Datasets:

colabfit
/

CrN-mMTP-Paramagnetic-ActiveLearning

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers list	nsites int32	nelements int32	nperiodic_dimensions int32	dimension_types list	names list	labels list	metadata string	has_forces bool	has_stress bool	element_filter string
PO_abf63294e32addc99ac7bf05f	abf63294e32addc99ac7bf05fd8a3b256ebbccd533cc2e665e4b2363fc8c770929ccd38c99d012beb8f07c09e7fec03d80a1a673d757318a00f1516960f90166	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.947376	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ 0.0029579868532040674, 0, 0 ], [ 0, 0.0029579868532040674, 0 ], [ 0, 0, -0.01625897577935875 ] ]	false	null	null	null	null	null	0	0	null	CO_da08cd45c9f4643d03f21d4c1	da08cd45c9f4643d03f21d4c16d6c9572c4ad80966cea69fe8f1167b5ace59532cc2c206327eea6e3f78db37e9fa00815dec77616ce32568d537b62b639a5169	51be11a73fc45e443735c6bdfc01458c48d5651556491e36a3891e8e13d00540177bf7283bbf5d6f289c6f2749ffbafba91451965d0a637fb8b30c1a58882714	[ [ 8.26, 0, 0 ], [ 0, 8.26, 0 ], [ 0, 0, 8.26 ] ]	[ [ 0, 0, 0 ], [ 4.13, 0, 0 ], [ 0, 4.13, 0 ], [ 4.13, 4.13, 0 ], [ 0, 0, 4.13 ], [ 4.13, 0, 4.13 ], [ 0, 4.13, 4.13 ], [ 4.13, 4.13, 4.13 ], [ 0, 2.065, 2.065 ], [ 4.13,...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__0" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_40da720c99ed9bd15cfc7abb8	40da720c99ed9bd15cfc7abb8b7c1d3e6f7380afdf877dc71ad67a9d819c49755f14193475558ad740c703e21b5ab825e8c6a53be0caec2754ba9f3be93f584d	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.18709	[ [ -0.358783, 0.496649, 0.643174 ], [ 0.256177, -0.216552, 0.507236 ], [ 0.77585, -0.305728, 0.097038 ], [ 0.323055, 0.498592, 0.481905 ], [ -0.069784, 0.018467, 0.027412 ], [ -0.011366, 0.052568, -0.454054 ], [ 0.182...	[ [ 0.005063051177360401, 0.00017515438321333166, -0.000010504649464318947 ], [ 0.00017515438321333166, 0.006430139034571893, -0.0002723064208520017 ], [ -0.000010504649464318947, -0.0002723064208520017, -0.012697954618409592 ] ]	false	null	null	null	null	null	1.056958	0.636077	null	CO_96c270261e23481305e49fc79	96c270261e23481305e49fc79f44ebab87d1822cf4bbaacd84bb1187580ce1f0b2dfc61dd4a3f4b3cbe977a90741c5df9e464ae535b9f5d0d3edec68801739b7	bde9a7f61ed7aead8b9772b25eec0e327f7f07a6f85644507bb96b938a8847b727e7246202bef0096fb3857aae4763d8737a148e9b2e77faa93283ea306d4068	[ [ 8.26, 0, 0 ], [ 0, 8.26, 0 ], [ 0, 0, 8.26 ] ]	[ [ 0.020052, -0.03084, -0.027939 ], [ 4.132065, 0.003316, -0.030222 ], [ -0.036944, 4.149989, -0.011732 ], [ 4.100429, 4.094812, -0.022173 ], [ -0.009606, 0.002345, 4.122896 ], [ 4.133965, -0.006163, 4.157093 ], [ -0....	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__1" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_dc1af0d6ac782c47c3545a4d5	dc1af0d6ac782c47c3545a4d5eeee539b5951b4b96f00b62d44e7471026a141b8a3ca9a64e9d4437649024cd761ce512440e5b9cf8524b3eb4a97560d2c062ab	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.346549	[ [ 0.558154, -0.104267, -0.373019 ], [ 0.094125, 0.729446, 0.089974 ], [ -0.165883, 0.355212, 0.281664 ], [ -0.352597, -0.288536, 0.218779 ], [ -0.191804, -0.088632, 0.404378 ], [ 0.070773, 0.237264, 0.152672 ], [ 0.2...	[ [ 0.005354608433016186, 0.00003511959834422307, -0.00012321669912201144 ], [ 0.00003511959834422307, 0.004505978259889768, -0.0002490950492907253 ], [ -0.00012321669912201144, -0.0002490950492907253, -0.013480820717474085 ] ]	false	null	null	null	null	null	0.95107	0.573652	null	CO_e2a9d4a27c30e8cbeeb4ffc5e	e2a9d4a27c30e8cbeeb4ffc5eed4f933318c5e7095fcaf0d9283e74522a0f8fd669066720c5e8322c2110544b422b2e5f5b46d4c0293d4c13cc2d1e46ddf4300	9be0fc452341e9c94d7ebcbb4a21f0c4392e555204b897b171c0b2af8e7b8463945b1dd1af4035b78ccfdeb7195b638ff3ccd05e2ccc6c58c970a6b03afec82e	[ [ 8.26, 0, 0 ], [ 0, 8.26, 0 ], [ 0, 0, 8.26 ] ]	[ [ -0.024858, -0.003573, 0.022593 ], [ 4.120005, -0.027422, 0.003328 ], [ 0.007587, 4.123144, -0.027236 ], [ 4.146933, 4.139499, -0.024334 ], [ 0.010044, -0.005397, 4.10902 ], [ 4.125292, -0.009162, 4.125127 ], [ -0.0...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__2" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_d2f74266e1989c15b21026701	d2f74266e1989c15b210267015f57760f7186d52bd4e4aaad2fb5f16d5ad18ebf234c0b92ba933fde3870b93b313dc85fad2bd03b10dd49a19ccfd9d41f4a777	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.729957	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ -0.029826299869779135, 0, 0 ], [ 0, -0.029826299869779135, 0 ], [ 0, 0, -0.0471817116827902 ] ]	false	null	null	null	null	null	0	0	null	CO_699d11e53d3dd73e230ae9fc3	699d11e53d3dd73e230ae9fc350c88abe682c8cc0260e0efdb6b5a671a75110462b388a42cbfe82a1f61537e655f020b688db6b209b96d8b3228e785808eb44f	b1a92ff3c65563084b7cfb35f63348846f1c82af552f4c3970373a4e8f144d726c22d644384b5933b8cde195cad0c8f6b4f2fc56d279da90ed07789e944e5a50	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ 0, 0, 0 ], [ 4.156577, 0, 0 ], [ 0, 4.156577, 0 ], [ 4.156577, 4.156577, 0 ], [ 0, 0, 4.156577 ], [ 4.156577, 0, 4.156577 ], [ 0, 4.156577, 4.156577 ], [ 4.156577, 4.156577, 4.156577 ], ...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__3" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_34a27d469c584ec6fb85cfe5c	34a27d469c584ec6fb85cfe5cc023e55eb3a96e509585278a37035a1b3831f4b62c8714131a36dc3d61dc0f0896758462cab1054e7671067524f88b73fd0b0b7	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.026815	[ [ 0.509661, -0.702186, -0.223036 ], [ 0.485132, -0.422934, 0.47349 ], [ 0.515828, 0.503851, -0.207222 ], [ -0.358928, -0.053135, -0.350747 ], [ 0.002558, 0.384564, -0.241206 ], [ -0.088154, -0.512404, 0.328292 ], [ -...	[ [ -0.02703323025397377, 0.00004798525230394877, -0.00002212668772808317 ], [ 0.00004798525230394877, -0.026866073850371586, 0.00007643559142568567 ], [ -0.00002212668772808317, 0.00007643559142568567, -0.0446970301662737 ] ]	false	null	null	null	null	null	1.055678	0.607524	null	CO_bc69dbaef47c0b55db23f3bc5	bc69dbaef47c0b55db23f3bc5b3050a66c126a1442ca8f3d480effef0fb9f68897d7bd2b3891f3e0130375944aee02919d9a4000859d3c7d5fdb691e96ca785a	21f532a059551851c580a2245ed788fae745121f4f0a8d0d47419fd46dbcc335b9d965890bdabf1cfb85b2de0e84437460580fa242efa111df263be61df6d61f	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ -0.032283, 0.032834, 0.014507 ], [ 4.124239, 0.017392, -0.023895 ], [ -0.033754, 4.129809, 0.015232 ], [ 4.171291, 4.156328, 0.033319 ], [ 0.000091, -0.014809, 4.169712 ], [ 4.176944, 0.016475, 4.136044 ], [ 0.0368...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__4" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_6c37cbf43d8a08fd2594e9911	6c37cbf43d8a08fd2594e9911ee16966dd5148d7b2aacc7083c96e06bdfa43862169fc9250d8dd6dd2f221dcfe145eebc235625ae6783feec4d9ae857f7fb344	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.145184	[ [ -0.333909, -0.54898, -0.300196 ], [ 0.09123, -0.443887, -0.068714 ], [ -0.320124, 0.594075, 0.123787 ], [ 0.087781, 0.67911, 0.28933 ], [ 0.332649, 0.686723, -0.37895 ], [ 0.426661, 0.14827, -0.211947 ], [ -0.05060...	[ [ -0.02777483634061845, -0.00001146542574456292, 0.00018375664124085434 ], [ -0.00001146542574456292, -0.027661743414111466, 0.000004567371664450145 ], [ 0.00018375664124085434, 0.000004567371664450145, -0.04523265370893996 ] ]	false	null	null	null	null	null	1.119317	0.536177	null	CO_48f9fd455d9b5df507405b961	48f9fd455d9b5df507405b96164d2cc8085d67f27881a5e21eb123d442b81dd3af714aab780609247feae14ae1f617333db9833676ab8f01e1f3c7f86b88afdb	de52ccb5deb4f9c0ccbf82d3cc514ba07295b53ec0cda0032cd0667cad6d6273b68a10d90ecaf13ff7d70f73c6ed471bf73d4b09de9f820b7d81d3865c2f3240	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ 0.013747, 0.035793, 0.036903 ], [ 4.14577, 0.012382, 0.018435 ], [ 0.011251, 4.120664, -0.015279 ], [ 4.136542, 4.128894, -0.019152 ], [ -0.019836, -0.035495, 4.183179 ], [ 4.123408, -0.021476, 4.173453 ], [ -0.010...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__5" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_f117f6f4d1510bbe9a458904d	f117f6f4d1510bbe9a458904da74d18bc4fac5832708e4d80a84e25f5b0d6158799db968761b7723aa87dee4cd7633314ae68b1251da68a1b394b751c7ccae21	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.487232	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ -0.045316849361978245, 0, 0 ], [ 0, -0.045316849361978245, 0 ], [ 0, 0, -0.06174706216084014 ] ]	false	null	null	null	null	null	0	0	null	CO_efb62742dc72d80ff77a14c27	efb62742dc72d80ff77a14c27de1d86891a0b5d1f745ab940f91c032dc5cdc252b72875906d9de202694200c83b5b10eff2a8c4f862a81430161a3337fde7675	ec498079e8844a1417df3e270848090e91913464eaf4a329258e95aad8a8d1f14b9502d8b9f661eebba8e10bf51833fe04ba8a985d83e37e8668589255aadfc8	[ [ 8.34, 0, 0 ], [ 0, 8.34, 0 ], [ 0, 0, 8.34 ] ]	[ [ 0, 0, 0 ], [ 4.17, 0, 0 ], [ 0, 4.17, 0 ], [ 4.17, 4.17, 0 ], [ 0, 0, 4.17 ], [ 4.17, 0, 4.17 ], [ 0, 4.17, 4.17 ], [ 4.17, 4.17, 4.17 ], [ 0, 2.085, 2.085 ], [ 4.17,...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__6" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_8353f86a0499621a6f5e4bfe2	8353f86a0499621a6f5e4bfe2b274f6615ed3f887bb101978a4ba9e94a632bccf6df869f2ab61b5dd399c9692a402410f322ade5046719a8dd1022dcd644ac99	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,908.853206	[ [ -0.277553, -0.175834, -0.671818 ], [ -0.034616, -0.018123, 0.43418 ], [ -0.515739, 0.058021, -0.40024 ], [ -0.206497, 0.140615, -0.495903 ], [ -0.308253, -0.670557, -0.303558 ], [ 0.326935, 0.131605, -0.510193 ], [ ...	[ [ -0.04318360090320856, 0.0000684492862553116, 0.00002531832339969682 ], [ 0.0000684492862553116, -0.04308094507434957, 0.00012267673224048646 ], [ 0.00002531832339969682, 0.00012267673224048646, -0.058638052379206655 ] ]	false	null	null	null	null	null	1.094427	0.553392	null	CO_57ee9920a2e919a6ee1b57ed5	57ee9920a2e919a6ee1b57ed5ab8ce21166c19781a3c6458764ef9a349d8707296ed4c4dbf7fec3c6918ef733be5c8691e9d64b5cc2aba70427b009336435ab6	4d57e7219e79d102ed5c5f4baccb5ffd694582f94d8e88a8fc2c53eb5249ca6a011b258a5c194ec097a2b81578e27d96a03af506c243469c71ce33a812b8881a	[ [ 8.34, 0, 0 ], [ 0, 8.34, 0 ], [ 0, 0, 8.34 ] ]	[ [ 0.021467, 0.018794, 0.035997 ], [ 4.17392, -0.010628, -0.02242 ], [ 0.017391, 4.164245, 0.033446 ], [ 4.177506, 4.17, 0.023535 ], [ 0.019627, 0.028201, 4.200024 ], [ 4.149317, -0.00311, 4.204444 ], [ -0.007503, ...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__7" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_2ce9984a270026abab8f5809d	2ce9984a270026abab8f5809d276e017d40cf3d31607be0473310802be77717ad60d2fc2c1864ce3170b517333e4b9c8d9def7e007c53a9f8a4b7f98a3983169	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,908.85756	[ [ -0.229408, -0.59589, 0.543457 ], [ 0.035762, -0.331253, -0.241641 ], [ 0.035131, 0.559772, -0.067313 ], [ 0.153369, 0.123595, 0.535225 ], [ -0.59243, 0.000274, -0.449946 ], [ 0.379274, -0.078116, -0.535332 ], [ 0.1...	[ [ -0.04310611859355743, 0.0001485260043436017, 0.000059655879319800374 ], [ 0.0001485260043436017, -0.043998626125409564, -0.00036255866690116674 ], [ 0.000059655879319800374, -0.00036255866690116674, -0.058298691688610356 ] ]	false	null	null	null	null	null	0.918419	0.554847	null	CO_00b830a986d9ef0f226a07a0c	00b830a986d9ef0f226a07a0cbebf8a8f4aab8e1468ce8c4bf0b5c17913545fe2c43307e9c51329322bb3d9c7a295b4bc615a051c1444d66179f74b3c42d12a1	c8428f01330ec9ae0172a359e3e6cfcd18ebff6b5d5d701ea038983b0a1276cfe813be6a92d3a6e3e7342af39f3bdb563e878ceef65a966bde5ff3d1e20b339b	[ [ 8.34, 0, 0 ], [ 0, 8.34, 0 ], [ 0, 0, 8.34 ] ]	[ [ 0.024631, 0.026831, -0.03603 ], [ 4.192685, 0.03178, 0.009274 ], [ 0.016255, 4.134805, 0.013212 ], [ 4.172002, 4.169833, -0.034025 ], [ 0.026366, 0.000264, 4.196855 ], [ 4.148233, 0.014876, 4.191851 ], [ -0.006072,...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__8" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_83997a42c7a86713394f497e3	83997a42c7a86713394f497e3bb0ae39e024d15bc2e8c078cdc745c78a2c724fb78ce2a7659072c18febec499f3352c467dcfd47c84130d16f293f7017ddb91a	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,905.17232	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ 0.03260033675634906, 0, 0 ], [ 0, 0.03260033675634906, 0 ], [ 0, 0, 0.03260033675634906 ] ]	false	null	null	null	null	null	0	0	null	CO_da08cd45c9f4643d03f21d4c1	da08cd45c9f4643d03f21d4c16d6c9572c4ad80966cea69fe8f1167b5ace59532cc2c206327eea6e3f78db37e9fa00815dec77616ce32568d537b62b639a5169	51be11a73fc45e443735c6bdfc01458c48d5651556491e36a3891e8e13d00540177bf7283bbf5d6f289c6f2749ffbafba91451965d0a637fb8b30c1a58882714	[ [ 8.26, 0, 0 ], [ 0, 8.26, 0 ], [ 0, 0, 8.26 ] ]	[ [ 0, 0, 0 ], [ 4.13, 0, 0 ], [ 0, 4.13, 0 ], [ 4.13, 4.13, 0 ], [ 0, 0, 4.13 ], [ 4.13, 0, 4.13 ], [ 0, 4.13, 4.13 ], [ 4.13, 4.13, 4.13 ], [ 0, 2.065, 2.065 ], [ 4.13,...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__9" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_f6d43436d4ae35841304068de	f6d43436d4ae35841304068de411887e1b180f6310f7b7b6fe9b77d0ff575e62fb756cc1494d6aed04499479cbb18fa8dcc98c287fe64ee74d72b80dc695cd4f	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,904.490675	[ [ 0.110141, -0.322066, 0.037156 ], [ 0.244369, 0.771097, -0.180423 ], [ 0.540408, 0.577445, -0.038477 ], [ -0.352183, 0.014853, -0.043251 ], [ -0.180541, -0.320837, -0.752433 ], [ 0.242496, 0.051793, 0.641718 ], [ 0....	[ [ 0.03401790193844425, 0.000036420258489045, -0.00006029704281199698 ], [ 0.000036420258489045, 0.03580056579461561, 0.00006859784520964631 ], [ -0.00006029704281199698, 0.00006859784520964631, 0.035314040825354845 ] ]	false	null	null	null	null	null	1.177414	0.585752	null	CO_cf87f4e73c55d92390c3dc776	cf87f4e73c55d92390c3dc7762383b4c285407671915ad904abefc7f3571d0cdd43bc79dc06190e9bc3049d8b171ac02eaa7f6f72f7a283fffb6369553ed9575	afcef541ff1ed98e9a234a6a84ce8d483ba9b94ee851303f4b0643686f342405bbf213b55c5eb31f980fa5f9078b4200cafd6c2f2c6cdff9b027ffd271e41cbf	[ [ 8.26, 0, 0 ], [ 0, 8.26, 0 ], [ 0, 0, 8.26 ] ]	[ [ -0.006577, 0.01963, 0.002384 ], [ 4.104642, -0.036865, -0.000871 ], [ -0.02868, 4.113397, 0.002296 ], [ 4.141564, 4.133552, -0.000978 ], [ 0.000452, 0.025459, 4.161718 ], [ 4.123227, -0.007974, 4.102659 ], [ -0.004...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__10" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
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PO_5d3fcda5391e8c4c22d3d2301	5d3fcda5391e8c4c22d3d230131aea6551585293b5dead1caf8d38770bbdb77228ff8b11acb8720c2169c81a2bbc64ebdb73a1b6f9b2e36adb84e55d4d7e8d29	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,904.644147	[ [ 0.301022, -0.40312, -0.319565 ], [ 0.351083, 0.143208, -0.124662 ], [ -0.434685, 0.2082, -0.318499 ], [ -0.436573, 0.31512, -0.423024 ], [ 0.654948, -0.242031, 0.143399 ], [ -0.439007, 0.40421, 0.470456 ], [ -0.148...	[ [ 0.001799572285620579, 0.0000976954532814761, 0.000007771842409211089 ], [ 0.0000976954532814761, 0.003017688916038072, -0.00009503927601015333 ], [ 0.000007771842409211089, -0.00009503927601015333, 0.0018402051835378522 ] ]	false	null	null	null	null	null	1.061727	0.594239	null	CO_8e74884fa60a30c245f7149b5	8e74884fa60a30c245f7149b506f19a6ec3ad522d7db3956b5d86021ec7255cdf0524127fcd0766b130add0c174e6c7cc6ef712c0fafc07ebe2bee387f74df87	1b1e678d80cdd7dec435a8e68b19f4cd57670c472b8d2cc2dd59a95ad5d00a88068bb999443dff663943ad379baf42ded33f6f849f0695f59d0e2e3e62e66d6a	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ -0.034205, 0.014269, 0.017547 ], [ 4.122493, -0.007359, 0.005311 ], [ 0.034898, 4.132968, 0.028957 ], [ 4.176944, 4.128645, 0.021799 ], [ -0.035687, 0.016927, 4.164807 ], [ 4.1609, -0.02113, 4.119833 ], [ -0.002877...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__13" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_805812d75f794a769334cb140	805812d75f794a769334cb1404970ed30cf45f3de44e415242c38d9e62703484bf45cfe98a1c108d1c4469560ae10566e0c259864aba421ddc631ff2ede7c753	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,904.70374	[ [ -0.140163, -0.174932, 0.094865 ], [ 0.592832, -0.140714, 0.81627 ], [ -0.485963, 0.348177, -0.671137 ], [ 0.17482, 0.740527, 0.21294 ], [ 0.212356, 0.446524, -0.506553 ], [ 0.191389, -0.212292, -0.879498 ], [ 0.429...	[ [ 0.0026769410581311535, -0.00006430525105619137, -0.00002260361601926432 ], [ -0.00006430525105619137, 0.0014870989648010575, 0.00007792033533947224 ], [ -0.00002260361601926432, 0.00007792033533947224, 0.0029307643834348036 ] ]	false	null	null	null	null	null	1.047803	0.569151	null	CO_d21b4b87d269501dc60136648	d21b4b87d269501dc60136648a79c776492619973c0d911ea9a751a55d20d03545705278cace65bad01ba9219a2387e3f07bebedcba731ef367d4a8b764ddf03	e2ffff7eb6c4fc111dd58439cda7f2a483abb9ddd919f70fd9e94b90584c0e16aaeb8a6e0a347139abc9ad8665f2b9dd7f568c49e507a26582cb101f8d8165a4	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ 0.004668, 0.002583, -0.018748 ], [ 4.131139, 0.010043, -0.025284 ], [ 0.021366, 4.126982, 0.035756 ], [ 4.14868, 4.120664, -0.002153 ], [ -0.007447, -0.032105, 4.184094 ], [ 4.148014, 0.023525, 4.19249 ], [ -0.0251...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__14" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_4eabfb42af8309224e2f903ff	4eabfb42af8309224e2f903ff2aa05db38d28dbae92f8a4e9183f076a3ddcbcc70997069d5f5581c976c6b5a38bdcc320f90ba7f726212d0c5fc2b12505e8226	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,905.304296	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ -0.015420144949547668, 0, 0 ], [ 0, -0.015420144949547668, 0 ], [ 0, 0, -0.015420144949547668 ] ]	false	null	null	null	null	null	0	0	null	CO_efb62742dc72d80ff77a14c27	efb62742dc72d80ff77a14c27de1d86891a0b5d1f745ab940f91c032dc5cdc252b72875906d9de202694200c83b5b10eff2a8c4f862a81430161a3337fde7675	ec498079e8844a1417df3e270848090e91913464eaf4a329258e95aad8a8d1f14b9502d8b9f661eebba8e10bf51833fe04ba8a985d83e37e8668589255aadfc8	[ [ 8.34, 0, 0 ], [ 0, 8.34, 0 ], [ 0, 0, 8.34 ] ]	[ [ 0, 0, 0 ], [ 4.17, 0, 0 ], [ 0, 4.17, 0 ], [ 4.17, 4.17, 0 ], [ 0, 0, 4.17 ], [ 4.17, 0, 4.17 ], [ 0, 4.17, 4.17 ], [ 4.17, 4.17, 4.17 ], [ 0, 2.085, 2.085 ], [ 4.17,...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__15" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_d30b597ea3db83da12391c7dd	d30b597ea3db83da12391c7dd0af2be4e5d2cf697596404f68206bf77b6ee1c3f158dbb49ec51c8321b30ace5ff2eb0014ddb0e8eb5249be9405052a868c7047	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,904.693672	[ [ 0.112569, 0.289159, -0.144716 ], [ 0.349605, 0.357918, -0.640411 ], [ -0.374707, -0.160183, -0.836726 ], [ -0.103694, 0.048925, -0.056101 ], [ 0.175562, 0.001917, -0.103653 ], [ -0.21583, -0.246916, 0.450354 ], [ 0...	[ [ -0.013639632606665904, 0.000029969296132888214, -0.00011056834362746333 ], [ 0.000029969296132888214, -0.01373986813688983, -0.000053272427862792316 ], [ -0.00011056834362746333, -0.000053272427862792316, -0.013732808932537562 ] ]	false	null	null	null	null	null	1.129764	0.542069	null	CO_f6450c0e4a9fbece2963b5dc7	f6450c0e4a9fbece2963b5dc792e52dbf14d11e8c3bfc9c33f0428594da869ff94a8131aafdae48b75bcee634750e82f0f62ea85d58d87e4ad073e366a58d2a5	3a27c3d082c8e0bcc0e290bfc79f2b2bb528f4652ab92cdbe4a9b6c76d3de91a07e954adfecf307c380159845dc234cfedb41a5c7418cee88475373d9639b6c7	[ [ 8.34, 0, 0 ], [ 0, 8.34, 0 ], [ 0, 0, 8.34 ] ]	[ [ -0.016783, -0.011633, 0.016991 ], [ 4.147399, -0.029401, 0.035234 ], [ 0.024915, 4.17025, 0.027414 ], [ 4.175921, 4.156239, 0.016895 ], [ -0.002345, 0.001049, 4.167748 ], [ 4.176922, 0.017768, 4.149067 ], [ -0.0248...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__16" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_e8e4b82527f0c327b86c00d95	e8e4b82527f0c327b86c00d95d9ec12c9fe3275e6c8ae2ac8dff4048f3d58731ae1fde5d76f147c704913c742b86a13cefc2fe3602cab5ba52972fa3e02e8397	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,904.613943	[ [ -0.411049, -0.173988, -0.064066 ], [ -0.266183, 0.562046, -0.262595 ], [ -0.497461, 0.345014, 0.52328 ], [ -0.176303, -0.556511, -0.195201 ], [ -0.696812, -0.490206, -0.328123 ], [ 0.503406, 0.593831, -0.019968 ], [ ...	[ [ -0.013503887296111733, -0.0000237875362288021, 0.00004140020799122481 ], [ -0.0000237875362288021, -0.013130035626106365, -6.998869272333975e-7 ], [ 0.00004140020799122481, -6.998869272333975e-7, -0.013825162977462689 ] ]	false	null	null	null	null	null	1.290216	0.584731	null	CO_b6c903267fa1057ae3da90400	b6c903267fa1057ae3da904007bed617ea2027eebe2ea729b0ea4f0670dd10eb43636f78b41a7d0912eb719c616bbac99d833f84b8e9d93ebf436ca5c0fad150	be4114c87a26764440cd924e0b07750fe44c86d4c17f532e6004a68b56a5aec74557900d04eb8a2f7db59dc88309a0667804cae4c395f81ea17f301080430bf6	[ [ 8.34, 0, 0 ], [ 0, 8.34, 0 ], [ 0, 0, 8.34 ] ]	[ [ 0.027969, -0.003768, 0.016582 ], [ 4.189766, -0.017591, 0.013031 ], [ 0.02959, 4.151152, -0.034798 ], [ 4.193352, 4.19969, 0.009382 ], [ 0.030586, 0.025347, 4.186346 ], [ 4.144146, -0.020682, 4.178674 ], [ 0.023601...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__17" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
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PO_e24313b73559237c8be7466bb	e24313b73559237c8be7466bbd0d91f146b5d9e3d90dae94d967bacfb53c086cf085232c9add22d4adacbecb13632fc3aad0e5d8e15cdd83c719ecac21a92512	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.548729	[ [ 0.035001, -0.926729, 0.51594 ], [ -0.75827, -0.369711, 0.557234 ], [ -0.354589, -0.262224, -1.104969 ], [ -0.668946, 0.442391, 0.422368 ], [ 0.890975, -0.563949, -0.56048 ], [ -0.300669, 0.682635, -0.460602 ], [ -0...	[ [ 0.007397345761828904, -0.0006983675505018474, -0.004555673059365733 ], [ -0.0006983675505018474, 0.003864506162162232, -0.0001985733635562508 ], [ -0.004555673059365733, -0.0001985733635562508, 0.006019377075138493 ] ]	false	null	null	null	null	null	1.645651	0.834643	null	CO_64a15336397f28b9872522d93	64a15336397f28b9872522d936060436faca3d1a770c4b67c88120891a3ab7662b9e32d76fef6955587985b2cfb476c380a0355ecdf00ba49c00652d506160e2	eb96f3076413f354d4dad5abe8bf91fccdf5fb8c6d21fe678c2911cd3a68857452d2d7cbc66a007ce729245c04c76f0ae6be519fc1dd5496c0fb185608eb08da	[ [ 8.26, 0, 0 ], [ 0, 8.26, 0 ], [ 0, 0, 8.26 ] ]	[ [ 0.020369, 0.03326, 0.000042 ], [ 4.162131, 0.003191, -0.031378 ], [ 0.011272, 4.13, 0.033883 ], [ 4.158084, 4.123805, -0.017704 ], [ -0.019152, 0.015438, 4.126613 ], [ 4.16304, -0.019597, 4.158827 ], [ 0.007328, ...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__20" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_a609b2377175737201ab61f8a	a609b2377175737201ab61f8aa9c2a808c2bf52e4caf3c0279220ba3d1c866fb940a876596b4592ab2d2b608944d70e9ee04cb07e232c0f7c5b6db1b3fa19b9e	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,910.088876	[ [ -0.287868, -0.269314, -0.412866 ], [ -0.143103, 0.223783, 0.470377 ], [ -0.265674, 0.266779, -0.420431 ], [ -0.156228, -0.233204, 0.411445 ], [ -0.013389, -0.003447, 0.465367 ], [ 0.012271, -0.003065, 0.41223 ], [ ...	[ [ -0.027254206448682972, -0.000019672421704121774, -0.00389540058954632 ], [ -0.000019672421704121774, -0.024462534546081327, 0.001984554319259213 ], [ -0.00389540058954632, 0.001984554319259213, -0.0375358004407532 ] ]	false	null	null	null	null	null	0.941858	0.416683	null	CO_699d11e53d3dd73e230ae9fc3	699d11e53d3dd73e230ae9fc350c88abe682c8cc0260e0efdb6b5a671a75110462b388a42cbfe82a1f61537e655f020b688db6b209b96d8b3228e785808eb44f	b1a92ff3c65563084b7cfb35f63348846f1c82af552f4c3970373a4e8f144d726c22d644384b5933b8cde195cad0c8f6b4f2fc56d279da90ed07789e944e5a50	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ 0, 0, 0 ], [ 4.156577, 0, 0 ], [ 0, 4.156577, 0 ], [ 4.156577, 4.156577, 0 ], [ 0, 0, 4.156577 ], [ 4.156577, 0, 4.156577 ], [ 0, 4.156577, 4.156577 ], [ 4.156577, 4.156577, 4.156577 ], ...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__21" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_a80e88d6c194e7af63982b706	a80e88d6c194e7af63982b7063cfc0ce38cd4d5c90e3247277abee285765ee8227aef523924c33382183c98c45b26f7efdc9a52c3a0ec792dc12656fe8d10ab4	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.929961	[ [ -0.002816, -0.144771, -0.598247 ], [ 0.058631, -0.802794, -0.645687 ], [ 0.18401, 0.244865, 0.702195 ], [ 0.269823, -0.350279, 0.063847 ], [ -0.176846, -0.328556, 0.658489 ], [ 0.051854, 1.035924, -0.151728 ], [ 0....	[ [ -0.03333772792895539, -0.008410759220430497, 0.005999014660794883 ], [ -0.008410759220430497, -0.03221397695685211, 0.001132802165950511 ], [ 0.005999014660794883, 0.001132802165950511, -0.028399163323601796 ] ]	false	null	null	null	null	null	1.206092	0.688216	null	CO_0fa4d58bf8a94b4b4ba6ba7f9	0fa4d58bf8a94b4b4ba6ba7f987a4344f381fb575462d14c90c112027878d7db77dd64ed91b38b2a4bafdabb160e4f6f78e80537d9ebb2e1b2af0ee6afc63972	1e1074faa85cd87ef238fd73f374b9431428367fe91dc77d9f8973864c7ace0726ecebb0d029b5090595d272ccc64a7177a05cb33a1351ecef8b0d3eeb9c2c60	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ 0.016275, 0.009561, 0.01145 ], [ 4.152005, 0.016038, 0.031571 ], [ 0.015149, 4.158822, -0.034064 ], [ 4.125486, 4.15001, 0.002527 ], [ 0.001991, 0.019065, 4.140283 ], [ 4.156161, -0.008135, 4.165638 ], [ -0.019516,...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__22" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
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PO_be6171a18b7d8b094eeece909	be6171a18b7d8b094eeece9090df405d6ba1d07296bcfbe93dc4bd44f44ede72255539857a89773c46b45f0e8cd29e76675a0be61d50840ab8505989e0d0468d	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.467367	[ [ 0.119904, -0.722534, 0.112533 ], [ 0.020189, 0.130676, -0.271717 ], [ 0.125471, 0.069528, -0.19214 ], [ 0.71793, -0.376411, -0.336733 ], [ 0.329756, 0.770218, -0.708726 ], [ -0.413971, -0.040993, 0.658307 ], [ -0.0...	[ [ -0.045707741382416386, 0.002868133180083609, -0.002424103192817966 ], [ 0.002868133180083609, -0.04285713640498329, 0.00788887376029856 ], [ -0.002424103192817966, 0.00788887376029856, -0.041475007975608026 ] ]	false	null	null	null	null	null	1.370042	0.654731	null	CO_0d05fd4eff1798ac61006e8d4	0d05fd4eff1798ac61006e8d466a0cf27c1c39af1827ee8420fbb4e913ca7664a33ad9c105dec176552f8a8fa56aefae06cb2e66cb7e353015ef0fe00c67a73a	85a1072f3a7158a4e197f0959e1199dd8e412ea25f1392016d186d9c882a4c16af9d1d7b339b7a29212a133337ff90e09c8f1a755c79606bafa1172bf7ef423a	[ [ 8.34, 0, 0 ], [ 0, 8.34, 0 ], [ 0, 0, 8.34 ] ]	[ [ 0.006972, 0.026885, 0.031598 ], [ 4.197689, 0.026003, -0.002474 ], [ 0.028387, 4.177423, 0.01842 ], [ 4.162077, 4.16583, 0.012134 ], [ -0.015483, -0.016469, 4.185929 ], [ 4.19527, -0.012823, 4.137724 ], [ -0.032404...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__26" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_7b664d0486b96fad3a9e1afc2	7b664d0486b96fad3a9e1afc2ba2fd9871d1defc5a03b0c69fe6051c6dc0dc190444ee95232ee9ddeb6c30503d3abba02e44ff883a82a0e5b605f7089b3f6c8a	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,910.598001	[ [ 0.243464, 0.000877, -0.256347 ], [ 0.236446, -0.248281, -0.03563 ], [ 0.22997, 0.0065, 0.182431 ], [ -0.232921, 0.270269, -0.033833 ], [ 0.002252, -0.238854, 0.250303 ], [ -0.000527, -0.026163, 0.030233 ], [ -0.575...	[ [ -0.0028374956847538792, 0.006445298024499879, -0.004343065697057237 ], [ 0.006445298024499879, -0.0011099617194958499, 0.00432602935592431 ], [ -0.004343065697057237, 0.00432602935592431, 0.003159413506682383 ] ]	false	null	null	null	null	null	0.730395	0.325731	null	CO_da08cd45c9f4643d03f21d4c1	da08cd45c9f4643d03f21d4c16d6c9572c4ad80966cea69fe8f1167b5ace59532cc2c206327eea6e3f78db37e9fa00815dec77616ce32568d537b62b639a5169	51be11a73fc45e443735c6bdfc01458c48d5651556491e36a3891e8e13d00540177bf7283bbf5d6f289c6f2749ffbafba91451965d0a637fb8b30c1a58882714	[ [ 8.26, 0, 0 ], [ 0, 8.26, 0 ], [ 0, 0, 8.26 ] ]	[ [ 0, 0, 0 ], [ 4.13, 0, 0 ], [ 0, 4.13, 0 ], [ 4.13, 4.13, 0 ], [ 0, 0, 4.13 ], [ 4.13, 0, 4.13 ], [ 0, 4.13, 4.13 ], [ 4.13, 4.13, 4.13 ], [ 0, 2.065, 2.065 ], [ 4.13,...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__27" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_0c40cffc324d4a590af081f91	0c40cffc324d4a590af081f9148439715ecbe5465ccccbf4050ce0fc59ab103b052cb44fb65a0c53ac9058c8cbc7b09a771b3c979d69bf8d4c634c1abf8b2714	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.987377	[ [ -0.234592, -0.174454, -0.53012 ], [ -1.140831, 0.565784, -0.582882 ], [ 1.232716, -0.579891, -0.755176 ], [ -1.158372, -0.192863, -0.553237 ], [ 0.211352, -0.027464, -0.175519 ], [ -0.324755, 0.031898, 0.523546 ], [ ...	[ [ 0.005551105708756009, 0.0034978371139685045, 0.0008676254894297176 ], [ 0.0034978371139685045, -0.0017126535614729315, 0.009628105669448744 ], [ 0.0008676254894297176, 0.009628105669448744, 0.005847938356786358 ] ]	false	null	null	null	null	null	1.614188	0.771706	null	CO_32b39b9b745c71e977df2d6a8	32b39b9b745c71e977df2d6a835e2d70d0bdc7c8573d8d896c91333ff5faf4802ca30c65259b6bf930acf5c9af9ddd53bd8f9492c4332a8342b24bc462d3b2a3	6dfc02810ca31911a83d27c03b676dbe7dffe1cd46ccf3596cf0ecabbb7fba130b0341e6f996205bf017e4efa0f632490da26dcffdb0e9dd3bf5d20ff416a5c9	[ [ 8.26, 0, 0 ], [ 0, 8.26, 0 ], [ 0, 0, 8.26 ] ]	[ [ 0.03487, -0.011776, 0.031543 ], [ 4.164775, -0.022916, 0.017249 ], [ -0.029568, 4.157836, 0.032343 ], [ 4.158662, 4.13793, 0.032795 ], [ 0.00152, 0.004558, 4.127192 ], [ 4.139829, -0.013285, 4.102577 ], [ 0.027377,...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__28" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
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PO_0d5e2b24af89c8486f81e9030	0d5e2b24af89c8486f81e9030f06a1f8974c5983d84d226fa1e646eec76378600a18b3a34a2aea616f1baf90271fd1173194be998668f41c2cef3bde8b40f804	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,910.067106	[ [ 0.500819, -0.452168, 0.003524 ], [ 0.424615, -0.179704, -0.254211 ], [ -0.396476, -0.458347, 0.046707 ], [ 0.383416, 0.207123, -0.194147 ], [ 0.156534, -0.15387, -0.00196 ], [ 0.270289, -0.460795, 0.236039 ], [ -0....	[ [ -0.030675089497717068, -0.0040370204421999, 0.000034643444450286294 ], [ -0.0040370204421999, -0.031329931188265006, -0.0020202108011747088 ], [ 0.000034643444450286294, -0.0020202108011747088, -0.02645740026386958 ] ]	false	null	null	null	null	null	0.968296	0.407715	null	CO_699d11e53d3dd73e230ae9fc3	699d11e53d3dd73e230ae9fc350c88abe682c8cc0260e0efdb6b5a671a75110462b388a42cbfe82a1f61537e655f020b688db6b209b96d8b3228e785808eb44f	b1a92ff3c65563084b7cfb35f63348846f1c82af552f4c3970373a4e8f144d726c22d644384b5933b8cde195cad0c8f6b4f2fc56d279da90ed07789e944e5a50	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ 0, 0, 0 ], [ 4.156577, 0, 0 ], [ 0, 4.156577, 0 ], [ 4.156577, 4.156577, 0 ], [ 0, 0, 4.156577 ], [ 4.156577, 0, 4.156577 ], [ 0, 4.156577, 4.156577 ], [ 4.156577, 4.156577, 4.156577 ], ...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__30" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_c2fc79659d48f0a7b1ee5bca2	c2fc79659d48f0a7b1ee5bca29865bf60feb79ec7f0108a304dfd1bd6bf8cfd87cd10a75fce0c1414892ce3873611ebd5f545cf2a7809be3c31189bb52249b56	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.666011	[ [ 0.153886, -0.266309, 0.71008 ], [ -0.754475, -0.624498, 0.510989 ], [ -0.049198, 0.298411, -0.256335 ], [ 0.387624, 0.832353, 0.601969 ], [ -1.030892, 0.427419, -0.010754 ], [ -0.277185, 0.874411, -0.697542 ], [ -0...	[ [ -0.02702832346254005, -0.0041931483142220735, -0.0009160695886643029 ], [ -0.0041931483142220735, -0.026361741329203735, 0.0036794669541785506 ], [ -0.0009160695886643029, 0.0036794669541785506, -0.03232599940562524 ] ]	false	null	null	null	null	null	1.292743	0.69131	null	CO_6d9d6a9ad0c22dadc4406a867	6d9d6a9ad0c22dadc4406a8670830e8d5e04a54e5728ab3360ae65755ae3b854c0525b934d20ddb652ae8e5f217b7f9fd6d67f30ce28e3e13c5b77bcfaf8a8fd	086e9d988c0fd6a6f1a5294fbc013e31c60dea1bbe5eae904e6ac2413a8b519c3dae901b774736f5be28122a0305407cd002864dec97cd0bc9a1fcd3f72c8ae8	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ 0.001008, -0.018972, -0.024139 ], [ 4.177277, 0.020395, 0.000394 ], [ -0.011491, 4.175115, 0.01736 ], [ 4.140948, 4.1402, 0.001146 ], [ 0.024467, -0.022187, 4.176695 ], [ 4.164558, -0.036365, 4.155579 ], [ 0.028341...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__31" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_9d7fad47f748c2be6edbc50c0	9d7fad47f748c2be6edbc50c09b632418232bf178a7fd26f012459eb013f20c1559f2183a200570fd2c758f4a66b1fa1512676cbf97763b11da9950fef11a241	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,909.434714	[ [ -0.067052, 0.330696, -0.055062 ], [ 0.325461, -0.251979, -0.752616 ], [ 0.193904, -0.071283, 0.207296 ], [ -0.368222, 0.074979, -0.460938 ], [ -0.078603, 0.727652, -0.625938 ], [ 0.048333, -0.869211, 0.692091 ], [ ...	[ [ -0.026840883681649053, 0.0022031806847965345, 0.0022570161414313585 ], [ 0.0022031806847965345, -0.025326853933924073, 0.0021118628419489554 ], [ 0.0022570161414313585, 0.0021118628419489554, -0.029556689173668868 ] ]	false	null	null	null	null	null	1.445273	0.698901	null	CO_545b4b9378d201467901f56cc	545b4b9378d201467901f56cc9a33b523a4efa65fa4514251b3bc61d41e15ecf97694585026cfc9868bcf71130f365d98d6a2407c727160e3df2a0dba93a8f0a	a8db6433685a7ed519af87c546ad7ff0ff86b3dcae7acc328a7783a9ebbb193a1c5a460d0997e5495ed9a39b7e2590a4a2d713a4403388ab47a91d7098ca9f8b	[ [ 8.313154, 0, 0 ], [ 0, 8.313154, 0 ], [ 0, 0, 8.313154 ] ]	[ [ -0.007136, -0.009573, -0.023993 ], [ 4.126317, 0.008914, -0.008945 ], [ 0.008647, 4.170044, -0.013217 ], [ 4.147931, 4.145936, 0.012391 ], [ -0.005304, -0.03003, 4.164142 ], [ 4.131139, 0.022294, 4.167301 ], [ -0.0...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__32" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,
PO_8a8d6facdc76c003f634c6e5b	8a8d6facdc76c003f634c6e5b832d3ceafe932506d585271bd6bf645b07f395eae219b7535caf124fb6f4fbf4ebab7c86e4e6b76cb5f430eb125404b417e0242	2026-04-14T13:05:30	DS_zjs2zamw2hvn_0	1	ABINIT	DFT-PBE	-84,910.140849	[ [ 0.200235, 0.223131, 0.436948 ], [ -0.1659, 0.244901, 0.405898 ], [ -0.325167, 0.202758, -0.008195 ], [ -0.07838, -0.242705, -0.105993 ], [ 0.022535, -0.473215, 0.403359 ], [ -0.023465, -0.489498, 0.421018 ], [ -0.0...	[ [ -0.04629547918692805, 0.000008595163101442659, -0.0019215636927512663 ], [ 0.000008595163101442659, -0.04935231981073182, 0.0019404502966300077 ], [ -0.0019215636927512663, 0.0019404502966300077, -0.04947710309919171 ] ]	false	null	null	null	null	null	0.809759	0.298855	null	CO_efb62742dc72d80ff77a14c27	efb62742dc72d80ff77a14c27de1d86891a0b5d1f745ab940f91c032dc5cdc252b72875906d9de202694200c83b5b10eff2a8c4f862a81430161a3337fde7675	ec498079e8844a1417df3e270848090e91913464eaf4a329258e95aad8a8d1f14b9502d8b9f661eebba8e10bf51833fe04ba8a985d83e37e8668589255aadfc8	[ [ 8.34, 0, 0 ], [ 0, 8.34, 0 ], [ 0, 0, 8.34 ] ]	[ [ 0, 0, 0 ], [ 4.17, 0, 0 ], [ 0, 4.17, 0 ], [ 4.17, 4.17, 0 ], [ 0, 0, 4.17 ], [ 4.17, 0, 4.17 ], [ 0, 4.17, 4.17 ], [ 4.17, 4.17, 4.17 ], [ 0, 2.085, 2.085 ], [ 4.17,...	[ true, true, true ]	Cr32N32	CrN	AB	[ "Cr", "N" ]	[ 0.5, 0.5 ]	[ 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, ...	64	2	3	[ 1, 1, 1 ]	[ "CrN-mMTP-Paramagnetic-ActiveLearning__33" ]	null	{"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}}	true	true	,Cr,N,

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Cite this dataset
Kotykhov, A. S., Hodapp, M., Tantardini, C., Kravtsov, K., Kruglov, I., Shapeev, A. V., and Novikov, I. S. CrN-mMTP-Paramagnetic-ActiveLearning. ColabFit, 2024. https://doi.org/None

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Dataset Name

CrN-mMTP-Paramagnetic-ActiveLearning

Description

Training set for a magnetic Moment Tensor Potential (mMTP) for paramagnetic B1-CrN, created via active learning. Contains 2423 configurations of 64-atom CrN supercells with collinear atomic magnetic moments and magnetic forces (negative derivatives of energy with respect to magnetic moments, in eV/mu_B). Configurations generated using constrained DFT (cDFT) with ABINIT and PAW PBE pseudopotentials with a 6x6x6 k-point mesh and 25 Hartree plane-wave cutoff energy. The fitted mMTP accurately reproduces elastic constants, phonon spectrum, linear thermal expansion coefficient, and specific heat capacity of paramagnetic B1-CrN, with thermal properties (quasi-harmonic approximation) in good agreement with experimental results. Note: ColabFit dataset contains energy, atomic forces, and stress. Refer to the original files for per-atom magnetic moment and magnetic force data.

Dataset authors

Alexey S. Kotykhov, Max Hodapp, Christian Tantardini, Konstantin Kravtsov, Ivan Kruglov, Alexander V. Shapeev, Ivan S. Novikov

Publication

https://doi.org/10.48550/arXiv.2412.20214

Original data link

https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP

License

CC-BY-4.0

Number of unique molecular configurations

1702

Number of atoms

150080

Elements included

Cr, N

Properties included

energy, atomic forces, cauchy stress

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

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Cite this dataset Kotykhov, A. S., Hodapp, M., Tantardini, C., Kravtsov, K., Kruglov, I., Shapeev, A. V., and Novikov, I. S. CrN-mMTP-Paramagnetic-ActiveLearning. ColabFit, 2024. https://doi.org/None