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{
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{
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"density": 7.853347981914416,
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"volume": 246.19666605317875,
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"formula_full": "Cr3 Ni1 Sn8",
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},
{
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"structure_string": "Cr3 Ni1 Sb4\n1.0\n2.018796 -3.496658 0.000000\n2.018796 3.496658 0.000000\n0.000000 0.000000 11.343395\nCr Ni Sb\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.243729 Cr\n0.000000 0.000000 0.756271 Cr\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.887969 Sb\n0.333333 0.666667 0.373428 Sb\n0.666667 0.333333 0.112031 Sb\n0.666667 0.333333 0.626572 Sb\n",
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},
{
"id": "mp-774406",
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"structure_string": "Cr3 Ni1 P6 O24\n1.0\n7.674605 -4.291272 0.000000\n7.674605 4.291272 0.000000\n5.275131 0.000000 7.034740\nCr Ni P O\n3 1 6 24\ndirect\n0.142402 0.142402 0.142402 Cr\n0.357836 0.357836 0.357836 Cr\n0.642669 0.642669 0.642669 Cr\n0.856382 0.856382 0.856382 Ni\n0.465753 0.751254 0.033062 P\n0.751254 0.033062 0.465753 P\n0.033062 0.465753 0.751254 P\n0.965714 0.532192 0.251939 P\n0.251939 0.965714 0.532192 P\n0.532192 0.251939 0.965714 P\n0.501466 0.289215 0.134110 O\n0.134110 0.501466 0.289215 O\n0.284595 0.927141 0.056213 O\n0.289215 0.134110 0.501466 O\n0.425767 0.582292 0.219201 O\n0.639197 0.761832 0.022075 O\n0.927141 0.056213 0.284595 O\n0.582292 0.219201 0.425767 O\n0.219201 0.425767 0.582292 O\n0.990811 0.362748 0.220565 O\n0.949192 0.713996 0.078188 O\n0.220565 0.990811 0.362748 O\n0.761832 0.022075 0.639197 O\n0.056213 0.284595 0.927141 O\n0.022075 0.639197 0.761832 O\n0.780424 0.561804 0.423336 O\n0.423336 0.780424 0.561804 O\n0.078188 0.949192 0.713996 O\n0.362748 0.220565 0.990811 O\n0.561804 0.423336 0.780424 O\n0.722591 0.860773 0.493266 O\n0.713996 0.078188 0.949192 O\n0.860773 0.493266 0.722591 O\n0.493266 0.722591 0.860773 O\n",
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{
"id": "mp-775135",
"created_at": "2022-09-04T14:45:00.013077Z",
"structure_string": "Cr3 Ni1 P4 O16\n1.0\n5.771395 0.000000 0.000000\n0.000000 4.781300 0.000000\n0.000000 0.048821 9.933396\nCr Ni P O\n3 1 4 16\ndirect\n0.000000 0.474887 0.770866 Cr\n0.500000 0.529986 0.228405 Cr\n0.500000 0.971815 0.730200 Cr\n0.000000 0.038094 0.272020 Ni\n0.500000 0.092214 0.405299 P\n0.500000 0.412876 0.908281 P\n0.000000 0.575950 0.092891 P\n0.000000 0.916248 0.592520 P\n0.500000 0.164818 0.554541 O\n0.296615 0.247368 0.328639 O\n0.703385 0.247368 0.328639 O\n0.000000 0.231564 0.613771 O\n0.000000 0.260967 0.103863 O\n0.293791 0.265338 0.829250 O\n0.706209 0.265338 0.829250 O\n0.500000 0.326962 0.055498 O\n0.000000 0.670979 0.945623 O\n0.789427 0.716950 0.169921 O\n0.210573 0.716950 0.169921 O\n0.500000 0.728817 0.891000 O\n0.500000 0.776331 0.386175 O\n0.794143 0.766086 0.673269 O\n0.205857 0.766086 0.673269 O\n0.000000 0.836007 0.446893 O\n",
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{
"id": "mp-1226323",
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"structure_string": "Cr3 Ni1 P4\n1.0\n3.073360 0.000000 0.000000\n0.000000 5.336357 0.000000\n0.000000 0.010051 5.957828\nCr Ni P\n3 1 4\ndirect\n0.000000 0.008555 0.809052 Cr\n0.500000 0.493528 0.294631 Cr\n0.500000 0.993279 0.196542 Cr\n0.000000 0.506466 0.697387 Ni\n0.000000 0.693272 0.066203 P\n0.000000 0.184263 0.438458 P\n0.500000 0.307645 0.932361 P\n0.500000 0.812993 0.565367 P\n",
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{
"id": "mp-776211",
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"structure_string": "Cr12 Ni8 O48\n1.0\n8.680918 -0.010204 0.000000\n-0.178064 12.312639 0.000000\n0.000000 0.000000 9.036621\nCr Ni O\n12 8 48\ndirect\n0.034915 0.489376 0.253933 Cr\n0.108670 0.848382 0.378457 Cr\n0.108484 0.141102 0.111569 Cr\n0.391330 0.651618 0.878457 Cr\n0.391516 0.358898 0.611569 Cr\n0.465085 0.010624 0.753933 Cr\n0.534914 0.989376 0.246067 Cr\n0.608484 0.641102 0.388431 Cr\n0.608670 0.348382 0.121543 Cr\n0.891516 0.858898 0.888431 Cr\n0.891330 0.151618 0.621543 Cr\n0.965086 0.510624 0.746067 Cr\n0.253161 0.885881 0.028378 Ni\n0.246839 0.614119 0.528378 Ni\n0.252578 0.381262 0.970660 Ni\n0.247422 0.118738 0.470660 Ni\n0.752578 0.881262 0.529340 Ni\n0.747422 0.618738 0.029340 Ni\n0.753161 0.385881 0.471622 Ni\n0.746839 0.114119 0.971622 Ni\n0.070252 0.449354 0.870821 O\n0.076724 0.901111 0.885628 O\n0.067818 0.612539 0.663717 O\n0.068492 0.189629 0.576638 O\n0.093464 0.585799 0.372573 O\n0.120110 0.839585 0.191641 O\n0.139028 0.975286 0.430197 O\n0.128220 0.243251 0.994744 O\n0.158455 0.179142 0.280015 O\n0.184548 0.432147 0.174719 O\n0.236310 0.771055 0.467129 O\n0.263690 0.728945 0.967129 O\n0.229309 0.042408 0.058982 O\n0.270691 0.457592 0.558982 O\n0.315452 0.067853 0.674719 O\n0.341545 0.320858 0.780015 O\n0.360972 0.524714 0.930197 O\n0.371780 0.256749 0.494744 O\n0.379890 0.660415 0.691641 O\n0.406536 0.914201 0.872573 O\n0.432182 0.887461 0.163717 O\n0.423276 0.598889 0.385628 O\n0.431508 0.310371 0.076638 O\n0.429748 0.050646 0.370821 O\n0.570252 0.949354 0.629179 O\n0.568492 0.689629 0.923362 O\n0.576723 0.401111 0.614372 O\n0.567818 0.112539 0.836283 O\n0.593464 0.085799 0.127427 O\n0.620110 0.339585 0.308359 O\n0.628220 0.743251 0.505256 O\n0.639028 0.475286 0.069803 O\n0.658455 0.679142 0.219985 O\n0.684548 0.932147 0.325281 O\n0.729309 0.542408 0.441018 O\n0.770691 0.957592 0.941018 O\n0.736310 0.271055 0.032871 O\n0.763690 0.228945 0.532871 O\n0.815452 0.567853 0.825281 O\n0.841545 0.820858 0.719985 O\n0.871780 0.756749 0.005256 O\n0.860972 0.024714 0.569803 O\n0.879890 0.160415 0.808359 O\n0.906536 0.414201 0.627427 O\n0.931508 0.810371 0.423362 O\n0.932182 0.387461 0.336283 O\n0.923277 0.098889 0.114372 O\n0.929748 0.550646 0.129179 O\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:35:51.278000Z",
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},
{
"id": "mp-1008275",
"created_at": "2022-09-04T14:40:11.914730Z",
"structure_string": "Cr3 Ni1\n1.0\n2.879933 2.879933 0.000000\n2.879933 0.000000 -2.879933\n0.000000 2.879933 -2.879933\nCr Ni\n3 1\ndirect\n0.250000 0.250000 0.250000 Cr\n0.750000 0.750000 0.750000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ni"
],
"chemical_system": "Cr-Ni",
"density": 7.462201545998606,
"density_atomic": 0.08373033771397,
"volume": 47.77240972876931,
"volume_molar": 7.1923043957760555,
"formula_full": "Cr3 Ni1",
"formula_reduced": "Cr3Ni",
"formula_anonymous": "AB3",
"energy": -34.06228929,
"energy_per_atom": -8.5155723225,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -34.06228929,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:51.995000Z",
"spacegroup": 225
},
{
"id": "mp-1014369",
"created_at": "2022-09-04T14:41:57.270146Z",
"structure_string": "Cr12 N16\n1.0\n4.088230 -7.081021 0.000000\n4.088230 7.081021 0.000000\n0.000000 0.000000 6.029580\nCr N\n12 16\ndirect\n0.567993 0.081745 0.792691 Cr\n0.513752 0.432007 0.792691 Cr\n0.918255 0.486248 0.792691 Cr\n0.432007 0.513752 0.292691 Cr\n0.486248 0.918255 0.292691 Cr\n0.081745 0.567993 0.292691 Cr\n0.086801 0.254160 0.022677 Cr\n0.167358 0.913199 0.022677 Cr\n0.745840 0.832642 0.022677 Cr\n0.913199 0.167358 0.522677 Cr\n0.832642 0.745840 0.522677 Cr\n0.254160 0.086801 0.522677 Cr\n0.045080 0.652936 0.024613 N\n0.607856 0.954920 0.024613 N\n0.347064 0.392144 0.024613 N\n0.954920 0.607856 0.524613 N\n0.392144 0.347064 0.524613 N\n0.652936 0.045080 0.524613 N\n0.002302 0.315427 0.772056 N\n0.313126 0.997698 0.772056 N\n0.684573 0.686874 0.772056 N\n0.997698 0.313126 0.272056 N\n0.686874 0.684573 0.272056 N\n0.315427 0.002302 0.272056 N\n0.000000 0.000000 0.020275 N\n0.000000 0.000000 0.520275 N\n0.333333 0.666667 0.358023 N\n0.666667 0.333333 0.858023 N\n",
"nsites": 28,
"nelements": 2,
"elements": [
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"N"
],
"chemical_system": "Cr-N",
"density": 4.03392315979555,
"density_atomic": 0.08020653795034176,
"volume": 349.0987233152443,
"volume_molar": 7.508291610502482,
"formula_full": "Cr12 N16",
"formula_reduced": "Cr3N4",
"formula_anonymous": "A3B4",
"energy": -262.52120014,
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"energy_uncorrected": -256.74520014,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:33.599000Z",
"spacegroup": 159
}
]
}