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{
"id": "mp-1223263",
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"structure_string": "La2 Co5 Ni5\n1.0\n0.000000 0.000000 -3.980411\n-2.496771 -4.324533 0.000000\n-7.472370 4.314175 0.000000\nLa Co Ni\n2 5 5\ndirect\n0.000000 0.999989 0.000000 La\n0.000000 0.499997 0.500000 La\n0.000000 0.999971 0.334663 Co\n0.000000 0.499949 0.833110 Co\n0.000000 0.499949 0.166890 Co\n0.000000 0.999971 0.665337 Co\n0.500000 0.000007 0.500000 Co\n0.500000 0.499990 0.000000 Ni\n0.500000 0.250110 0.250046 Ni\n0.500000 0.749878 0.749956 Ni\n0.500000 0.749878 0.250044 Ni\n0.500000 0.250110 0.749954 Ni\n",
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{
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"structure_string": "Li2 Fe2 P8 O24\n1.0\n8.462219 0.000000 0.000000\n0.000000 7.264036 0.000000\n0.000000 0.276842 7.683148\nLi Fe P O\n2 2 8 24\ndirect\n0.696917 0.735188 0.351874 Li\n0.196917 0.264812 0.648126 Li\n0.493984 0.744826 0.829907 Fe\n0.993984 0.255174 0.170093 Fe\n0.290221 0.918169 0.476349 P\n0.879014 0.932213 0.872928 P\n0.070617 0.648554 0.305509 P\n0.124801 0.626128 0.938411 P\n0.624801 0.373872 0.061589 P\n0.570617 0.351446 0.694491 P\n0.379014 0.067787 0.127072 P\n0.790221 0.081831 0.523651 P\n0.398536 0.937826 0.300793 O\n0.424742 0.949309 0.979109 O\n0.911116 0.730786 0.304535 O\n0.686264 0.920051 0.511368 O\n0.722351 0.836877 0.880453 O\n0.189821 0.731880 0.443347 O\n0.398903 0.869851 0.624332 O\n0.018164 0.783747 0.842339 O\n0.161967 0.707107 0.125420 O\n0.276844 0.617418 0.839144 O\n0.084062 0.440588 0.332802 O\n0.535344 0.553462 0.043465 O\n0.035344 0.446538 0.956535 O\n0.584062 0.559412 0.667198 O\n0.776844 0.382582 0.160856 O\n0.661967 0.292893 0.874580 O\n0.518164 0.216253 0.157661 O\n0.898903 0.130149 0.375668 O\n0.689821 0.268120 0.556653 O\n0.222351 0.163123 0.119547 O\n0.186264 0.079949 0.488632 O\n0.411116 0.269214 0.695465 O\n0.924742 0.050691 0.020891 O\n0.898536 0.062174 0.699207 O\n",
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"formula_full": "Li2 Fe2 P8 O24",
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{
"id": "mp-1304800",
"created_at": "2022-09-04T14:39:21.226758Z",
"structure_string": "Sr6 Mn2 Fe2 O14\n1.0\n-3.921237 3.918227 -0.000447\n-3.921430 -3.918419 0.000003\n1.961198 -1.959705 10.074296\nSr Mn Fe O\n6 2 2 14\ndirect\n0.817862 0.500015 0.635790 Sr\n0.317800 0.999999 0.635763 Sr\n0.682475 0.000016 0.364686 Sr\n0.182438 0.499997 0.364771 Sr\n0.499910 0.999978 0.999672 Sr\n0.999873 0.500011 0.999680 Sr\n0.597841 0.499990 0.195609 Mn\n0.098069 0.999996 0.196070 Mn\n0.902827 0.999953 0.805819 Fe\n0.402878 0.499996 0.805885 Fe\n0.806654 0.999968 0.613432 O\n0.306127 0.500052 0.612649 O\n0.693380 0.499928 0.386498 O\n0.192728 0.000053 0.385319 O\n0.500215 0.500032 0.000427 O\n0.999898 0.999960 0.999990 O\n0.642354 0.738109 0.808662 O\n0.166289 0.261878 0.808673 O\n0.141486 0.762522 0.807720 O\n0.666137 0.237549 0.807618 O\n0.845952 0.750320 0.191468 O\n0.345567 0.249653 0.191448 O\n0.345578 0.749926 0.191237 O\n0.845660 0.250101 0.191114 O\n",
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"formula_full": "Sr6 Mn2 Fe2 O14",
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"spacegroup": 41
},
{
"id": "mp-1180489",
"created_at": "2022-09-04T14:39:21.233744Z",
"structure_string": "Li4 N4\n1.0\n-2.330510 2.330510 4.737118\n2.330510 -2.330510 4.737118\n2.330510 2.330510 -4.737118\nLi N\n4 4\ndirect\n0.740146 0.740146 0.000000 Li\n0.259854 0.259854 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.114846 0.634439 0.000000 N\n0.634439 0.114846 0.000000 N\n0.885154 0.885154 0.519592 N\n0.365561 0.365561 0.480408 N\n",
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"formula_full": "Li4 N4",
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"updated_at": "2021-11-28T01:34:38.458000Z",
"spacegroup": 121
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{
"id": "mp-755020",
"created_at": "2022-09-04T14:39:21.245739Z",
"structure_string": "Sr2 Ca4 I12\n1.0\n3.804116 12.550555 0.000000\n-3.804116 12.550555 0.000000\n0.000000 0.814537 8.606414\nSr Ca I\n2 4 12\ndirect\n0.729992 0.270008 0.750000 Sr\n0.270008 0.729992 0.250000 Sr\n0.054582 0.602325 0.629256 Ca\n0.602325 0.054582 0.129256 Ca\n0.397675 0.945418 0.870744 Ca\n0.945418 0.397675 0.370744 Ca\n0.372260 0.489029 0.575279 I\n0.489029 0.372260 0.075279 I\n0.906358 0.883431 0.870872 I\n0.883431 0.906358 0.370872 I\n0.318477 0.244471 0.860428 I\n0.244471 0.318477 0.360428 I\n0.755529 0.681523 0.639572 I\n0.681523 0.755529 0.139572 I\n0.116569 0.093642 0.629128 I\n0.093642 0.116569 0.129128 I\n0.510971 0.627740 0.924721 I\n0.627740 0.510971 0.424721 I\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ca-I-Sr",
"density": 3.7550930265377485,
"density_atomic": 0.021902999500655405,
"volume": 821.8052508954943,
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"formula_full": "Sr2 Ca4 I12",
"formula_reduced": "SrCa2I6",
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"spacegroup": 15
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{
"id": "mp-1213918",
"created_at": "2022-09-04T14:39:21.248050Z",
"structure_string": "Ce2 Fe1 P2 O1\n1.0\n3.074907 0.000000 0.000000\n0.000000 3.074907 0.000000\n0.000000 0.000000 14.438833\nCe Fe P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.143485 Ce\n0.500000 0.500000 0.856515 Ce\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.663533 P\n0.500000 0.500000 0.336467 P\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"volume": 136.5199321199721,
"volume_molar": 13.702370796201956,
"formula_full": "Ce2 Fe1 P2 O1",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 123
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{
"id": "mp-1345923",
"created_at": "2022-09-04T14:39:21.352229Z",
"structure_string": "Mg4 Ti4 O12\n1.0\n5.100857 0.000000 0.000000\n0.000000 5.302552 0.000000\n0.000000 0.000000 7.464316\nMg Ti O\n4 4 12\ndirect\n0.990601 0.054553 0.750000 Mg\n0.490601 0.445447 0.250000 Mg\n0.509399 0.554553 0.750000 Mg\n0.009399 0.945447 0.250000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.877005 0.556239 0.250000 O\n0.377005 0.943761 0.750000 O\n0.622995 0.056239 0.250000 O\n0.122995 0.443761 0.750000 O\n0.682951 0.312495 0.935278 O\n0.182951 0.187505 0.064722 O\n0.817049 0.812495 0.564722 O\n0.317049 0.687505 0.435278 O\n0.682951 0.312495 0.564722 O\n0.182951 0.187505 0.435278 O\n0.317049 0.687505 0.064722 O\n0.817049 0.812495 0.935278 O\n",
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{
"id": "mp-1276097",
"created_at": "2022-09-04T14:39:21.353234Z",
"structure_string": "Co2 H4 O4\n1.0\n-1.567876 -2.742039 -0.307148\n2.028820 -2.479023 5.019743\n-4.811722 2.881327 -0.224087\nCo H O\n2 4 4\ndirect\n0.982257 0.975687 0.029845 Co\n0.482202 0.975911 0.529949 Co\n0.536945 0.571754 0.957947 H\n0.038354 0.571902 0.457831 H\n0.907607 0.380504 0.620950 H\n0.409772 0.380390 0.121451 H\n0.521012 0.766650 0.073521 O\n0.021376 0.766830 0.573706 O\n0.941072 0.186401 0.490164 O\n0.441563 0.186364 0.990285 O\n",
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"formula_full": "Co2 H4 O4",
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{
"id": "mp-1213097",
"created_at": "2022-09-04T14:39:21.430632Z",
"structure_string": "Fe4 O16 F8\n1.0\n5.407591 0.000000 0.000000\n0.000000 6.918360 0.000000\n0.000000 0.000000 12.425840\nFe O F\n4 16 8\ndirect\n0.234269 0.164132 0.162285 Fe\n0.765731 0.664132 0.837715 Fe\n0.765731 0.164132 0.662285 Fe\n0.234269 0.664132 0.337715 Fe\n0.065172 0.913711 0.168902 O\n0.934828 0.413711 0.831098 O\n0.934828 0.913711 0.668902 O\n0.065172 0.413711 0.331098 O\n0.602968 0.474432 0.107014 O\n0.397032 0.974432 0.892986 O\n0.397032 0.474432 0.607014 O\n0.602968 0.974432 0.392986 O\n0.615287 0.136284 0.432555 O\n0.384713 0.636284 0.567445 O\n0.384713 0.136284 0.932555 O\n0.615287 0.636284 0.067445 O\n0.209194 0.263801 0.309379 O\n0.790806 0.763801 0.690621 O\n0.790806 0.263801 0.809379 O\n0.209194 0.763801 0.190621 O\n0.552141 0.087527 0.155434 F\n0.447859 0.587527 0.844566 F\n0.447859 0.087527 0.655434 F\n0.552141 0.587527 0.344566 F\n0.094068 0.347112 0.080466 F\n0.905932 0.847112 0.919534 F\n0.905932 0.347112 0.580466 F\n0.094068 0.847112 0.419534 F\n",
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{
"id": "mp-766415",
"created_at": "2022-09-04T14:39:21.259396Z",
"structure_string": "Co4 H16 Se4 O20\n1.0\n11.711262 0.000000 0.000000\n0.000000 5.716331 0.000000\n0.000000 4.160472 7.687268\nCo H Se O\n4 16 4 20\ndirect\n0.065536 0.291248 0.935559 Co\n0.565536 0.708752 0.564441 Co\n0.434464 0.291248 0.435559 Co\n0.934464 0.708752 0.064441 Co\n0.898822 0.226095 0.681414 H\n0.186239 0.396830 0.635437 H\n0.084655 0.589298 0.591498 H\n0.562441 0.971771 0.175709 H\n0.584655 0.410702 0.908502 H\n0.686239 0.603170 0.864563 H\n0.398822 0.773905 0.818586 H\n0.062441 0.028229 0.324291 H\n0.937559 0.971771 0.675709 H\n0.601178 0.226095 0.181414 H\n0.313761 0.396830 0.135437 H\n0.415345 0.589298 0.091498 H\n0.437559 0.028229 0.824291 H\n0.915345 0.410702 0.408502 H\n0.813761 0.603170 0.364563 H\n0.101178 0.773905 0.318586 H\n0.346804 0.805728 0.367634 Se\n0.846804 0.194272 0.132366 Se\n0.153196 0.805728 0.867634 Se\n0.653196 0.194272 0.632366 Se\n0.483963 0.723004 0.326590 O\n0.700032 0.520221 0.519105 O\n0.109076 0.405504 0.680100 O\n0.107386 0.861573 0.391849 O\n0.892656 0.118781 0.968863 O\n0.609076 0.594496 0.819900 O\n0.392656 0.881219 0.531137 O\n0.200032 0.479779 0.980895 O\n0.607386 0.138427 0.108151 O\n0.983963 0.276996 0.173410 O\n0.016037 0.723004 0.826590 O\n0.392614 0.861573 0.891849 O\n0.799968 0.520221 0.019105 O\n0.607344 0.118781 0.468863 O\n0.390924 0.405504 0.180100 O\n0.107344 0.881219 0.031137 O\n0.892614 0.138427 0.608151 O\n0.890924 0.594496 0.319900 O\n0.299968 0.479779 0.480895 O\n0.516037 0.276996 0.673410 O\n",
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"formula_full": "Co4 H16 Se4 O20",
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"formation_energy_per_atom": null,
"energy_uncorrected": -229.68322909,
"band_gap": 2.5067,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.984000Z",
"spacegroup": 14
},
{
"id": "mp-865997",
"created_at": "2022-09-04T14:39:21.274953Z",
"structure_string": "Yb1 Pr1 Zn2\n1.0\n0.000000 3.669908 3.669908\n3.669908 0.000000 3.669908\n3.669908 3.669908 0.000000\nYb Pr Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Pr\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Pr",
"Zn"
],
"chemical_system": "Pr-Yb-Zn",
"density": 7.471104462882051,
"density_atomic": 0.040463594905486254,
"volume": 98.85429135357572,
"volume_molar": 14.882861431532099,
"formula_full": "Yb1 Pr1 Zn2",
"formula_reduced": "YbPrZn2",
"formula_anonymous": "ABC2",
"energy": -10.18301479,
"energy_per_atom": -2.5457536975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.18301479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.858000Z",
"spacegroup": 225
},
{
"id": "mp-1026634",
"created_at": "2022-09-04T14:39:21.276097Z",
"structure_string": "Cs1 Mg14 Mo1\n1.0\n6.487322 -0.042137 0.000000\n-3.280153 5.681390 0.000000\n0.000000 0.000000 10.511485\nCs Mg Mo\n1 14 1\ndirect\n0.135893 0.317946 0.125000 Cs\n0.174003 0.337001 0.625000 Mg\n0.167769 0.833884 0.625000 Mg\n0.651241 0.326107 0.125000 Mg\n0.666901 0.342110 0.625000 Mg\n0.651241 0.825133 0.125000 Mg\n0.666901 0.824790 0.625000 Mg\n0.336176 0.151791 0.381479 Mg\n0.336176 0.151791 0.868521 Mg\n0.336176 0.684386 0.381479 Mg\n0.336176 0.684386 0.868521 Mg\n0.819358 0.159680 0.401021 Mg\n0.819358 0.159680 0.848979 Mg\n0.848411 0.674206 0.359344 Mg\n0.848411 0.674206 0.890656 Mg\n0.205808 0.852903 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Mo"
],
"chemical_system": "Cs-Mg-Mo",
"density": 2.448482656384159,
"density_atomic": 0.04145410471223852,
"volume": 385.9690158807437,
"volume_molar": 14.527248391453211,
"formula_full": "Cs1 Mg14 Mo1",
"formula_reduced": "CsMg14Mo",
"formula_anonymous": "ABC14",
"energy": -29.25794009,
"energy_per_atom": -1.828621255625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.25794009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3178476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.004000Z",
"spacegroup": 38
}
]
}