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{
"id": "mp-763098",
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{
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{
"id": "mp-1206111",
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"formula_full": "Y2 Ag1 Sb3",
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"spacegroup": 123
},
{
"id": "mp-505148",
"created_at": "2022-09-04T14:39:48.832599Z",
"structure_string": "Th2 Pb2 I12\n1.0\n3.948434 -6.838888 0.000000\n3.948434 6.838888 0.000000\n0.000000 0.000000 14.284011\nTh Pb I\n2 2 12\ndirect\n0.333333 0.666667 0.250000 Th\n0.666667 0.333333 0.750000 Th\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.340226 0.350699 0.125861 I\n0.649301 0.989527 0.125861 I\n0.010473 0.659774 0.125861 I\n0.649301 0.659774 0.374139 I\n0.010473 0.350699 0.374139 I\n0.340226 0.989527 0.374139 I\n0.659774 0.649301 0.874139 I\n0.350699 0.010473 0.874139 I\n0.989527 0.340226 0.874139 I\n0.350699 0.340226 0.625861 I\n0.989527 0.649301 0.625861 I\n0.659774 0.010473 0.625861 I\n",
"nsites": 16,
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"elements": [
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"density": 5.169045495712109,
"density_atomic": 0.020740987830529176,
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"formula_full": "Th2 Pb2 I12",
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{
"id": "mp-1203326",
"created_at": "2022-09-04T14:39:48.695482Z",
"structure_string": "Ga8 Hg12 Cl32\n1.0\n15.728741 0.000000 0.000000\n0.000000 7.409572 0.000000\n0.000000 1.982177 14.746629\nGa Hg Cl\n8 12 32\ndirect\n0.316761 0.600114 0.905109 Ga\n0.816761 0.399886 0.594891 Ga\n0.683239 0.399886 0.094891 Ga\n0.183239 0.600114 0.405109 Ga\n0.897639 0.804893 0.221709 Ga\n0.397639 0.195107 0.278291 Ga\n0.102361 0.195107 0.778291 Ga\n0.602361 0.804893 0.721709 Ga\n0.136897 0.184551 0.108904 Hg\n0.636897 0.815449 0.391096 Hg\n0.863103 0.815449 0.891096 Hg\n0.363103 0.184551 0.608904 Hg\n0.259366 0.007470 0.034775 Hg\n0.759366 0.992530 0.465225 Hg\n0.740634 0.992530 0.965225 Hg\n0.240634 0.007470 0.534775 Hg\n0.024050 0.367205 0.195470 Hg\n0.524050 0.632795 0.304530 Hg\n0.975950 0.632795 0.804530 Hg\n0.475950 0.367205 0.695470 Hg\n0.329614 0.675924 0.759132 Cl\n0.829614 0.324076 0.740868 Cl\n0.670386 0.324076 0.240868 Cl\n0.170386 0.675924 0.259132 Cl\n0.184791 0.594743 0.954092 Cl\n0.684791 0.405257 0.545908 Cl\n0.815209 0.405257 0.045908 Cl\n0.315209 0.594743 0.454092 Cl\n0.379625 0.825136 0.974243 Cl\n0.879625 0.174864 0.525757 Cl\n0.620375 0.174864 0.025757 Cl\n0.120375 0.825136 0.474243 Cl\n0.389060 0.356010 0.954031 Cl\n0.889060 0.643990 0.545969 Cl\n0.610940 0.643990 0.045969 Cl\n0.110940 0.356010 0.454031 Cl\n0.762910 0.845041 0.189700 Cl\n0.262910 0.154959 0.310300 Cl\n0.237090 0.154959 0.810300 Cl\n0.737090 0.845041 0.689700 Cl\n0.914587 0.517180 0.293706 Cl\n0.414587 0.482820 0.206294 Cl\n0.085413 0.482820 0.706294 Cl\n0.585413 0.517180 0.793706 Cl\n0.937400 0.991994 0.315178 Cl\n0.437400 0.008006 0.184822 Cl\n0.062600 0.008006 0.684822 Cl\n0.562600 0.991994 0.815178 Cl\n0.978010 0.822353 0.100232 Cl\n0.478010 0.177647 0.399768 Cl\n0.021990 0.177647 0.899768 Cl\n0.521990 0.822353 0.600232 Cl\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Cl-Ga-Hg",
"density": 3.960821937258483,
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"volume": 1718.6199066472052,
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"formula_full": "Ga8 Hg12 Cl32",
"formula_reduced": "Ga2Hg3Cl8",
"formula_anonymous": "A2B3C8",
"energy": -152.98241083,
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"updated_at": "2021-11-28T01:34:39.541000Z",
"spacegroup": 14
},
{
"id": "mp-1014252",
"created_at": "2022-09-04T14:39:48.700850Z",
"structure_string": "Hf6 Zn2 N2\n1.0\n1.658702 -5.643912 0.000000\n1.658702 5.643912 0.000000\n0.000000 0.000000 8.827658\nHf Zn N\n6 2 2\ndirect\n0.627817 0.372183 0.954199 Hf\n0.372183 0.627817 0.454199 Hf\n0.372183 0.627817 0.045801 Hf\n0.627817 0.372183 0.545801 Hf\n0.954745 0.045255 0.750000 Hf\n0.045255 0.954745 0.250000 Hf\n0.254122 0.745878 0.750000 Zn\n0.745878 0.254122 0.250000 Zn\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 10,
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"elements": [
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"Zn",
"N"
],
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"density": 12.35518888279333,
"density_atomic": 0.06050285979514668,
"volume": 165.28144345339135,
"volume_molar": 9.953481174923033,
"formula_full": "Hf6 Zn2 N2",
"formula_reduced": "Hf3ZnN",
"formula_anonymous": "ABC3",
"energy": -88.56497972,
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"updated_at": "2021-11-28T01:34:29.934000Z",
"spacegroup": 63
},
{
"id": "mp-1079447",
"created_at": "2022-09-04T14:39:48.705320Z",
"structure_string": "Ni2 Cl4 O4\n1.0\n3.386085 6.227981 0.000000\n-3.386085 6.227981 0.000000\n0.000000 3.466937 5.711791\nNi Cl O\n2 4 4\ndirect\n0.250119 0.749881 0.000000 Ni\n0.749881 0.250119 0.000000 Ni\n0.934018 0.934018 0.848749 Cl\n0.065982 0.065982 0.151251 Cl\n0.460813 0.460813 0.806660 Cl\n0.539187 0.539187 0.193340 Cl\n0.017728 0.497297 0.401927 O\n0.502703 0.982272 0.598073 O\n0.982272 0.502703 0.598073 O\n0.497297 0.017728 0.401927 O\n",
"nsites": 10,
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"formula_full": "Ni2 Cl4 O4",
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{
"id": "mp-557738",
"created_at": "2022-09-04T14:39:48.715772Z",
"structure_string": "Li12 Bi4 O16\n1.0\n8.868382 0.000000 0.000000\n0.000000 8.868382 0.000000\n0.000000 0.000000 4.308581\nLi Bi O\n12 4 16\ndirect\n0.869864 0.130136 0.500000 Li\n0.630136 0.630136 0.000000 Li\n0.394635 0.887609 0.000000 Li\n0.612391 0.894635 0.500000 Li\n0.130136 0.869864 0.500000 Li\n0.105365 0.387609 0.500000 Li\n0.887609 0.394635 0.000000 Li\n0.605365 0.112391 0.000000 Li\n0.894635 0.612391 0.500000 Li\n0.369864 0.369864 0.000000 Li\n0.112391 0.605365 0.000000 Li\n0.387609 0.105365 0.500000 Li\n0.366209 0.633791 0.500000 Bi\n0.633791 0.366209 0.500000 Bi\n0.866209 0.866209 0.000000 Bi\n0.133791 0.133791 0.000000 Bi\n0.887407 0.112593 0.000000 O\n0.387407 0.387407 0.500000 O\n0.620995 0.132567 0.500000 O\n0.867433 0.379005 0.500000 O\n0.875536 0.875536 0.500000 O\n0.124464 0.124464 0.500000 O\n0.132567 0.620995 0.500000 O\n0.612593 0.612593 0.500000 O\n0.632567 0.879005 0.000000 O\n0.120995 0.367433 0.000000 O\n0.375536 0.624464 0.000000 O\n0.624464 0.375536 0.000000 O\n0.879005 0.632567 0.000000 O\n0.379005 0.867433 0.500000 O\n0.112593 0.887407 0.000000 O\n0.367433 0.120995 0.000000 O\n",
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"formula_full": "Li12 Bi4 O16",
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{
"id": "mp-1182695",
"created_at": "2022-09-04T14:39:48.718281Z",
"structure_string": "Li4 V4 Te4 O20\n1.0\n7.408441 0.000000 0.000000\n0.000000 10.039331 0.000000\n0.000000 0.000000 8.606977\nLi V Te O\n4 4 4 20\ndirect\n0.364237 0.156736 0.257473 Li\n0.135763 0.656736 0.742527 Li\n0.864237 0.843264 0.242527 Li\n0.635763 0.343264 0.757473 Li\n0.240227 0.196102 0.885954 V\n0.740227 0.803898 0.614046 V\n0.259773 0.696102 0.114046 V\n0.759773 0.303898 0.385954 V\n0.085158 0.371148 0.655922 Te\n0.914842 0.128852 0.155922 Te\n0.414842 0.871148 0.344078 Te\n0.585158 0.628852 0.844078 Te\n0.649493 0.525636 0.007843 O\n0.546005 0.258995 0.361465 O\n0.300917 0.557222 0.200897 O\n0.453995 0.241005 0.861465 O\n0.800917 0.442778 0.299103 O\n0.350507 0.974364 0.507843 O\n0.046005 0.741005 0.138535 O\n0.199083 0.057222 0.799103 O\n0.953995 0.758995 0.638535 O\n0.341423 0.698568 0.908191 O\n0.978396 0.011134 0.312052 O\n0.158577 0.198568 0.091809 O\n0.521604 0.511134 0.687948 O\n0.478396 0.988866 0.187948 O\n0.850507 0.025636 0.992157 O\n0.841423 0.301432 0.591809 O\n0.658577 0.801432 0.408191 O\n0.149493 0.474364 0.492157 O\n0.021604 0.488866 0.812052 O\n0.699083 0.942778 0.700897 O\n",
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{
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{
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"structure_string": "Gd2 O3\n1.0\n1.873278 -3.244613 0.000000\n1.873278 3.244613 0.000000\n0.000000 0.000000 5.952288\nGd O\n2 3\ndirect\n0.666667 0.333333 0.751313 Gd\n0.333333 0.666667 0.248687 Gd\n0.000000 0.000000 0.000000 O\n0.666667 0.333333 0.354517 O\n0.333333 0.666667 0.645483 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Gd-O",
"density": 8.319091159571592,
"density_atomic": 0.06910205067987207,
"volume": 72.35675281423148,
"volume_molar": 8.714851007676561,
"formula_full": "Gd2 O3",
"formula_reduced": "Gd2O3",
"formula_anonymous": "A2B3",
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"energy_uncorrected": -60.21513389,
"band_gap": 2.6983,
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"is_magnetic": true,
"total_magnetization": 14.0012022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.333000Z",
"spacegroup": 164
},
{
"id": "mp-19660",
"created_at": "2022-09-04T14:39:45.903521Z",
"structure_string": "Sr16 V16 O56\n1.0\n7.190879 0.000000 0.000000\n0.000000 7.190879 0.000000\n0.000000 0.000000 26.068319\nSr V O\n16 16 56\ndirect\n0.216735 0.086570 0.392106 Sr\n0.086570 0.783265 0.142106 Sr\n0.836313 0.491493 0.402168 Sr\n0.314813 0.936856 0.003977 Sr\n0.724736 0.305800 0.000757 Sr\n0.913430 0.216735 0.642106 Sr\n0.936856 0.685187 0.753977 Sr\n0.163687 0.508507 0.902168 Sr\n0.491493 0.163687 0.152168 Sr\n0.063144 0.314813 0.253977 Sr\n0.275264 0.694200 0.500757 Sr\n0.305800 0.275264 0.750757 Sr\n0.508507 0.836313 0.652168 Sr\n0.685187 0.063144 0.503977 Sr\n0.783265 0.913430 0.892106 Sr\n0.694200 0.724736 0.250757 Sr\n0.433557 0.297790 0.616326 V\n0.826694 0.774091 0.016445 V\n0.173306 0.225909 0.516445 V\n0.231722 0.395094 0.029075 V\n0.297790 0.566443 0.366326 V\n0.225909 0.826694 0.266445 V\n0.695397 0.967528 0.377883 V\n0.768278 0.604906 0.529075 V\n0.967528 0.304603 0.127883 V\n0.774091 0.173306 0.766445 V\n0.032472 0.695397 0.627883 V\n0.304603 0.032472 0.877883 V\n0.702210 0.433557 0.866326 V\n0.566443 0.702210 0.116326 V\n0.604906 0.231722 0.279075 V\n0.395094 0.768278 0.779075 V\n0.695587 0.952962 0.990666 O\n0.795354 0.785575 0.346187 O\n0.047038 0.695587 0.240666 O\n0.311376 0.579948 0.994132 O\n0.249137 0.587681 0.796538 O\n0.399471 0.866078 0.098937 O\n0.133922 0.399471 0.348937 O\n0.378069 0.687521 0.307763 O\n0.886075 0.441001 0.176301 O\n0.275604 0.186451 0.655399 O\n0.204646 0.214425 0.846187 O\n0.587681 0.750863 0.546538 O\n0.113925 0.558999 0.676301 O\n0.525681 0.541475 0.896864 O\n0.116786 0.144065 0.156118 O\n0.533953 0.095380 0.335760 O\n0.636032 0.110521 0.715967 O\n0.907698 0.736106 0.490154 O\n0.558999 0.886075 0.426301 O\n0.363968 0.889479 0.215967 O\n0.441001 0.113925 0.926301 O\n0.688624 0.420052 0.494132 O\n0.474319 0.458525 0.396864 O\n0.621931 0.312479 0.807763 O\n0.984498 0.139119 0.548277 O\n0.736106 0.092302 0.240154 O\n0.855935 0.116786 0.406118 O\n0.866078 0.600529 0.848937 O\n0.785575 0.204646 0.096187 O\n0.214425 0.795354 0.596187 O\n0.092302 0.263894 0.990154 O\n0.541475 0.474319 0.646864 O\n0.304413 0.047038 0.490666 O\n0.186451 0.724396 0.405399 O\n0.883214 0.855935 0.656118 O\n0.144065 0.883214 0.906118 O\n0.889479 0.636032 0.965967 O\n0.724396 0.813549 0.155399 O\n0.139119 0.015502 0.298277 O\n0.312479 0.378069 0.557763 O\n0.600529 0.133922 0.598937 O\n0.750863 0.412319 0.296538 O\n0.458525 0.525681 0.146864 O\n0.420052 0.311376 0.244132 O\n0.412319 0.249137 0.046538 O\n0.813549 0.275604 0.905399 O\n0.904620 0.533953 0.585760 O\n0.579948 0.688624 0.744132 O\n0.110521 0.363968 0.465967 O\n0.015502 0.860881 0.048277 O\n0.860881 0.984498 0.798277 O\n0.466047 0.904620 0.835760 O\n0.687521 0.621931 0.057763 O\n0.952962 0.304413 0.740666 O\n0.095380 0.466047 0.085760 O\n0.263894 0.907698 0.740154 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 3.834814047195015,
"density_atomic": 0.06528383873376416,
"volume": 1347.9599500708782,
"volume_molar": 9.22455063428341,
"formula_full": "Sr16 V16 O56",
"formula_reduced": "Sr2V2O7",
"formula_anonymous": "A2B2C7",
"energy": -706.0556871300001,
"energy_per_atom": -8.023360081022728,
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"formation_energy": null,
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"energy_uncorrected": -640.38368713,
"band_gap": 3.452,
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"total_magnetization": 0.0211174,
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"updated_at": "2021-11-28T01:34:45.236000Z",
"spacegroup": 76
}
]
}