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{
"id": "mp-1178026",
"created_at": "2022-09-04T14:48:05.960601Z",
"structure_string": "Li2 Co3 Te1 O8\n1.0\n5.974136 0.000000 0.000000\n-2.923464 5.269280 0.000000\n-2.888551 -1.807501 4.979458\nLi Co Te O\n2 3 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Te\n0.437729 0.706308 0.193548 O\n0.013720 0.774001 0.779766 O\n0.008804 0.247391 0.789746 O\n0.544436 0.766586 0.774056 O\n0.455564 0.233414 0.225944 O\n0.991196 0.752609 0.210254 O\n0.986280 0.225999 0.220234 O\n0.562271 0.293692 0.806452 O\n",
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"spacegroup": 2
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{
"id": "mp-22140",
"created_at": "2022-09-04T14:48:06.000232Z",
"structure_string": "Pu2 Pd2\n1.0\n-2.107786 2.453574 3.390612\n2.107786 -2.453574 3.390612\n2.107786 2.453574 -3.390612\nPu Pd\n2 2\ndirect\n0.093870 0.343870 0.750000 Pu\n0.906130 0.656130 0.250000 Pu\n0.636771 0.886771 0.750000 Pd\n0.363229 0.113229 0.250000 Pd\n",
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"formula_full": "Pu2 Pd2",
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"updated_at": "2021-11-28T01:38:28.839000Z",
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},
{
"id": "mp-1096072",
"created_at": "2022-09-04T14:48:06.004251Z",
"structure_string": "Al1 Fe1 Ir2\n1.0\n-4.588671 5.066035 7.165452\n4.588671 -5.066035 7.165452\n4.588671 5.066035 -7.165452\nAl Fe Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.253667 0.253667 Ir\n0.000000 0.746333 0.746333 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Al-Fe-Ir",
"density": 1.164526869932728,
"density_atomic": 0.0060034555907269365,
"volume": 666.2829331457842,
"volume_molar": 100.31124023473956,
"formula_full": "Al1 Fe1 Ir2",
"formula_reduced": "AlFeIr2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:30.886000Z",
"spacegroup": 71
},
{
"id": "mp-753684",
"created_at": "2022-09-04T14:48:06.473622Z",
"structure_string": "Li2 Fe2 Si4 O12\n1.0\n5.114684 0.000000 0.000000\n0.104176 7.857610 0.000000\n0.072163 3.716096 8.074541\nLi Fe Si O\n2 2 4 12\ndirect\n0.637217 0.870093 0.300992 Li\n0.136096 0.090723 0.714027 Li\n0.127223 0.063866 0.377701 Fe\n0.646962 0.091168 0.897447 Fe\n0.184405 0.497185 0.096049 Si\n0.146656 0.894796 0.105640 Si\n0.627679 0.927587 0.620256 Si\n0.687380 0.510902 0.886084 Si\n0.475412 0.456032 0.038541 O\n0.085674 0.317824 0.257530 O\n0.208408 0.676728 0.143790 O\n0.829964 0.937900 0.096882 O\n0.337130 0.025306 0.565677 O\n0.274160 0.930833 0.259154 O\n0.777174 0.027542 0.724869 O\n0.794350 0.952525 0.453732 O\n0.707187 0.343403 0.824481 O\n0.283578 0.033782 0.928422 O\n0.588419 0.703703 0.732853 O\n0.976428 0.549101 0.943375 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
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"density_atomic": 0.06163151949435008,
"volume": 324.5092797336183,
"volume_molar": 9.771202802410322,
"formula_full": "Li2 Fe2 Si4 O12",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -156.38620063,
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"updated_at": "2021-11-28T01:38:29.303000Z",
"spacegroup": 1
},
{
"id": "mp-1079331",
"created_at": "2022-09-04T14:48:06.518721Z",
"structure_string": "Pt2 N4 Cl4\n1.0\n5.682284 0.000000 0.000000\n0.000000 5.372831 0.000000\n0.000000 1.119977 7.314607\nPt N Cl\n2 4 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.662501 0.216223 0.333421 N\n0.162501 0.783777 0.166579 N\n0.337499 0.783777 0.666579 N\n0.837499 0.216223 0.833421 N\n0.186192 0.287371 0.476887 Cl\n0.686192 0.712629 0.023113 Cl\n0.813808 0.712629 0.523113 Cl\n0.313808 0.287371 0.976887 Cl\n",
"nsites": 10,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-N-Pt",
"density": 4.372344092707875,
"density_atomic": 0.04477987599214958,
"volume": 223.3145978732302,
"volume_molar": 13.44831942155389,
"formula_full": "Pt2 N4 Cl4",
"formula_reduced": "Pt(NCl)2",
"formula_anonymous": "AB2C2",
"energy": -40.69683436,
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"updated_at": "2021-11-28T01:38:24.780000Z",
"spacegroup": 14
},
{
"id": "mp-1221554",
"created_at": "2022-09-04T14:48:06.561880Z",
"structure_string": "Mn2 Si4 Ni2\n1.0\n4.502648 0.000000 0.000000\n0.000000 4.509089 0.000000\n0.000000 0.069438 4.519305\nMn Si Ni\n2 4 2\ndirect\n0.356419 0.637661 0.609394 Mn\n0.856419 0.362339 0.390606 Mn\n0.660727 0.345980 0.905329 Si\n0.160727 0.654020 0.094671 Si\n0.343665 0.151782 0.413458 Si\n0.843665 0.848218 0.586542 Si\n0.639188 0.858337 0.105532 Ni\n0.139188 0.141663 0.894468 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-Ni-Si",
"density": 6.146028590189782,
"density_atomic": 0.0871889666792439,
"volume": 91.75472889168292,
"volume_molar": 6.906998659766916,
"formula_full": "Mn2 Si4 Ni2",
"formula_reduced": "MnSi2Ni",
"formula_anonymous": "ABC2",
"energy": -55.1226645,
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"updated_at": "2021-11-28T01:38:29.367000Z",
"spacegroup": 4
},
{
"id": "mp-756918",
"created_at": "2022-09-04T14:48:06.583677Z",
"structure_string": "Li2 Mn3 Sn1 O8\n1.0\n5.399410 -2.994981 0.000000\n5.399410 2.994981 0.000000\n3.738134 0.000000 4.914255\nLi Mn Sn O\n2 3 1 8\ndirect\n0.878243 0.878243 0.878243 Li\n0.121757 0.121757 0.121757 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Sn\n0.727789 0.727789 0.727789 O\n0.742026 0.278575 0.742026 O\n0.278575 0.742026 0.742026 O\n0.742026 0.742026 0.278575 O\n0.257974 0.257974 0.721425 O\n0.721425 0.257974 0.257974 O\n0.257974 0.721425 0.257974 O\n0.272211 0.272211 0.272211 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.444469026411161,
"density_atomic": 0.0880845973970926,
"volume": 158.9381164664561,
"volume_molar": 6.836769353501946,
"formula_full": "Li2 Mn3 Sn1 O8",
"formula_reduced": "Li2Mn3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -103.68437611,
"energy_per_atom": -7.406026865,
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"updated_at": "2021-11-28T01:38:26.042000Z",
"spacegroup": 166
},
{
"id": "mp-1045706",
"created_at": "2022-09-04T14:48:06.584401Z",
"structure_string": "Sr2 Y1 Ti2 Tl1 O7\n1.0\n3.910451 0.000000 0.000000\n0.000000 3.910451 0.000000\n0.000000 0.000000 12.829238\nSr Y Ti Tl O\n2 1 2 1 7\ndirect\n0.000000 0.000000 0.814256 Sr\n0.000000 0.000000 0.185744 Sr\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.638277 Ti\n0.500000 0.500000 0.361723 Ti\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.615080 O\n0.500000 0.000000 0.615080 O\n0.000000 0.500000 0.384920 O\n0.500000 0.000000 0.384920 O\n0.500000 0.500000 0.786546 O\n0.500000 0.500000 0.213454 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "O-Sr-Ti-Tl-Y",
"density": 5.724104645150939,
"density_atomic": 0.06626570056185695,
"volume": 196.179922490443,
"volume_molar": 9.087870057871829,
"formula_full": "Sr2 Y1 Ti2 Tl1 O7",
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"spacegroup": 123
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{
"id": "mp-1112340",
"created_at": "2022-09-04T14:48:06.779152Z",
"structure_string": "Cs2 Tl1 Rh1 F6\n1.0\n0.000000 4.699617 4.699617\n4.699617 0.000000 4.699617\n4.699617 4.699617 0.000000\nCs Tl Rh F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Rh\n0.784020 0.215980 0.215980 F\n0.215980 0.215980 0.784020 F\n0.215980 0.784020 0.784020 F\n0.215980 0.784020 0.215980 F\n0.784020 0.215980 0.784020 F\n0.784020 0.784020 0.215980 F\n",
"nsites": 10,
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"volume": 207.59524131651742,
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"formula_full": "Cs2 Tl1 Rh1 F6",
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"updated_at": "2021-11-28T01:38:29.563000Z",
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{
"id": "mp-1110591",
"created_at": "2022-09-04T14:48:06.905742Z",
"structure_string": "Rb2 Ga1 Au1 F6\n1.0\n0.000000 4.437177 4.437177\n4.437177 0.000000 4.437177\n4.437177 4.437177 0.000000\nRb Ga Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.217852 0.217852 0.782148 F\n0.217852 0.782148 0.782148 F\n0.782148 0.782148 0.217852 F\n0.217852 0.782148 0.217852 F\n0.782148 0.217852 0.782148 F\n0.782148 0.217852 0.217852 F\n",
"nsites": 10,
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],
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"density": 5.24246298517141,
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"volume": 174.72307130112975,
"volume_molar": 10.522069293949198,
"formula_full": "Rb2 Ga1 Au1 F6",
"formula_reduced": "Rb2GaAuF6",
"formula_anonymous": "ABC2D6",
"energy": -44.86139442,
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"updated_at": "2021-11-28T01:38:31.439000Z",
"spacegroup": 225
},
{
"id": "mp-756231",
"created_at": "2022-09-04T14:48:05.913287Z",
"structure_string": "Ti1 V4 Fe1 O12\n1.0\n4.626973 5.090923 0.000000\n-4.626973 5.090923 0.000000\n0.000000 1.964586 5.392945\nTi V Fe O\n1 4 1 12\ndirect\n0.094110 0.905890 0.500000 Ti\n0.794198 0.612190 0.999081 V\n0.611561 0.809264 0.499927 V\n0.387810 0.205802 0.000919 V\n0.190736 0.388439 0.500073 V\n0.913065 0.086935 0.000000 Fe\n0.964888 0.812149 0.867835 O\n0.914010 0.383986 0.014405 O\n0.824855 0.963289 0.384541 O\n0.625884 0.644283 0.805321 O\n0.616014 0.085990 0.985595 O\n0.663458 0.631272 0.297807 O\n0.355717 0.374116 0.194679 O\n0.357801 0.907396 0.528955 O\n0.368728 0.336542 0.702193 O\n0.187851 0.035112 0.132165 O\n0.092604 0.642199 0.471045 O\n0.036711 0.175145 0.615459 O\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Ti1 V4 Fe1 O12",
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"formula_anonymous": "ABC4D12",
"energy": -155.14275427,
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{
"id": "mp-772138",
"created_at": "2022-09-04T14:48:05.961137Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.158533 -0.017229 0.174148\n-2.316204 4.310320 9.397285\n0.030675 -8.996547 0.222421\nLi Fe P O\n4 4 4 16\ndirect\n0.117761 0.236082 0.120935 Li\n0.618199 0.235999 0.621136 Li\n0.874134 0.734627 0.858957 Li\n0.374304 0.734915 0.359198 Li\n0.565960 0.118741 0.236514 Fe\n0.825440 0.616713 0.140914 Fe\n0.067396 0.118319 0.735898 Fe\n0.325490 0.616938 0.641171 Fe\n0.882005 0.760337 0.540180 P\n0.383031 0.760101 0.040158 P\n0.123217 0.261183 0.469185 P\n0.623656 0.260677 0.968781 P\n0.717622 0.699176 0.652666 O\n0.217829 0.699499 0.152769 O\n0.722240 0.709434 0.374671 O\n0.222544 0.710012 0.874977 O\n0.935546 0.920027 0.619224 O\n0.441357 0.919723 0.119688 O\n0.819933 0.197740 0.436758 O\n0.319864 0.198193 0.936384 O\n0.145576 0.705983 0.512228 O\n0.645165 0.704469 0.011114 O\n0.161283 0.419909 0.557860 O\n0.662418 0.419504 0.057221 O\n0.248307 0.197916 0.574634 O\n0.747626 0.197470 0.074763 O\n0.256028 0.222799 0.305792 O\n0.755487 0.221158 0.805039 O\n",
"nsites": 28,
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],
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"volume": 444.6559694081872,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -210.36289114,
"energy_per_atom": -7.512960397857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.34689114,
"band_gap": 3.2872,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.901000Z",
"spacegroup": 1
}
]
}