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{
"id": "mp-1306001",
"created_at": "2022-09-04T14:45:11.542129Z",
"structure_string": "Li8 Ni6 Sb2 O16\n1.0\n-0.005559 3.128555 -5.118432\n3.459394 4.154813 2.535809\n6.867767 -4.170822 -2.561274\nLi Ni Sb O\n8 6 2 16\ndirect\n0.997092 0.000668 0.498920 Li\n0.503320 0.499904 0.000469 Li\n0.250174 0.249974 0.249992 Li\n0.750334 0.749813 0.749973 Li\n0.250190 0.750143 0.749971 Li\n0.750648 0.250693 0.249951 Li\n0.498972 0.999887 0.499245 Li\n0.001152 0.500140 0.000355 Li\n0.749861 0.750018 0.250042 Ni\n0.250028 0.249827 0.750015 Ni\n0.249876 0.749869 0.250044 Ni\n0.749885 0.249794 0.749970 Ni\n0.498426 0.000096 0.000214 Ni\n0.001436 0.500053 0.499933 Ni\n0.997437 0.999992 0.000042 Sb\n0.502491 0.499992 0.500061 Sb\n0.482195 0.029050 0.756691 O\n0.017288 0.527217 0.256712 O\n0.017390 0.470587 0.743503 O\n0.482177 0.972703 0.243368 O\n0.238413 0.761970 0.009728 O\n0.741533 0.263242 0.499525 O\n0.261527 0.738139 0.490399 O\n0.758457 0.236716 0.000495 O\n0.261817 0.261791 0.510194 O\n0.759086 0.763175 0.998816 O\n0.000170 0.000438 0.760960 O\n0.500139 0.499668 0.261294 O\n0.238176 0.238214 0.989806 O\n0.740923 0.736841 0.501201 O\n0.499674 0.499327 0.739097 O\n0.999717 0.000067 0.239021 O\n",
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},
{
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"created_at": "2022-09-04T14:45:11.545477Z",
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"formula_full": "Ca1 Ho3",
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"updated_at": "2021-11-28T01:36:51.254000Z",
"spacegroup": 139
},
{
"id": "mp-1192105",
"created_at": "2022-09-04T14:45:11.546816Z",
"structure_string": "Ba2 Th2 P4 O16\n1.0\n2.740395 6.496474 0.000000\n-2.740395 6.496474 0.000000\n0.000000 1.966266 9.416911\nBa Th P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.176219 0.823781 0.250000 Th\n0.823781 0.176219 0.750000 Th\n0.643608 0.173196 0.109774 P\n0.826804 0.356392 0.390226 P\n0.356392 0.826804 0.890226 P\n0.173196 0.643608 0.609774 P\n0.788168 0.905994 0.204765 O\n0.094006 0.211832 0.295235 O\n0.211832 0.094006 0.795235 O\n0.905994 0.788168 0.704765 O\n0.371027 0.408055 0.181192 O\n0.591945 0.628973 0.318808 O\n0.628973 0.591945 0.818808 O\n0.408055 0.371027 0.681192 O\n0.836682 0.215570 0.089378 O\n0.784430 0.163318 0.410622 O\n0.163318 0.784430 0.910622 O\n0.215570 0.836682 0.589378 O\n0.598006 0.147977 0.964904 O\n0.852023 0.401994 0.535096 O\n0.401994 0.852023 0.035096 O\n0.147977 0.598006 0.464904 O\n",
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"elements": [
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"volume": 335.29674135234353,
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"formula_full": "Ba2 Th2 P4 O16",
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{
"id": "mp-1184081",
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"structure_string": "Er2 Ru1 Au1\n1.0\n0.000000 3.473617 3.473617\n3.473617 0.000000 3.473617\n3.473617 3.473617 0.000000\nEr Ru Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Au\n",
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"formula_full": "Er2 Ru1 Au1",
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"updated_at": "2021-11-28T01:36:49.543000Z",
"spacegroup": 225
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{
"id": "mp-1216571",
"created_at": "2022-09-04T14:45:11.552941Z",
"structure_string": "V2 Mo1 S4\n1.0\n1.622375 6.379358 0.000000\n-1.622375 6.379358 0.000000\n0.000000 2.513986 5.385488\nV Mo S\n2 1 4\ndirect\n0.000828 0.000828 0.995224 V\n0.742580 0.742580 0.319745 V\n0.258070 0.258070 0.686839 Mo\n0.893724 0.893724 0.439058 S\n0.108211 0.108211 0.547732 S\n0.360243 0.360243 0.982165 S\n0.636344 0.636344 0.029238 S\n",
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"elements": [
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"density": 4.857289368628735,
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"volume": 111.47648809051528,
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"formula_full": "V2 Mo1 S4",
"formula_reduced": "V2MoS4",
"formula_anonymous": "AB2C4",
"energy": -53.74899066,
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{
"id": "mp-961692",
"created_at": "2022-09-04T14:45:11.557438Z",
"structure_string": "Ta1 In1 Ni1\n1.0\n0.000000 3.099160 3.099160\n3.099160 0.000000 3.099160\n3.099160 3.099160 0.000000\nTa In Ni\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ni\n",
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"formula_full": "Ta1 In1 Ni1",
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"energy": -18.09793688,
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"spacegroup": 216
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{
"id": "mp-1178697",
"created_at": "2022-09-04T14:45:11.563133Z",
"structure_string": "Y1 Cu3 Pb1 Se4\n1.0\n6.281722 0.000000 0.000000\n0.000000 6.281722 0.000000\n0.000000 0.000000 6.281722\nY Cu Pb Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.238514 0.238514 0.238514 Se\n0.761486 0.761486 0.238514 Se\n0.238514 0.761486 0.761486 Se\n0.761486 0.238514 0.761486 Se\n",
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"density": 5.376546125741383,
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"volume": 247.8769466454568,
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"formula_full": "Y1 Cu3 Pb1 Se4",
"formula_reduced": "YCu3PbSe4",
"formula_anonymous": "ABC3D4",
"energy": -42.41851494,
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"spacegroup": 215
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{
"id": "mp-1097559",
"created_at": "2022-09-04T14:45:11.565371Z",
"structure_string": "Ta1 Mn2 Nb1\n1.0\n-4.872203 5.234926 7.382431\n4.872203 -5.234926 7.382431\n4.872203 5.234926 -7.382431\nTa Mn Nb\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.251167 0.251167 Mn\n0.000000 0.748833 0.748833 Mn\n0.000000 0.000000 0.000000 Nb\n",
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"formula_full": "Ta1 Mn2 Nb1",
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{
"id": "mp-1222174",
"created_at": "2022-09-04T14:45:11.678061Z",
"structure_string": "Mg4 Zn2 As4\n1.0\n-2.093306 -3.625938 -0.000147\n-2.093501 3.626050 0.000000\n-0.000506 -0.000292 -13.547443\nMg Zn As\n4 2 4\ndirect\n0.999979 0.999990 0.997653 Mg\n0.999979 0.999990 0.497653 Mg\n0.333346 0.666673 0.315695 Mg\n0.333346 0.666673 0.815695 Mg\n0.666661 0.333331 0.183902 Zn\n0.666661 0.333331 0.683902 Zn\n0.333374 0.666687 0.117548 As\n0.333374 0.666687 0.617548 As\n0.666640 0.333320 0.385202 As\n0.666640 0.333320 0.885202 As\n",
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{
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"structure_string": "Sn4 P8 O24\n1.0\n4.571800 6.661353 0.000000\n-4.571800 6.661353 0.000000\n0.000000 6.019361 9.612122\nSn P O\n4 8 24\ndirect\n0.011341 0.988659 0.250000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.988659 0.011341 0.750000 Sn\n0.688495 0.679098 0.810743 P\n0.271696 0.706155 0.979500 P\n0.679098 0.688495 0.310743 P\n0.293845 0.728304 0.520500 P\n0.706155 0.271696 0.479500 P\n0.320902 0.311505 0.689257 P\n0.728304 0.293845 0.020500 P\n0.311505 0.320902 0.189257 P\n0.786604 0.641140 0.676554 O\n0.290986 0.783930 0.071026 O\n0.468110 0.682894 0.854040 O\n0.853459 0.710686 0.317296 O\n0.118678 0.806831 0.915443 O\n0.783930 0.290986 0.571026 O\n0.246698 0.491298 0.062507 O\n0.193169 0.881322 0.584557 O\n0.508702 0.753302 0.437493 O\n0.641140 0.786604 0.176554 O\n0.317106 0.531890 0.645960 O\n0.289314 0.146541 0.182704 O\n0.710686 0.853459 0.817296 O\n0.682894 0.468110 0.354040 O\n0.358860 0.213396 0.823446 O\n0.491298 0.246698 0.562507 O\n0.806831 0.118678 0.415443 O\n0.753302 0.508702 0.937493 O\n0.216070 0.709014 0.428974 O\n0.881322 0.193169 0.084557 O\n0.146541 0.289314 0.682704 O\n0.531890 0.317106 0.145960 O\n0.709014 0.216070 0.928974 O\n0.213396 0.358860 0.323446 O\n",
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"volume": 585.462309826339,
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"formula_full": "Sn4 P8 O24",
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"formula_anonymous": "AB2C6",
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{
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"structure_string": "Mn2 Si2 P4\n1.0\n-2.779814 2.779814 5.202234\n2.779814 -2.779814 5.202234\n2.779814 2.779814 -5.202234\nMn Si P\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.652011 0.625000 0.527011 P\n0.097989 0.125000 0.472989 P\n0.375000 0.902011 0.027011 P\n0.875000 0.347989 0.972989 P\n",
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"formula_full": "Mn2 Si2 P4",
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{
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"structure_string": "Li4 Ti3 Fe3 O12\n1.0\n6.013850 0.000000 0.000000\n-0.116173 6.043789 0.000000\n-1.448176 -1.576030 6.352891\nLi Ti Fe O\n4 3 3 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.173883 0.665280 0.665224 Li\n0.000000 0.000000 0.000000 Li\n0.826117 0.334720 0.334776 Li\n0.828072 0.825986 0.352479 Ti\n0.500000 0.500000 0.000000 Ti\n0.171928 0.174014 0.647521 Ti\n0.336192 0.823463 0.337688 Fe\n0.000000 0.500000 0.000000 Fe\n0.663808 0.176537 0.662312 Fe\n0.399533 0.948990 0.661684 O\n0.929107 0.934688 0.653323 O\n0.600467 0.051010 0.338316 O\n0.260413 0.730316 0.006714 O\n0.070893 0.065312 0.346677 O\n0.751635 0.733126 0.022302 O\n0.589703 0.591488 0.309833 O\n0.248365 0.266874 0.977698 O\n0.064733 0.605100 0.322548 O\n0.739587 0.269684 0.993286 O\n0.410297 0.408512 0.690167 O\n0.935267 0.394900 0.677452 O\n",
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],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8178832488665697,
"density_atomic": 0.09527728901824506,
"volume": 230.90497459249838,
"volume_molar": 6.320646632637495,
"formula_full": "Li4 Ti3 Fe3 O12",
"formula_reduced": "Li4Ti3(FeO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -172.11836471,
"energy_per_atom": -7.8235620322727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.10636471,
"band_gap": 0.0604,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.248000Z",
"spacegroup": 2
}
]
}