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{
"id": "mp-1209936",
"created_at": "2022-09-04T14:48:07.458523Z",
"structure_string": "Nd4 Ni2 Pt2 O12\n1.0\n5.799690 0.000000 0.000000\n0.000000 5.479871 0.000000\n0.000000 5.472887 7.860904\nNd Ni Pt O\n4 2 2 12\ndirect\n0.432196 0.232173 0.749027 Nd\n0.567804 0.767827 0.250973 Nd\n0.932196 0.767827 0.750973 Nd\n0.067804 0.232173 0.249027 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.032999 0.353756 0.750691 O\n0.967001 0.646244 0.249309 O\n0.532999 0.646244 0.749309 O\n0.467001 0.353756 0.250691 O\n0.703014 0.862373 0.946000 O\n0.296986 0.137627 0.054000 O\n0.203014 0.137627 0.554000 O\n0.796986 0.862373 0.446000 O\n0.197667 0.749269 0.947549 O\n0.802333 0.250731 0.052451 O\n0.697667 0.250731 0.552451 O\n0.302333 0.749269 0.447549 O\n",
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"formula_full": "Nd4 Ni2 Pt2 O12",
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"spacegroup": 14
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{
"id": "mp-540268",
"created_at": "2022-09-04T14:48:08.172010Z",
"structure_string": "Li2 Mo4 P6 O24\n1.0\n4.416327 7.676844 0.000000\n-4.416327 7.676844 0.000000\n0.000000 5.098930 7.320490\nLi Mo P O\n2 4 6 24\ndirect\n0.040736 0.357679 0.954392 Li\n0.357679 0.040736 0.454392 Li\n0.360510 0.856152 0.922327 Mo\n0.145090 0.645509 0.573465 Mo\n0.856152 0.360510 0.422327 Mo\n0.645509 0.145090 0.073465 Mo\n0.752712 0.533925 0.757218 P\n0.042541 0.962222 0.741627 P\n0.466682 0.246549 0.748741 P\n0.533925 0.752712 0.257218 P\n0.962222 0.042541 0.241627 P\n0.246549 0.466682 0.248741 P\n0.116807 0.017304 0.057944 O\n0.003753 0.885478 0.410283 O\n0.212545 0.504154 0.416405 O\n0.058940 0.777413 0.745789 O\n0.591459 0.718998 0.760175 O\n0.017304 0.116807 0.557944 O\n0.276723 0.404125 0.753731 O\n0.704740 0.379799 0.940066 O\n0.445349 0.076731 0.764135 O\n0.492362 0.789646 0.094000 O\n0.777413 0.058940 0.245789 O\n0.076731 0.445349 0.264135 O\n0.379799 0.704740 0.440066 O\n0.624005 0.289234 0.569252 O\n0.926295 0.545151 0.750359 O\n0.232605 0.943458 0.729145 O\n0.504154 0.212545 0.916405 O\n0.289234 0.624005 0.069252 O\n0.545151 0.926295 0.250359 O\n0.718998 0.591459 0.260175 O\n0.404125 0.276723 0.253731 O\n0.943458 0.232605 0.229145 O\n0.789646 0.492362 0.594000 O\n0.885478 0.003753 0.910283 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Mo-O-P",
"density": 3.236477530636159,
"density_atomic": 0.07252511320430995,
"volume": 496.37978362866767,
"volume_molar": 8.303524798417167,
"formula_full": "Li2 Mo4 P6 O24",
"formula_reduced": "LiMo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -288.61708239000006,
"energy_per_atom": -8.017141177500001,
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"energy_uncorrected": -259.32108239,
"band_gap": 1.5276999999999998,
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"updated_at": "2021-11-28T01:38:31.200000Z",
"spacegroup": 9
},
{
"id": "mp-1209338",
"created_at": "2022-09-04T14:48:11.284499Z",
"structure_string": "Rb2 Sr1 P4 O12\n1.0\n-3.838521 3.838521 5.222345\n3.838521 -3.838521 5.222345\n3.838521 3.838521 -5.222345\nRb Sr P O\n2 1 4 12\ndirect\n0.422676 0.922676 0.500000 Rb\n0.077324 0.577324 0.500000 Rb\n0.000000 0.000000 0.000000 Sr\n0.563246 0.002405 0.129747 P\n0.872659 0.433500 0.870253 P\n0.566500 0.436754 0.439159 P\n0.997595 0.127341 0.560841 P\n0.622203 0.262096 0.255995 O\n0.006101 0.366208 0.744005 O\n0.633792 0.377797 0.639893 O\n0.737904 0.993899 0.360107 O\n0.611006 0.917182 0.938423 O\n0.978759 0.672582 0.061577 O\n0.327418 0.388994 0.306176 O\n0.082818 0.021241 0.693824 O\n0.345996 0.903625 0.065739 O\n0.837886 0.280257 0.934261 O\n0.719743 0.654004 0.557628 O\n0.096375 0.162114 0.442372 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "O-P-Rb-Sr",
"density": 3.0991527755798174,
"density_atomic": 0.06173055887948527,
"volume": 307.7892108038927,
"volume_molar": 9.75552606247555,
"formula_full": "Rb2 Sr1 P4 O12",
"formula_reduced": "Rb2Sr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -138.55818466,
"energy_per_atom": -7.292536034736842,
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"energy_uncorrected": -130.31418466,
"band_gap": 5.4618,
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"updated_at": "2021-11-28T01:38:34.290000Z",
"spacegroup": 82
},
{
"id": "mp-756657",
"created_at": "2022-09-04T14:48:11.325448Z",
"structure_string": "V4 Fe1 Co1 O12\n1.0\n-1.504349 1.344805 5.562539\n6.864723 -0.013183 -0.087918\n-0.744167 6.787921 0.089335\nV Fe Co O\n4 1 1 12\ndirect\n0.255875 0.385703 0.793987 V\n0.244495 0.792924 0.385810 V\n0.759584 0.208562 0.612126 V\n0.740729 0.612240 0.207359 V\n0.248807 0.913164 0.914070 Fe\n0.750231 0.087979 0.086712 Co\n0.647451 0.041556 0.804399 O\n0.852819 0.803686 0.039821 O\n0.777337 0.090491 0.381285 O\n0.722330 0.382084 0.090284 O\n0.131599 0.193723 0.962300 O\n0.366675 0.959588 0.191549 O\n0.552201 0.366736 0.650154 O\n0.948608 0.650370 0.367079 O\n0.055865 0.354273 0.629801 O\n0.444071 0.629781 0.354120 O\n0.276672 0.614603 0.913127 O\n0.224652 0.912537 0.616018 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O-V",
"density": 3.292151406246021,
"density_atomic": 0.06989980916327981,
"volume": 257.5114326557542,
"volume_molar": 8.615389415345625,
"formula_full": "V4 Fe1 Co1 O12",
"formula_reduced": "V4FeCoO12",
"formula_anonymous": "ABC4D12",
"energy": -150.16375659,
"energy_per_atom": -8.342430921666667,
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"updated_at": "2021-11-28T01:38:22.381000Z",
"spacegroup": 5
},
{
"id": "mp-1223203",
"created_at": "2022-09-04T14:48:11.221050Z",
"structure_string": "La4 Sm1 Mn5 O15\n1.0\n2.782440 -13.915447 0.000000\n2.782440 13.915447 0.000000\n0.000000 0.000000 3.932287\nLa Sm Mn O\n4 1 5 15\ndirect\n0.099851 0.900149 0.500000 La\n0.699774 0.300226 0.500000 La\n0.300226 0.699774 0.500000 La\n0.900149 0.099851 0.500000 La\n0.500000 0.500000 0.500000 Sm\n0.799824 0.200176 0.000000 Mn\n0.400806 0.599194 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.599194 0.400806 0.000000 Mn\n0.200176 0.799824 0.000000 Mn\n0.000000 0.500000 0.000000 O\n0.600907 0.900708 0.000000 O\n0.203077 0.300510 0.000000 O\n0.796923 0.699490 0.000000 O\n0.399093 0.099292 0.000000 O\n0.500000 0.000000 0.000000 O\n0.099292 0.399093 0.000000 O\n0.699490 0.796923 0.000000 O\n0.300510 0.203077 0.000000 O\n0.900708 0.600907 0.000000 O\n0.200622 0.799378 0.500000 O\n0.799378 0.200622 0.500000 O\n0.401785 0.598215 0.500000 O\n0.000000 0.000000 0.500000 O\n0.598215 0.401785 0.500000 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.08209975022789194,
"volume": 304.5076255482528,
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"formula_full": "La4 Sm1 Mn5 O15",
"formula_reduced": "La4SmMn5O15",
"formula_anonymous": "AB4C5D15",
"energy": -216.80750522,
"energy_per_atom": -8.6723002088,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:39.459000Z",
"spacegroup": 65
},
{
"id": "mp-1190228",
"created_at": "2022-09-04T14:48:11.221549Z",
"structure_string": "Rb2 P4 H6 O12\n1.0\n7.324869 0.000000 0.000000\n-3.446029 -6.704895 0.000000\n-3.485435 1.503361 -6.876690\nRb P H O\n2 4 6 12\ndirect\n0.468915 0.806783 0.772747 Rb\n0.531085 0.193217 0.227253 Rb\n0.034906 0.072733 0.638512 P\n0.965094 0.927267 0.361488 P\n0.161220 0.521864 0.127894 P\n0.838780 0.478136 0.872106 P\n0.986406 0.824713 0.821600 H\n0.013594 0.175287 0.178400 H\n0.413668 0.297876 0.773612 H\n0.586332 0.702124 0.226388 H\n0.150212 0.715513 0.326931 H\n0.849788 0.284487 0.673069 H\n0.817569 0.076322 0.609788 O\n0.182431 0.923678 0.390212 O\n0.120244 0.953170 0.792342 O\n0.879756 0.046830 0.207658 O\n0.248979 0.293399 0.696229 O\n0.751021 0.706601 0.303771 O\n0.368012 0.696004 0.115031 O\n0.631988 0.303996 0.884969 O\n0.161784 0.319020 0.134618 O\n0.838216 0.680980 0.865382 O\n0.141196 0.576316 0.310259 O\n0.858804 0.423684 0.689741 O\n",
"nsites": 24,
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],
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"volume": 337.73128313159765,
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"formula_full": "Rb2 P4 H6 O12",
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"energy": -152.57646164,
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"spacegroup": 2
},
{
"id": "mp-862670",
"created_at": "2022-09-04T14:48:11.229172Z",
"structure_string": "Sr6 Co2 C6 N6\n1.0\n4.357838 -7.547997 0.000000\n4.357838 7.547997 0.000000\n0.000000 0.000000 5.433350\nSr Co C N\n6 2 6 6\ndirect\n0.307452 0.934613 0.750000 Sr\n0.065387 0.372839 0.750000 Sr\n0.934613 0.627161 0.250000 Sr\n0.692548 0.065387 0.250000 Sr\n0.627161 0.692548 0.750000 Sr\n0.372839 0.307452 0.250000 Sr\n0.666667 0.333333 0.750000 Co\n0.333333 0.666667 0.250000 Co\n0.451403 0.302925 0.750000 C\n0.697075 0.148478 0.750000 C\n0.302925 0.851522 0.250000 C\n0.548597 0.697075 0.250000 C\n0.851522 0.548597 0.750000 C\n0.148478 0.451403 0.250000 C\n0.295587 0.272479 0.750000 N\n0.727521 0.023108 0.750000 N\n0.272479 0.976892 0.250000 N\n0.023108 0.295587 0.250000 N\n0.704413 0.727521 0.250000 N\n0.976892 0.704413 0.750000 N\n",
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"formula_full": "Sr6 Co2 C6 N6",
"formula_reduced": "Sr3Co(CN)3",
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"energy": -144.11970573,
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"updated_at": "2021-11-28T01:38:29.505000Z",
"spacegroup": 176
},
{
"id": "mp-1235517",
"created_at": "2022-09-04T14:48:11.232832Z",
"structure_string": "Li1 Mn2 V4 O8\n1.0\n5.233247 0.018831 3.015011\n1.762638 5.373726 3.020198\n0.000292 0.002356 6.029437\nLi Mn V O\n1 2 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.145297 0.066108 0.143940 Mn\n0.854702 0.933890 0.856063 Mn\n0.500000 0.500001 0.999999 V\n0.500000 0.999998 0.500000 V\n0.500000 0.500001 0.500000 V\n0.999999 0.500001 0.500000 V\n0.730125 0.272906 0.247458 O\n0.754070 0.719074 0.753887 O\n0.245931 0.280926 0.246113 O\n0.247935 0.277778 0.727510 O\n0.728584 0.305227 0.731553 O\n0.269875 0.727094 0.752541 O\n0.752067 0.722223 0.272489 O\n0.271416 0.694774 0.268447 O\n",
"nsites": 15,
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"elements": [
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],
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"volume": 169.33047938099998,
"volume_molar": 6.798213211937731,
"formula_full": "Li1 Mn2 V4 O8",
"formula_reduced": "LiMn2V4O8",
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"energy": -129.90620338,
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"spacegroup": 166
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{
"id": "mp-753876",
"created_at": "2022-09-04T14:48:08.184025Z",
"structure_string": "Li2 Co2 Si4 O12\n1.0\n4.351244 4.876701 0.000000\n-4.351244 4.876701 0.000000\n0.000000 1.842763 5.011665\nLi Co Si O\n2 2 4 12\ndirect\n0.740994 0.259006 0.750000 Li\n0.259006 0.740994 0.250000 Li\n0.899633 0.100367 0.250000 Co\n0.100367 0.899633 0.750000 Co\n0.793836 0.614675 0.265362 Si\n0.614675 0.793836 0.765362 Si\n0.385325 0.206164 0.234638 Si\n0.206164 0.385325 0.734638 Si\n0.971159 0.797231 0.151226 O\n0.887520 0.371432 0.327603 O\n0.797231 0.971159 0.651226 O\n0.640612 0.647742 0.057260 O\n0.628568 0.112480 0.172397 O\n0.647742 0.640612 0.557260 O\n0.352258 0.359388 0.442740 O\n0.371432 0.887520 0.827603 O\n0.359388 0.352258 0.942740 O\n0.202769 0.028841 0.348774 O\n0.112480 0.628568 0.672397 O\n0.028841 0.202769 0.848774 O\n",
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"elements": [
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"volume": 212.6922156339278,
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"formula_full": "Li2 Co2 Si4 O12",
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{
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"created_at": "2022-09-04T14:48:11.244675Z",
"structure_string": "Sm2 Mn3 Sb4 S12\n1.0\n1.934496 9.984469 0.000000\n-1.934496 9.984469 0.000000\n0.000000 8.860157 11.968991\nSm Mn Sb S\n2 3 4 12\ndirect\n0.240805 0.240805 0.862710 Sm\n0.759195 0.759195 0.137290 Sm\n0.198449 0.198449 0.621823 Mn\n0.801551 0.801551 0.378177 Mn\n0.000000 0.000000 0.000000 Mn\n0.106610 0.106610 0.451710 Sb\n0.893390 0.893390 0.548290 Sb\n0.459207 0.459207 0.816266 Sb\n0.540793 0.540793 0.183734 Sb\n0.057299 0.057299 0.802421 S\n0.942701 0.942701 0.197579 S\n0.601982 0.601982 0.976738 S\n0.398018 0.398018 0.023262 S\n0.829556 0.829556 0.897979 S\n0.170444 0.170444 0.102021 S\n0.409751 0.409751 0.652681 S\n0.590249 0.590249 0.347319 S\n0.257728 0.257728 0.290306 S\n0.742272 0.742272 0.709694 S\n0.341697 0.341697 0.453799 S\n0.658303 0.658303 0.546201 S\n",
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"elements": [
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],
"chemical_system": "Mn-S-Sb-Sm",
"density": 4.803028650620211,
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"volume_molar": 13.259036089210952,
"formula_full": "Sm2 Mn3 Sb4 S12",
"formula_reduced": "Sm2Mn3(SbS3)4",
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{
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],
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"volume_molar": 10.142060503800408,
"formula_full": "K8 Ta8 O12 F24",
"formula_reduced": "K2Ta2(OF2)3",
"formula_anonymous": "A2B2C3D6",
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"updated_at": "2021-11-28T01:38:53.411000Z",
"spacegroup": 62
},
{
"id": "mp-559068",
"created_at": "2022-09-04T14:48:15.395548Z",
"structure_string": "Na2 Pd1 Se2 O8\n1.0\n-5.041663 0.000000 0.000000\n2.018115 5.794778 0.000000\n-0.430194 -2.059375 -7.042660\nNa Pd Se O\n2 1 2 8\ndirect\n0.199989 0.267591 0.188630 Na\n0.800011 0.732409 0.811370 Na\n0.500000 0.000000 0.500000 Pd\n0.882401 0.687879 0.283614 Se\n0.117599 0.312121 0.716386 Se\n0.738518 0.787931 0.497308 O\n0.208626 0.692183 0.344482 O\n0.714559 0.400872 0.182123 O\n0.791374 0.307817 0.655518 O\n0.897317 0.863630 0.146572 O\n0.102683 0.136370 0.853428 O\n0.261482 0.212069 0.502692 O\n0.285441 0.599128 0.817877 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "Na-O-Pd-Se",
"density": 3.5374298317105572,
"density_atomic": 0.06318238485042124,
"volume": 205.7535503095738,
"volume_molar": 9.531360321799962,
"formula_full": "Na2 Pd1 Se2 O8",
"formula_reduced": "Na2Pd(SeO4)2",
"formula_anonymous": "AB2C2D8",
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"updated_at": "2021-11-28T01:38:50.891000Z",
"spacegroup": 2
}
]
}