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{
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{
"id": "mp-1233447",
"created_at": "2022-09-04T14:47:31.560445Z",
"structure_string": "Sr4 Mg1 S4 O16\n1.0\n0.000000 0.000000 5.214706\n4.717538 -0.033223 0.000000\n-0.076949 17.241380 0.000000\nSr Mg S O\n4 1 4 16\ndirect\n0.250000 0.274957 0.620691 Sr\n0.250000 0.247997 0.030348 Sr\n0.750000 0.704462 0.461386 Sr\n0.750000 0.801334 0.872459 Sr\n0.750000 -0.010881 0.267521 Mg\n0.250000 0.358796 0.847178 S\n0.250000 0.156693 0.435730 S\n0.750000 0.693827 0.066571 S\n0.750000 0.840034 0.654630 S\n0.750000 0.377302 0.069451 O\n0.750000 0.155112 0.656196 O\n0.250000 0.674021 0.847862 O\n0.250000 0.839466 0.434818 O\n0.750000 0.724358 0.733665 O\n0.750000 0.825938 0.143867 O\n0.250000 0.281624 0.359306 O\n0.250000 0.235355 0.769542 O\n0.018078 0.265924 0.893455 O\n0.482619 0.246426 0.483491 O\n0.516173 0.779482 0.020510 O\n0.982858 0.742970 0.610452 O\n0.983827 0.779482 0.020510 O\n0.517142 0.742970 0.610452 O\n0.481922 0.265924 0.893455 O\n0.017381 0.246426 0.483491 O\n",
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{
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"structure_string": "Li8 Mn8 P8 O32\n1.0\n11.011679 0.000000 0.000000\n0.000000 5.884529 0.000000\n0.000000 0.222279 10.004426\nLi Mn P O\n8 8 8 32\ndirect\n0.156162 0.887845 0.862227 Li\n0.343838 0.887845 0.362227 Li\n0.652830 0.616249 0.605064 Li\n0.847170 0.616249 0.105064 Li\n0.152830 0.383751 0.894936 Li\n0.347170 0.383751 0.394936 Li\n0.656162 0.112155 0.637773 Li\n0.843838 0.112155 0.137773 Li\n0.873943 0.849274 0.511244 Mn\n0.626057 0.849274 0.011244 Mn\n0.404370 0.622002 0.763809 Mn\n0.095630 0.622002 0.263809 Mn\n0.904370 0.377998 0.736191 Mn\n0.595630 0.377998 0.236191 Mn\n0.373943 0.150726 0.988756 Mn\n0.126057 0.150726 0.488756 Mn\n0.892103 0.870955 0.842620 P\n0.607897 0.870955 0.342620 P\n0.144388 0.627270 0.595268 P\n0.355612 0.627270 0.095268 P\n0.644388 0.372730 0.904732 P\n0.855612 0.372730 0.404732 P\n0.392103 0.129045 0.657380 P\n0.107897 0.129045 0.157380 P\n0.813613 0.892670 0.972593 O\n0.478724 0.920939 0.670784 O\n0.686387 0.892670 0.472593 O\n0.021276 0.920939 0.170784 O\n0.807715 0.855971 0.716387 O\n0.061284 0.837802 0.571378 O\n0.692285 0.855971 0.216387 O\n0.438716 0.837802 0.071378 O\n0.222719 0.671201 0.718926 O\n0.969543 0.649180 0.857031 O\n0.277281 0.671201 0.218926 O\n0.530457 0.649180 0.357031 O\n0.566795 0.591026 0.875711 O\n0.281749 0.584271 0.966356 O\n0.933205 0.591026 0.375711 O\n0.218251 0.584271 0.466356 O\n0.781749 0.415729 0.533644 O\n0.066795 0.408974 0.624289 O\n0.718251 0.415729 0.033644 O\n0.433205 0.408974 0.124289 O\n0.469543 0.350820 0.642969 O\n0.722719 0.328799 0.781074 O\n0.030457 0.350820 0.142969 O\n0.777281 0.328799 0.281074 O\n0.561284 0.162198 0.928622 O\n0.307715 0.144029 0.783613 O\n0.938716 0.162198 0.428622 O\n0.192285 0.144029 0.283613 O\n0.978724 0.079061 0.829216 O\n0.313613 0.107330 0.527407 O\n0.521276 0.079061 0.329216 O\n0.186387 0.107330 0.027407 O\n",
"nsites": 56,
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"elements": [
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"density_atomic": 0.08638346103495909,
"volume": 648.2722424994872,
"volume_molar": 6.971404812737082,
"formula_full": "Li8 Mn8 P8 O32",
"formula_reduced": "LiMnPO4",
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"updated_at": "2021-11-28T01:38:08.504000Z",
"spacegroup": 14
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{
"id": "mp-19085",
"created_at": "2022-09-04T14:47:31.148717Z",
"structure_string": "Ba4 Mn2 W2 O12\n1.0\n1.703460 4.818112 2.950479\n-6.813839 -4.818112 5.900958\n5.110379 0.000000 2.950479\nBa Mn W O\n4 2 2 12\ndirect\n0.375000 0.125000 0.375000 Ba\n0.875000 0.625000 0.875000 Ba\n0.124999 0.375000 0.125000 Ba\n0.624999 0.875000 0.625000 Ba\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.749999 0.250000 0.750000 W\n0.249999 0.750000 0.250000 W\n0.102819 0.367606 0.632394 O\n0.602819 0.867606 0.132394 O\n0.867607 0.132394 0.397181 O\n0.367607 0.632394 0.897181 O\n0.632394 0.367606 0.102818 O\n0.132394 0.867606 0.602818 O\n0.632394 0.367606 0.632393 O\n0.132394 0.867606 0.132393 O\n0.397182 0.132394 0.867606 O\n0.897182 0.632394 0.367606 O\n0.867606 0.132393 0.867605 O\n0.367606 0.632393 0.367605 O\n",
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"volume": 290.591241413471,
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"formula_full": "Ba4 Mn2 W2 O12",
"formula_reduced": "Ba2MnWO6",
"formula_anonymous": "ABC2D6",
"energy": -166.23133398,
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"updated_at": "2021-11-28T01:38:13.803000Z",
"spacegroup": 225
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{
"id": "mp-1523159",
"created_at": "2022-09-04T14:47:30.714951Z",
"structure_string": "Sr1 Ca1 Sm1 Bi1 O6\n1.0\n0.000000 -4.340485 -4.340485\n4.340485 -0.000000 -4.340485\n4.340485 -4.340485 -0.000000\nSr Ca Sm Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Bi\n0.758291 0.241709 0.241709 O\n0.241709 0.758291 0.758291 O\n0.758291 0.241709 0.758291 O\n0.241709 0.758291 0.241709 O\n0.758291 0.758291 0.241709 O\n0.241709 0.241709 0.758291 O\n",
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"elements": [
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],
"chemical_system": "Bi-Ca-O-Sm-Sr",
"density": 5.919687762991277,
"density_atomic": 0.061144194096651845,
"volume": 163.54782572148716,
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"formula_full": "Sr1 Ca1 Sm1 Bi1 O6",
"formula_reduced": "SrCaSmBiO6",
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"energy": -68.10149713,
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"spacegroup": 216
},
{
"id": "mp-1187172",
"created_at": "2022-09-04T14:47:30.714131Z",
"structure_string": "Sr4 H4 N4\n1.0\n3.945145 0.000000 0.000000\n0.000000 5.723023 0.000000\n0.000000 0.000000 7.573661\nSr H N\n4 4 4\ndirect\n0.750000 0.180851 0.350523 Sr\n0.750000 0.319149 0.850523 Sr\n0.250000 0.680851 0.149477 Sr\n0.250000 0.819149 0.649477 Sr\n0.250000 0.102512 0.022377 H\n0.250000 0.397488 0.522377 H\n0.750000 0.602512 0.477623 H\n0.750000 0.897488 0.977623 H\n0.250000 0.239856 0.111910 N\n0.250000 0.260144 0.611910 N\n0.750000 0.739856 0.388090 N\n0.750000 0.760144 0.888090 N\n",
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"elements": [
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"density": 3.986655687513168,
"density_atomic": 0.07017572737670905,
"volume": 170.99929631769996,
"volume_molar": 8.581515269051158,
"formula_full": "Sr4 H4 N4",
"formula_reduced": "SrHN",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:08.176000Z",
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{
"id": "mp-1522682",
"created_at": "2022-09-04T14:47:39.989159Z",
"structure_string": "Na1 Sr1 Ti1 Bi1 O6\n1.0\n0.000000 -4.062709 -4.062709\n4.062709 0.000000 -4.062709\n4.062709 -4.062709 0.000000\nNa Sr Ti Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ti\n0.000000 -0.000000 0.000000 Bi\n0.741339 0.258661 0.258661 O\n0.258661 0.741339 0.741339 O\n0.741339 0.258661 0.741339 O\n0.258661 0.741339 0.258661 O\n0.741339 0.741339 0.258661 O\n0.258661 0.258661 0.741339 O\n",
"nsites": 10,
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"formula_full": "Na1 Sr1 Ti1 Bi1 O6",
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{
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"structure_string": "Te1 F6\n1.0\n4.996455 -2.748928 0.000000\n4.996455 2.748928 0.000000\n3.484063 0.000000 4.514696\nTe F\n1 6\ndirect\n0.000000 0.000000 0.000000 Te\n0.127109 0.323362 0.776784 F\n0.776784 0.127109 0.323362 F\n0.676638 0.223216 0.872891 F\n0.223216 0.872891 0.676638 F\n0.872891 0.676638 0.223216 F\n0.323362 0.776784 0.127109 F\n",
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"formula_full": "Te1 F6",
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{
"id": "mp-755790",
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"structure_string": "Hf4 Pb4 O12\n1.0\n5.809999 0.000000 0.000000\n0.000000 5.836689 0.000000\n0.000000 0.000000 8.278730\nHf Pb O\n4 4 12\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.498670 0.018267 0.750000 Pb\n0.998670 0.481733 0.250000 Pb\n0.001330 0.518267 0.750000 Pb\n0.501330 0.981733 0.250000 Pb\n0.059549 0.009178 0.250000 O\n0.712861 0.213155 0.029690 O\n0.712861 0.213155 0.470310 O\n0.212861 0.286845 0.970310 O\n0.212861 0.286845 0.529690 O\n0.559549 0.490822 0.750000 O\n0.440451 0.509178 0.250000 O\n0.787139 0.713155 0.029690 O\n0.787139 0.713155 0.470310 O\n0.287139 0.786845 0.529690 O\n0.287139 0.786845 0.970310 O\n0.940451 0.990822 0.750000 O\n",
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"volume": 280.74131488770337,
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"formula_full": "Hf4 Pb4 O12",
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"spacegroup": 62
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{
"id": "mp-1031705",
"created_at": "2022-09-04T14:47:40.940308Z",
"structure_string": "Ca1 Mg6 Cd1 O8\n1.0\n8.892562 0.000000 0.000000\n0.000000 4.453633 0.000000\n0.000000 0.000000 4.453633\nCa Mg Cd O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250789 0.000000 0.500000 Mg\n0.749211 0.000000 0.500000 Mg\n0.250789 0.500000 -0.000000 Mg\n0.749211 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Cd\n0.248439 0.000000 -0.000000 O\n0.751561 -0.000000 0.000000 O\n0.250174 0.500000 0.500000 O\n0.749826 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"density": 4.013498839678847,
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"volume": 176.38260580709962,
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"formula_full": "Ca1 Mg6 Cd1 O8",
"formula_reduced": "CaMg6CdO8",
"formula_anonymous": "ABC6D8",
"energy": -95.99429963,
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"spacegroup": 123
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{
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"structure_string": "Rb1 La1 S2\n1.0\n7.782035 -2.163162 0.000000\n7.782035 2.163162 0.000000\n7.180743 0.000000 3.698142\nRb La S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 La\n0.767527 0.767527 0.767527 S\n0.232473 0.232473 0.232473 S\n",
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{
"id": "mp-22754",
"created_at": "2022-09-04T14:47:30.632004Z",
"structure_string": "Ni4 As4 O14\n1.0\n0.051589 -0.086681 5.404912\n9.580082 0.140212 -1.239903\n-0.915399 5.118733 -1.477815\nNi As O\n4 4 14\ndirect\n0.311906 0.750000 0.688093 Ni\n0.688094 0.250000 0.311907 Ni\n0.311898 0.250000 0.688101 Ni\n0.688102 0.750000 0.311899 Ni\n0.757520 0.051694 0.757519 As\n0.757520 0.551694 0.757519 As\n0.242479 0.448305 0.242479 As\n0.242480 0.948305 0.242479 As\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.408281 0.113535 0.408288 O\n0.408289 0.613535 0.408281 O\n0.591710 0.386464 0.591718 O\n0.591718 0.886465 0.591711 O\n0.593931 0.144947 0.929934 O\n0.593932 0.644943 0.929941 O\n0.070065 0.355053 0.406070 O\n0.070058 0.855056 0.406069 O\n0.406068 0.355057 0.070057 O\n0.406069 0.855053 0.070065 O\n0.929943 0.144944 0.593931 O\n0.929935 0.644947 0.593930 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ni",
"As",
"O"
],
"chemical_system": "As-Ni-O",
"density": 4.757439781408464,
"density_atomic": 0.08310344189093367,
"volume": 264.7303107959495,
"volume_molar": 7.246559977507981,
"formula_full": "Ni4 As4 O14",
"formula_reduced": "Ni2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -144.79297989,
"energy_per_atom": -6.5814990859090905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.01097989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.864000Z",
"spacegroup": 12
},
{
"id": "mp-675209",
"created_at": "2022-09-04T14:47:46.614092Z",
"structure_string": "Dy4 Pb2 S8\n1.0\n-4.271017 4.271017 4.258918\n4.271017 -4.271017 4.258918\n4.271017 4.271017 -4.258918\nDy Pb S\n4 2 8\ndirect\n0.996462 0.375000 0.121462 Dy\n0.625000 0.746462 0.621462 Dy\n0.253538 0.875000 0.878538 Dy\n0.125000 0.003538 0.378538 Dy\n0.750000 0.250000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.505986 0.106501 0.745294 S\n0.010692 0.111207 0.754706 S\n0.356501 0.255986 0.245294 S\n0.239308 0.494014 0.600515 S\n0.888793 0.643499 0.899485 S\n0.361207 0.760692 0.254706 S\n0.893499 0.638793 0.399485 S\n0.744014 0.989308 0.100515 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Pb",
"S"
],
"chemical_system": "Dy-Pb-S",
"density": 7.058358999647691,
"density_atomic": 0.04505117949857122,
"volume": 310.75767950634906,
"volume_molar": 13.367332058844294,
"formula_full": "Dy4 Pb2 S8",
"formula_reduced": "Dy2PbS4",
"formula_anonymous": "AB2C4",
"energy": -84.83714113,
"energy_per_atom": -6.059795795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.81314113,
"band_gap": 2.0230999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.779000Z",
"spacegroup": 122
}
]
}