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{
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"results": [
{
"id": "mp-616587",
"created_at": "2022-09-04T14:42:17.471329Z",
"structure_string": "Rb8 P8 O24\n1.0\n4.620811 0.000000 0.000000\n0.000000 12.288496 0.000000\n0.000000 6.264864 13.155948\nRb P O\n8 8 24\ndirect\n0.214175 0.568290 0.620647 Rb\n0.732132 0.912289 0.917984 Rb\n0.267868 0.087711 0.082016 Rb\n0.785825 0.431710 0.379353 Rb\n0.232132 0.087711 0.582016 Rb\n0.285825 0.568290 0.120647 Rb\n0.767868 0.912289 0.417984 Rb\n0.714175 0.431710 0.879353 Rb\n0.319869 0.204315 0.309557 P\n0.182288 0.713180 0.835746 P\n0.180131 0.204315 0.809557 P\n0.817712 0.286820 0.164254 P\n0.680131 0.795685 0.690443 P\n0.317712 0.713180 0.335746 P\n0.682288 0.286820 0.664254 P\n0.819869 0.795685 0.190443 P\n0.751849 0.243652 0.584588 O\n0.748151 0.243652 0.084588 O\n0.796299 0.699529 0.153521 O\n0.703701 0.699529 0.653521 O\n0.203701 0.300471 0.846479 O\n0.287395 0.582779 0.358688 O\n0.754870 0.923607 0.619887 O\n0.787395 0.417221 0.141312 O\n0.852686 0.758085 0.798020 O\n0.712605 0.417221 0.641312 O\n0.353214 0.799538 0.731051 O\n0.853214 0.200462 0.768949 O\n0.646786 0.200462 0.268949 O\n0.147314 0.241915 0.201980 O\n0.212605 0.582779 0.858688 O\n0.248151 0.756348 0.415412 O\n0.647314 0.758085 0.298020 O\n0.745130 0.923607 0.119887 O\n0.296299 0.300471 0.346479 O\n0.146786 0.799538 0.231051 O\n0.254870 0.076393 0.880113 O\n0.245130 0.076393 0.380113 O\n0.352686 0.241915 0.701980 O\n0.251849 0.756348 0.915412 O\n",
"nsites": 40,
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"P",
"O"
],
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"volume": 747.0317941952985,
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"formula_full": "Rb8 P8 O24",
"formula_reduced": "RbPO3",
"formula_anonymous": "ABC3",
"energy": -277.06271137,
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"energy_uncorrected": -260.57471137,
"band_gap": 5.3646,
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"updated_at": "2021-11-28T01:35:41.523000Z",
"spacegroup": 14
},
{
"id": "mp-1046412",
"created_at": "2022-09-04T14:42:14.705555Z",
"structure_string": "Sr2 Mg2 Ni2 P4 O16\n1.0\n5.402905 -0.006582 -1.065730\n-1.453255 6.303419 -2.440553\n-0.004238 -0.074827 9.297524\nSr Mg Ni P O\n2 2 2 4 16\ndirect\n0.250733 0.802125 0.051697 Sr\n0.749267 0.197875 0.948303 Sr\n0.984829 0.388329 0.655478 Mg\n0.015171 0.611671 0.344522 Mg\n0.640921 0.853322 0.560519 Ni\n0.359079 0.146678 0.439481 Ni\n0.397386 0.425518 0.238786 P\n0.602614 0.574482 0.761214 P\n0.844209 0.026317 0.303753 P\n0.155791 0.973683 0.696247 P\n0.820349 0.547215 0.882323 O\n0.660920 0.472669 0.207172 O\n0.662022 0.800785 0.764103 O\n0.955711 0.117311 0.695757 O\n0.339080 0.527331 0.792828 O\n0.998483 0.745417 0.573896 O\n0.001517 0.254583 0.426104 O\n0.259402 0.994887 0.866330 O\n0.337978 0.199215 0.235897 O\n0.740598 0.005113 0.133670 O\n0.179651 0.452785 0.117677 O\n0.382956 0.592373 0.402884 O\n0.617044 0.407627 0.597116 O\n0.621386 0.954545 0.369522 O\n0.044289 0.882689 0.304243 O\n0.378614 0.045455 0.630478 O\n",
"nsites": 26,
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"elements": [
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"Mg",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P-Sr",
"density": 3.7963282482193956,
"density_atomic": 0.08242882562345978,
"volume": 315.42363734222886,
"volume_molar": 7.3058674734849784,
"formula_full": "Sr2 Mg2 Ni2 P4 O16",
"formula_reduced": "SrMgNi(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -192.7132985,
"energy_per_atom": -7.412049942307693,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -176.6392985,
"band_gap": 3.9873,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.99958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.270000Z",
"spacegroup": 2
},
{
"id": "mp-752841",
"created_at": "2022-09-04T14:42:17.342428Z",
"structure_string": "Li4 Mn6 F16\n1.0\n8.736118 0.000000 0.000000\n0.000000 5.827334 0.000000\n0.000000 4.761420 8.145707\nLi Mn F\n4 6 16\ndirect\n0.303104 0.869308 0.190982 Li\n0.803104 0.130692 0.309018 Li\n0.196896 0.869308 0.690982 Li\n0.696896 0.130692 0.809018 Li\n0.000000 0.500000 0.500000 Mn\n0.353532 0.507003 0.604475 Mn\n0.853532 0.492997 0.895525 Mn\n0.500000 0.500000 0.000000 Mn\n0.146468 0.507003 0.104475 Mn\n0.646468 0.492997 0.395525 Mn\n0.883415 0.356435 0.733619 F\n0.444881 0.707860 0.363870 F\n0.653747 0.248267 0.962474 F\n0.804978 0.764592 0.388840 F\n0.153747 0.751733 0.537526 F\n0.383415 0.643565 0.766381 F\n0.304978 0.235408 0.111160 F\n0.944881 0.292140 0.136130 F\n0.055119 0.707860 0.863870 F\n0.695022 0.764592 0.888840 F\n0.616585 0.356435 0.233619 F\n0.846253 0.248267 0.462474 F\n0.195022 0.235408 0.611160 F\n0.346253 0.751733 0.037526 F\n0.555119 0.292140 0.636130 F\n0.116585 0.643565 0.266381 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.648343102254295,
"density_atomic": 0.06269835710772245,
"volume": 414.6839119776174,
"volume_molar": 9.604941880141007,
"formula_full": "Li4 Mn6 F16",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy": -170.37431855,
"energy_per_atom": -6.55285840576923,
"energy_above_hull": null,
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"band_gap": 2.9381,
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"updated_at": "2021-11-28T01:35:44.453000Z",
"spacegroup": 14
},
{
"id": "mp-31358",
"created_at": "2022-09-04T14:42:17.146704Z",
"structure_string": "Rb6 B6 O12\n1.0\n4.677148 -6.653445 0.000000\n4.677148 6.653445 0.000000\n-4.787663 0.000000 6.574369\nRb B O\n6 6 12\ndirect\n0.750000 0.190135 0.309865 Rb\n0.309865 0.750000 0.190135 Rb\n0.190135 0.309865 0.750000 Rb\n0.250000 0.809865 0.690135 Rb\n0.690135 0.250000 0.809865 Rb\n0.809865 0.690135 0.250000 Rb\n0.750000 0.859510 0.640490 B\n0.640490 0.750000 0.859510 B\n0.859510 0.640490 0.750000 B\n0.250000 0.140490 0.359510 B\n0.359510 0.250000 0.140490 B\n0.140490 0.359510 0.250000 B\n0.040823 0.459177 0.250000 O\n0.459177 0.250000 0.040823 O\n0.250000 0.040823 0.459177 O\n0.959177 0.540823 0.750000 O\n0.540823 0.750000 0.959177 O\n0.750000 0.959177 0.540823 O\n0.250000 0.354717 0.145283 O\n0.354717 0.145283 0.250000 O\n0.145283 0.250000 0.354717 O\n0.750000 0.645283 0.854717 O\n0.645283 0.854717 0.750000 O\n0.854717 0.750000 0.645283 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"B",
"O"
],
"chemical_system": "B-O-Rb",
"density": 3.12348495377079,
"density_atomic": 0.05865425003227422,
"volume": 409.1775103559267,
"volume_molar": 10.267185679957285,
"formula_full": "Rb6 B6 O12",
"formula_reduced": "RbBO2",
"formula_anonymous": "ABC2",
"energy": -168.26920474,
"energy_per_atom": -7.011216864166666,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -160.02520474,
"band_gap": 3.9289,
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"total_magnetization": 0.0040721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.259000Z",
"spacegroup": 167
},
{
"id": "mp-30201",
"created_at": "2022-09-04T14:42:18.012458Z",
"structure_string": "Ba16 Co14 O42\n1.0\n0.000000 8.814649 10.073265\n5.828127 0.000000 10.073265\n5.828127 8.814649 0.000000\nBa Co O\n16 14 42\ndirect\n0.298042 0.032217 0.469251 Ba\n0.032217 0.298042 0.200490 Ba\n0.049510 0.780749 0.217783 Ba\n0.780749 0.049510 0.951958 Ba\n0.783215 0.550676 0.961900 Ba\n0.550676 0.783215 0.704210 Ba\n0.545790 0.288100 0.699324 Ba\n0.288100 0.545790 0.466785 Ba\n0.603883 0.076205 0.388490 Ba\n0.076205 0.603883 0.931423 Ba\n0.318577 0.861510 0.173795 Ba\n0.861510 0.318577 0.646117 Ba\n0.582745 0.582745 0.417255 Ba\n0.832745 0.832745 0.667255 Ba\n0.071120 0.071120 0.928880 Ba\n0.321120 0.321120 0.178880 Ba\n0.819289 0.679719 0.319334 Co\n0.679719 0.819289 0.181658 Co\n0.068342 0.930666 0.570281 Co\n0.930666 0.068342 0.430711 Co\n0.959579 0.541260 0.457830 Co\n0.541260 0.959579 0.041331 Co\n0.208669 0.792170 0.708740 Co\n0.792170 0.208669 0.290421 Co\n0.099933 0.400920 0.601364 Co\n0.400920 0.099933 0.897783 Co\n0.352217 0.648636 0.849080 Co\n0.648636 0.352217 0.150067 Co\n0.249239 0.249239 0.750761 Co\n0.499239 0.499239 0.000761 Co\n0.064602 0.006974 0.710424 O\n0.006974 0.064602 0.217999 O\n0.032001 0.539576 0.243026 O\n0.539576 0.032001 0.185398 O\n0.278578 0.793507 0.491885 O\n0.793507 0.278578 0.436030 O\n0.813970 0.758115 0.456493 O\n0.758115 0.813970 0.971422 O\n0.508651 0.564216 0.157695 O\n0.564216 0.508651 0.769438 O\n0.480562 0.092305 0.685784 O\n0.092305 0.480562 0.741349 O\n0.728233 0.344227 0.939177 O\n0.344227 0.728233 0.988363 O\n0.261637 0.310823 0.905773 O\n0.310823 0.261637 0.521767 O\n0.540040 0.815219 0.187165 O\n0.550053 0.097272 0.899579 O\n0.815219 0.540040 0.457576 O\n0.062835 0.792424 0.709960 O\n0.093094 0.261988 0.738732 O\n0.261988 0.093094 0.906186 O\n0.343814 0.511268 0.988012 O\n0.511268 0.343814 0.156906 O\n0.824462 0.601668 0.179498 O\n0.601668 0.824462 0.394373 O\n0.855627 0.070502 0.648332 O\n0.070502 0.855627 0.425538 O\n0.796903 0.350421 0.152728 O\n0.350421 0.796903 0.699947 O\n0.072420 0.072420 0.427580 O\n0.822420 0.822420 0.177580 O\n0.101973 0.326127 0.456515 O\n0.326127 0.101973 0.115385 O\n0.134615 0.793485 0.923873 O\n0.793485 0.134615 0.148027 O\n0.879842 0.548914 0.670275 O\n0.548914 0.879842 0.900969 O\n0.349031 0.579725 0.701086 O\n0.579725 0.349031 0.370158 O\n0.097272 0.550053 0.453097 O\n0.792424 0.062835 0.434781 O\n",
"nsites": 72,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.927118709307829,
"density_atomic": 0.06956618884571204,
"volume": 1034.9855467817247,
"volume_molar": 8.656706454562656,
"formula_full": "Ba16 Co14 O42",
"formula_reduced": "Ba8(CoO3)7",
"formula_anonymous": "A7B8C21",
"energy": -488.83400883,
"energy_per_atom": -6.78936123375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.288000Z",
"spacegroup": 43
},
{
"id": "mp-1238884",
"created_at": "2022-09-04T14:42:39.831694Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n6.137755 0.000000 0.000000\n0.000000 7.150112 0.000000\n0.000000 0.000000 11.913139\nTi Cr Ag S\n4 4 4 16\ndirect\n0.037900 0.750000 0.247186 Ti\n0.962100 0.250000 0.752814 Ti\n0.537900 0.250000 0.252814 Ti\n0.462100 0.750000 0.747186 Ti\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.925395 0.250000 0.100969 Ag\n0.074605 0.750000 0.899031 Ag\n0.425395 0.750000 0.399031 Ag\n0.574605 0.250000 0.600969 Ag\n0.714438 0.980790 0.173763 S\n0.285562 0.019210 0.826237 S\n0.214438 0.019210 0.326237 S\n0.785562 0.980790 0.673763 S\n0.785562 0.519210 0.673763 S\n0.214438 0.480790 0.326237 S\n0.285562 0.480790 0.826237 S\n0.714438 0.519210 0.173763 S\n0.275406 0.750000 0.088474 S\n0.724594 0.250000 0.911526 S\n0.775406 0.250000 0.411526 S\n0.224594 0.750000 0.588474 S\n0.314340 0.250000 0.083556 S\n0.685660 0.750000 0.916444 S\n0.814340 0.750000 0.416444 S\n0.185660 0.250000 0.583556 S\n",
"nsites": 28,
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"Cr",
"Ag",
"S"
],
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"density": 4.268630060092177,
"density_atomic": 0.053556159811840746,
"volume": 522.8156779420445,
"volume_molar": 11.244534300363641,
"formula_full": "Ti4 Cr4 Ag4 S16",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -176.15447664,
"energy_per_atom": -6.291231308571429,
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"updated_at": "2021-11-28T01:36:05.520000Z",
"spacegroup": 62
},
{
"id": "mp-1111127",
"created_at": "2022-09-04T14:42:45.475304Z",
"structure_string": "K2 Na1 Ga1 Cl6\n1.0\n0.000000 5.131181 5.131181\n5.131181 0.000000 5.131181\n5.131181 5.131181 0.000000\nK Na Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.767004 0.232996 0.232996 Cl\n0.232996 0.232996 0.767004 Cl\n0.232996 0.767004 0.767004 Cl\n0.232996 0.767004 0.232996 Cl\n0.767004 0.232996 0.767004 Cl\n0.767004 0.767004 0.232996 Cl\n",
"nsites": 10,
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"elements": [
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"Ga",
"Cl"
],
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"density": 2.3576356075298244,
"density_atomic": 0.03700990761135312,
"volume": 270.19791848743796,
"volume_molar": 16.271698981903576,
"formula_full": "K2 Na1 Ga1 Cl6",
"formula_reduced": "K2NaGaCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.99680026,
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"updated_at": "2021-11-28T01:35:55.341000Z",
"spacegroup": 225
},
{
"id": "mp-1352191",
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