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{
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"results": [
{
"id": "mp-26617",
"created_at": "2022-09-04T14:42:45.385651Z",
"structure_string": "Li6 Cr2 P4 O16\n1.0\n2.363876 4.570146 0.000000\n-2.363876 4.570146 0.000000\n0.000000 1.792718 13.002625\nLi Cr P O\n6 2 4 16\ndirect\n0.629220 0.703596 0.350765 Li\n0.056451 0.943549 0.750000 Li\n0.943549 0.056451 0.250000 Li\n0.703596 0.629220 0.850765 Li\n0.296404 0.370780 0.149235 Li\n0.370780 0.296404 0.649235 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.682325 0.638159 0.612306 P\n0.317675 0.361841 0.387694 P\n0.638159 0.682325 0.112306 P\n0.361841 0.317675 0.887694 P\n0.505744 0.813249 0.710981 O\n0.730945 0.171979 0.870984 O\n0.269055 0.828021 0.129016 O\n0.776547 0.450924 0.025555 O\n0.828021 0.269055 0.629016 O\n0.450924 0.776547 0.525555 O\n0.171979 0.730945 0.370984 O\n0.032584 0.330714 0.416170 O\n0.813249 0.505744 0.210981 O\n0.330714 0.032584 0.916170 O\n0.669286 0.967416 0.083830 O\n0.494256 0.186751 0.289019 O\n0.967416 0.669286 0.583830 O\n0.186751 0.494256 0.789019 O\n0.549076 0.223453 0.474445 O\n0.223453 0.549076 0.974445 O\n",
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],
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"volume": 280.941436700137,
"volume_molar": 6.042388846874482,
"formula_full": "Li6 Cr2 P4 O16",
"formula_reduced": "Li3Cr(PO4)2",
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"energy": -206.10308184,
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"updated_at": "2021-11-28T01:35:59.030000Z",
"spacegroup": 15
},
{
"id": "mp-1046844",
"created_at": "2022-09-04T14:39:27.010121Z",
"structure_string": "Mg4 Mn2 Nb4 O16\n1.0\n3.033220 9.720747 0.000000\n-3.033220 9.720747 0.000000\n0.000000 0.029062 5.227783\nMg Mn Nb O\n4 2 4 16\ndirect\n0.587524 0.870109 0.245535 Mg\n0.129891 0.412476 0.254465 Mg\n0.412476 0.129891 0.754465 Mg\n0.870109 0.587524 0.745535 Mg\n0.339814 0.660186 0.250000 Mn\n0.660186 0.339814 0.750000 Mn\n0.714194 0.049982 0.258652 Nb\n0.950018 0.285806 0.241348 Nb\n0.285806 0.950018 0.741348 Nb\n0.049982 0.714194 0.758652 Nb\n0.818177 0.035630 0.924866 O\n0.964370 0.181824 0.575134 O\n0.181824 0.964370 0.075134 O\n0.035630 0.818176 0.424866 O\n0.565260 0.313091 0.408119 O\n0.686909 0.434740 0.091881 O\n0.434740 0.686909 0.591881 O\n0.313091 0.565260 0.908119 O\n0.706064 0.917270 0.544117 O\n0.082730 0.293936 0.955883 O\n0.163453 0.453957 0.617054 O\n0.546043 0.836547 0.882946 O\n0.836547 0.546043 0.382946 O\n0.453957 0.163453 0.117054 O\n0.917270 0.706064 0.044117 O\n0.293936 0.082730 0.455883 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"Mn",
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],
"chemical_system": "Mg-Mn-Nb-O",
"density": 4.4960865310742,
"density_atomic": 0.08433779635976152,
"volume": 308.28408047432555,
"volume_molar": 7.140500487244447,
"formula_full": "Mg4 Mn2 Nb4 O16",
"formula_reduced": "Mg2MnNb2O8",
"formula_anonymous": "AB2C2D8",
"energy": -220.72904253,
"energy_per_atom": -8.489578558846153,
"energy_above_hull": null,
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"energy_uncorrected": -206.40104253,
"band_gap": 2.6333999999999995,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.445000Z",
"spacegroup": 15
},
{
"id": "mp-753950",
"created_at": "2022-09-04T14:42:59.105560Z",
"structure_string": "Li4 Co2 C4 O12\n1.0\n-1.720847 2.119123 4.644050\n-0.861250 6.243826 -0.043879\n-6.908990 -2.146907 -4.704493\nLi Co C O\n4 2 4 12\ndirect\n0.777712 0.454861 0.830040 Li\n0.197560 0.954883 0.669941 Li\n0.482235 0.045156 0.330120 Li\n0.402177 0.545019 0.169925 Li\n0.121936 0.499986 0.499928 Co\n0.871883 0.999979 0.000006 Co\n0.152010 0.606384 0.800988 C\n0.600919 0.106463 0.699022 C\n0.008618 0.893675 0.300972 C\n0.957431 0.393620 0.199041 C\n0.136354 0.662098 0.948904 O\n0.853516 0.108823 0.750298 O\n0.958797 0.547802 0.696323 O\n0.512550 0.047857 0.803789 O\n0.353255 0.608699 0.749600 O\n0.437354 0.162125 0.551092 O\n0.809957 0.452238 0.303517 O\n0.049164 0.837658 0.448899 O\n0.756617 0.952562 0.196454 O\n0.212058 0.891233 0.249406 O\n0.212427 0.391249 0.250660 O\n0.850346 0.337553 0.051105 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.5444424064115436,
"density_atomic": 0.08740874125644636,
"volume": 251.691074413882,
"volume_molar": 6.8896321734365085,
"formula_full": "Li4 Co2 C4 O12",
"formula_reduced": "Li2Co(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -161.33205767,
"energy_per_atom": -7.333275348636364,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:00.857000Z",
"spacegroup": 43
},
{
"id": "mp-1218564",
"created_at": "2022-09-04T14:45:06.019666Z",
"structure_string": "Sr4 Al6 Cr1 O16\n1.0\n-4.765608 4.765608 4.786458\n4.765608 -4.765608 4.786458\n4.765608 4.765608 -4.786458\nSr Al Cr O\n4 6 1 16\ndirect\n0.506059 0.006059 0.012118 Sr\n0.993941 0.006059 0.500000 Sr\n0.993941 0.493941 0.987882 Sr\n0.506059 0.493941 0.500000 Sr\n0.497922 0.247444 0.749522 Al\n0.750000 0.250000 0.500000 Al\n0.251601 0.502078 0.749522 Al\n0.250000 0.750000 0.500000 Al\n0.497922 0.748399 0.250478 Al\n0.752556 0.502078 0.250478 Al\n0.000000 0.000000 0.000000 Cr\n0.655643 0.998912 0.343269 O\n0.325074 0.662928 0.662146 O\n0.660198 0.339802 0.000000 O\n0.337072 0.999219 0.662146 O\n0.001088 0.344357 0.656731 O\n0.660198 0.660198 0.320396 O\n0.655643 0.312373 0.656731 O\n0.000781 0.662928 0.337854 O\n0.339802 0.660198 0.000000 O\n0.337072 0.674926 0.337854 O\n0.687627 0.344357 0.343269 O\n0.339802 0.339802 0.679604 O\n0.898019 0.755155 0.857137 O\n0.959118 0.101981 0.857137 O\n0.244845 0.101981 0.142863 O\n0.898019 0.040882 0.142863 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-O-Sr",
"density": 3.13285603551884,
"density_atomic": 0.062094464788305326,
"volume": 434.82136599533254,
"volume_molar": 9.69835359807174,
"formula_full": "Sr4 Al6 Cr1 O16",
"formula_reduced": "Sr4Al6CrO16",
"formula_anonymous": "AB4C6D16",
"energy": -205.65093691,
"energy_per_atom": -7.616701367037037,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -192.65993691,
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"is_magnetic": false,
"total_magnetization": 9.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.273000Z",
"spacegroup": 119
},
{
"id": "mp-1218603",
"created_at": "2022-09-04T14:40:40.553765Z",
"structure_string": "Sr3 Ti1 Ga10 O20\n1.0\n5.912598 7.857277 0.000000\n-5.912598 7.857277 0.000000\n0.000000 1.651610 4.882295\nSr Ti Ga O\n3 1 10 20\ndirect\n0.277580 0.277580 0.713294 Sr\n0.722420 0.722420 0.286706 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Ti\n0.007299 0.278108 0.345793 Ga\n0.278108 0.007299 0.345793 Ga\n0.992701 0.721892 0.654207 Ga\n0.721892 0.992701 0.654207 Ga\n0.635035 0.364965 0.500000 Ga\n0.364965 0.635035 0.500000 Ga\n0.856628 0.423029 0.834130 Ga\n0.423029 0.856628 0.834130 Ga\n0.143372 0.576971 0.165870 Ga\n0.576971 0.143372 0.165870 Ga\n0.906538 0.906538 0.496196 O\n0.093462 0.093462 0.503804 O\n0.307530 0.542900 0.892943 O\n0.542900 0.307530 0.892943 O\n0.692470 0.457100 0.107057 O\n0.457100 0.692470 0.107057 O\n0.828160 0.333587 0.574961 O\n0.333587 0.828160 0.574961 O\n0.171840 0.666413 0.425039 O\n0.666413 0.171840 0.425039 O\n0.605378 0.875382 0.651024 O\n0.875382 0.605378 0.651024 O\n0.394622 0.124618 0.348976 O\n0.124618 0.394622 0.348976 O\n0.566639 0.566639 0.611102 O\n0.433361 0.433361 0.388898 O\n0.002014 0.280674 0.985417 O\n0.280674 0.002014 0.985417 O\n0.997986 0.719326 0.014583 O\n0.719326 0.997986 0.014583 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr-Ti",
"density": 4.860990325493532,
"density_atomic": 0.07495049203318238,
"volume": 453.63277915437016,
"volume_molar": 8.034824851228267,
"formula_full": "Sr3 Ti1 Ga10 O20",
"formula_reduced": "Sr3Ti(GaO2)10",
"formula_anonymous": "AB3C10D20",
"energy": -230.74096661,
"energy_per_atom": -6.786499017941176,
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"energy_uncorrected": -217.00096661,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.660000Z",
"spacegroup": 12
},
{
"id": "mp-1105130",
"created_at": "2022-09-04T14:42:07.687883Z",
"structure_string": "Pr4 In4 O12\n1.0\n0.000000 0.000000 5.713382\n5.999911 0.000000 0.000000\n0.000000 8.325127 0.000000\nPr In O\n4 4 12\ndirect\n0.017441 0.940566 0.250000 Pr\n0.482559 0.440566 0.250000 Pr\n0.982559 0.059434 0.750000 Pr\n0.517441 0.559434 0.750000 Pr\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.621648 0.051833 0.250000 O\n0.878352 0.551833 0.250000 O\n0.378352 0.948167 0.750000 O\n0.121648 0.448167 0.750000 O\n0.307783 0.694935 0.063859 O\n0.192217 0.194935 0.436141 O\n0.692217 0.305065 0.563859 O\n0.807783 0.805065 0.936141 O\n0.692217 0.305065 0.936141 O\n0.807783 0.805065 0.563859 O\n0.307783 0.694935 0.436141 O\n0.192217 0.194935 0.063859 O\n",
"nsites": 20,
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"elements": [
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"In",
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],
"chemical_system": "In-O-Pr",
"density": 7.069017344314623,
"density_atomic": 0.07008112385157693,
"volume": 285.3835512449473,
"volume_molar": 8.593099580928728,
"formula_full": "Pr4 In4 O12",
"formula_reduced": "PrInO3",
"formula_anonymous": "ABC3",
"energy": -146.71956407,
"energy_per_atom": -7.3359782035,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:47.137000Z",
"spacegroup": 62
},
{
"id": "mp-774378",
"created_at": "2022-09-04T14:44:14.380403Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n6.339976 0.000000 0.000000\n0.000000 8.257060 0.000000\n0.000000 4.119654 7.171257\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.749399 0.715983 0.301821 Li\n0.250601 0.715983 0.301821 Li\n0.748950 0.983254 0.715405 Li\n0.251050 0.983254 0.715405 Li\n0.250179 0.301475 0.983444 Li\n0.749821 0.301475 0.983444 Li\n0.000000 0.628887 0.011848 Mn\n0.500000 0.626501 0.012086 Mn\n0.000000 0.358640 0.629153 Mn\n0.000000 0.012036 0.358968 Mn\n0.500000 0.359334 0.633390 Fe\n0.500000 0.007555 0.360015 Fe\n0.000000 0.999881 0.999950 B\n0.500000 0.002560 0.997951 B\n0.746342 0.666638 0.665702 B\n0.253658 0.666638 0.665702 B\n0.747176 0.332362 0.334548 B\n0.252824 0.332362 0.334548 B\n0.500000 0.893430 0.192203 O\n0.000000 0.884146 0.193167 O\n0.745839 0.860385 0.558075 O\n0.254161 0.860385 0.558075 O\n0.000000 0.922081 0.884241 O\n0.500000 0.918944 0.888439 O\n0.746109 0.558690 0.580101 O\n0.253891 0.558690 0.580101 O\n0.749975 0.581188 0.858658 O\n0.250025 0.581188 0.858658 O\n0.749330 0.526043 0.222444 O\n0.250670 0.526043 0.222444 O\n0.000000 0.193236 0.922647 O\n0.500000 0.196695 0.914658 O\n0.747236 0.220129 0.252892 O\n0.252764 0.220129 0.252892 O\n0.253496 0.251889 0.527553 O\n0.746504 0.251889 0.527553 O\n",
"nsites": 36,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.211023659654323,
"density_atomic": 0.09589460170808409,
"volume": 375.41216459283896,
"volume_molar": 6.2799580505399,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -282.62195095,
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"updated_at": "2021-11-28T01:36:36.520000Z",
"spacegroup": 6
},
{
"id": "mp-560564",
"created_at": "2022-09-04T14:43:13.063524Z",
"structure_string": "Ti6 In2 Si2 P12 O49\n1.0\n15.277107 -4.293568 0.000000\n15.277107 4.293568 0.000000\n14.070417 0.000000 7.338125\nTi In Si P O\n6 2 2 12 49\ndirect\n0.655971 0.655971 0.655971 Ti\n0.069465 0.069465 0.069465 Ti\n0.243972 0.243972 0.243972 Ti\n0.756028 0.756028 0.756028 Ti\n0.930535 0.930535 0.930535 Ti\n0.344029 0.344029 0.344029 Ti\n0.827068 0.827068 0.827068 In\n0.172932 0.172932 0.172932 In\n0.535625 0.535625 0.535625 Si\n0.464375 0.464375 0.464375 Si\n0.415795 0.123595 0.827913 P\n0.123595 0.827913 0.415795 P\n0.876405 0.172087 0.584205 P\n0.421862 0.706206 0.993168 P\n0.993168 0.421862 0.706206 P\n0.584205 0.876405 0.172087 P\n0.006832 0.578138 0.293794 P\n0.293794 0.006832 0.578138 P\n0.172087 0.584205 0.876405 P\n0.578138 0.293794 0.006832 P\n0.706206 0.993168 0.421862 P\n0.827913 0.415795 0.123595 P\n0.464284 0.268856 0.619468 O\n0.808433 0.084349 0.650641 O\n0.138228 0.955902 0.766001 O\n0.619468 0.464284 0.268856 O\n0.826641 0.599511 0.944025 O\n0.650641 0.808433 0.084349 O\n0.907987 0.280751 0.099343 O\n0.400489 0.055975 0.173359 O\n0.260839 0.168156 0.525297 O\n0.380532 0.535716 0.731144 O\n0.159622 0.422468 0.521485 O\n0.173359 0.400489 0.055975 O\n0.525297 0.260839 0.168156 O\n0.955902 0.766001 0.138228 O\n0.092013 0.719249 0.900657 O\n0.599511 0.944025 0.826641 O\n0.577532 0.478515 0.840378 O\n0.739161 0.831844 0.474703 O\n0.915651 0.349359 0.191567 O\n0.731144 0.380532 0.535716 O\n0.422468 0.521485 0.159622 O\n0.168156 0.525297 0.260839 O\n0.535716 0.731144 0.380532 O\n0.840378 0.577532 0.478515 O\n0.084349 0.650641 0.808433 O\n0.055975 0.173359 0.400489 O\n0.268856 0.619468 0.464284 O\n0.434665 0.293619 0.063804 O\n0.099343 0.907987 0.280751 O\n0.936196 0.565335 0.706381 O\n0.500000 0.500000 0.500000 O\n0.233999 0.861772 0.044098 O\n0.719249 0.900657 0.092013 O\n0.478515 0.840378 0.577532 O\n0.349359 0.191567 0.915651 O\n0.766001 0.138228 0.955902 O\n0.900657 0.092013 0.719249 O\n0.063804 0.434665 0.293619 O\n0.280751 0.099343 0.907987 O\n0.044098 0.233999 0.861772 O\n0.565335 0.706381 0.936196 O\n0.706381 0.936196 0.565335 O\n0.831844 0.474703 0.739161 O\n0.191567 0.915651 0.349359 O\n0.521485 0.159622 0.422468 O\n0.861772 0.044098 0.233999 O\n0.474703 0.739161 0.831844 O\n0.944025 0.826641 0.599511 O\n0.293619 0.063804 0.434665 O\n",
"nsites": 71,
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"elements": [
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],
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