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{
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"results": [
{
"id": "mp-753872",
"created_at": "2022-09-04T14:43:55.216482Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n-0.000152 5.350119 0.001370\n-2.390707 0.002144 8.189971\n8.488819 -0.000353 -0.417063\nLi Mn P O\n2 4 4 16\ndirect\n0.334521 0.513905 0.296256 Li\n0.665626 0.513936 0.796306 Li\n0.685489 0.864235 0.706210 Mn\n0.833529 0.377842 0.390656 Mn\n0.313680 0.864229 0.206393 Mn\n0.166922 0.378120 0.890770 Mn\n0.657263 0.256903 0.010614 P\n0.343271 0.256956 0.510634 P\n0.817801 0.727705 0.323976 P\n0.181704 0.727893 0.823988 P\n0.395235 0.335682 0.064488 O\n0.605316 0.335532 0.564389 O\n0.662576 0.761504 0.187141 O\n0.336570 0.761823 0.687111 O\n0.092193 0.680167 0.263958 O\n0.907355 0.680337 0.764089 O\n0.800283 0.239240 0.164073 O\n0.200386 0.239490 0.664198 O\n0.689493 0.577402 0.366067 O\n0.310511 0.577508 0.865858 O\n0.813988 0.874274 0.488242 O\n0.185488 0.874350 0.988328 O\n0.198053 0.375586 0.436046 O\n0.802436 0.375501 0.936063 O\n0.355668 0.082929 0.385001 O\n0.644644 0.082949 0.884920 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.778805128891121,
"density_atomic": 0.07091757568854146,
"volume": 366.6227976290081,
"volume_molar": 8.491746512103388,
"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -205.31225581,
"energy_per_atom": -7.896625223461539,
"energy_above_hull": null,
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"energy_uncorrected": -187.64825581,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:24.020000Z",
"spacegroup": 7
},
{
"id": "mp-753873",
"created_at": "2022-09-04T14:40:12.995977Z",
"structure_string": "Li2 Cr4 P4 O16\n1.0\n5.534370 0.000000 0.000000\n1.302254 6.275200 0.000000\n1.165890 2.456740 8.934251\nLi Cr P O\n2 4 4 16\ndirect\n0.817188 0.117517 0.617169 Li\n0.182812 0.882483 0.382831 Li\n0.685209 0.336268 0.916503 Cr\n0.132107 0.551351 0.711563 Cr\n0.867893 0.448649 0.288437 Cr\n0.314791 0.663732 0.083497 Cr\n0.805331 0.790254 0.949678 P\n0.684750 0.661392 0.576400 P\n0.315250 0.338608 0.423600 P\n0.194669 0.209746 0.050322 P\n0.609306 0.664833 0.921194 O\n0.059176 0.705923 0.874069 O\n0.171989 0.263674 0.879251 O\n0.727702 0.036906 0.877102 O\n0.879494 0.810287 0.578529 O\n0.809578 0.437163 0.688013 O\n0.416593 0.739062 0.630585 O\n0.311352 0.366144 0.581064 O\n0.688648 0.633856 0.418936 O\n0.583407 0.260938 0.369415 O\n0.190422 0.562837 0.311987 O\n0.120506 0.189713 0.421471 O\n0.272298 0.963094 0.122898 O\n0.828011 0.736326 0.120749 O\n0.940824 0.294077 0.125931 O\n0.390694 0.335167 0.078806 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.2204207645868297,
"density_atomic": 0.08379525676076377,
"volume": 310.28009227575063,
"volume_molar": 7.18673227196292,
"formula_full": "Li2 Cr4 P4 O16",
"formula_reduced": "LiCr2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -208.55156405,
"energy_per_atom": -8.021214001923077,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -189.56356405,
"band_gap": 0.6741000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.436000Z",
"spacegroup": 2
},
{
"id": "mp-753874",
"created_at": "2022-09-04T14:44:22.274617Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n4.726752 0.000000 0.000000\n0.000000 5.401312 0.000000\n0.000000 0.351781 9.592750\nLi Si Ni O\n4 4 2 12\ndirect\n0.186667 0.673903 0.676569 Li\n0.702240 0.840548 0.523204 Li\n0.202240 0.159452 0.476796 Li\n0.686667 0.326097 0.323431 Li\n0.224811 0.145336 0.818587 Si\n0.719848 0.313579 0.654006 Si\n0.219848 0.686421 0.345994 Si\n0.724811 0.854664 0.181413 Si\n0.609598 0.628223 0.887349 Ni\n0.109598 0.371777 0.112651 Ni\n0.312266 0.341075 0.937639 O\n0.315409 0.861315 0.834150 O\n0.880420 0.153602 0.783161 O\n0.367986 0.275620 0.672072 O\n0.777604 0.604281 0.684188 O\n0.798851 0.203268 0.505991 O\n0.298851 0.796732 0.494009 O\n0.277604 0.395719 0.315812 O\n0.867986 0.724380 0.327928 O\n0.380420 0.846398 0.216839 O\n0.815409 0.138685 0.165850 O\n0.812266 0.658925 0.062361 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.04761198634276,
"density_atomic": 0.08982918788480847,
"volume": 244.9092607651254,
"volume_molar": 6.703991098886956,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
"energy": -157.49751494999998,
"energy_per_atom": -7.158977952272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -144.17151495,
"band_gap": 3.4086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.519000Z",
"spacegroup": 4
},
{
"id": "mp-753875",
"created_at": "2022-09-04T14:40:54.188704Z",
"structure_string": "Li8 Cr3 Sb1 O12\n1.0\n8.544518 0.000000 0.000000\n0.000000 5.016959 0.000000\n0.000000 0.049635 5.047588\nLi Cr Sb O\n8 3 1 12\ndirect\n0.076626 0.500000 0.000000 Li\n0.246667 0.500000 0.500000 Li\n0.932060 0.500000 0.500000 Li\n0.277668 0.000000 0.500000 Li\n0.579026 0.000000 0.500000 Li\n0.768660 0.500000 0.000000 Li\n0.741129 0.000000 0.000000 Li\n0.440770 0.000000 0.000000 Li\n0.601581 0.500000 0.500000 Cr\n0.428773 0.500000 0.000000 Cr\n0.907527 0.000000 0.500000 Cr\n0.097307 0.000000 0.000000 Sb\n0.258820 0.745942 0.853300 O\n0.927499 0.776604 0.829779 O\n0.581008 0.721687 0.823467 O\n0.435463 0.289504 0.673696 O\n0.083003 0.222186 0.669334 O\n0.750079 0.259201 0.647057 O\n0.750079 0.740799 0.352943 O\n0.083003 0.777814 0.330666 O\n0.435463 0.710496 0.326304 O\n0.581008 0.278313 0.176533 O\n0.927499 0.223396 0.170221 O\n0.258820 0.254058 0.146700 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-Li-O-Sb",
"density": 4.031056921071226,
"density_atomic": 0.11091728273520264,
"volume": 216.37746082633652,
"volume_molar": 5.429398026614935,
"formula_full": "Li8 Cr3 Sb1 O12",
"formula_reduced": "Li8Cr3SbO12",
"formula_anonymous": "AB3C8D12",
"energy": -160.04880329999995,
"energy_per_atom": -6.6687001374999975,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -145.8078033,
"band_gap": 0.4548000000000001,
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"is_magnetic": true,
"total_magnetization": 7.0018615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.352000Z",
"spacegroup": 3
},
{
"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",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.4046059049423887,
"density_atomic": 0.09403259042833387,
"volume": 212.6922156339278,
"volume_molar": 6.404312305518929,
"formula_full": "Li2 Co2 Si4 O12",
"formula_reduced": "LiCo(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -151.08085770000002,
"energy_per_atom": -7.554042885000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -139.5608577,
"band_gap": 0.8715000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.651000Z",
"spacegroup": 15
},
{
"id": "mp-753877",
"created_at": "2022-09-04T14:42:10.374835Z",
"structure_string": "Li2 Fe4 P4 O16\n1.0\n5.254535 0.000000 0.000000\n0.000000 8.299216 0.000000\n0.000000 2.486859 8.195212\nLi Fe P O\n2 4 4 16\ndirect\n0.332094 0.500331 0.282118 Li\n0.667906 0.500331 0.782118 Li\n0.316330 0.122352 0.214802 Fe\n0.829545 0.651384 0.383345 Fe\n0.683670 0.122352 0.714802 Fe\n0.170455 0.651384 0.883345 Fe\n0.672971 0.747325 0.009204 P\n0.811168 0.263539 0.336146 P\n0.327029 0.747325 0.509204 P\n0.188832 0.263539 0.836146 P\n0.400012 0.680944 0.060746 O\n0.656761 0.204761 0.207607 O\n0.816058 0.782874 0.150161 O\n0.098230 0.286809 0.279512 O\n0.696607 0.428428 0.350147 O\n0.797744 0.126657 0.503825 O\n0.193280 0.616459 0.438450 O\n0.339186 0.916088 0.368391 O\n0.599988 0.680944 0.560746 O\n0.343239 0.204761 0.707607 O\n0.183942 0.782874 0.650161 O\n0.901770 0.286809 0.779512 O\n0.303393 0.428428 0.850147 O\n0.202256 0.126657 0.003825 O\n0.806720 0.616459 0.938450 O\n0.660814 0.916088 0.868391 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.867520194521137,
"density_atomic": 0.07275147421292256,
"volume": 357.3810741471094,
"volume_molar": 8.277688974899577,
"formula_full": "Li2 Fe4 P4 O16",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -200.02606559,
"energy_per_atom": -7.693310215,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.035000Z",
"spacegroup": 7
},
{
"id": "mp-753878",
"created_at": "2022-09-04T14:42:53.359854Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n3.688159 0.000013 -0.000794\n0.000026 9.955016 -0.027009\n0.001376 -0.017914 6.850265\nLi Mn O F\n4 4 4 8\ndirect\n0.250027 0.783935 0.445722 Li\n0.250051 0.716622 0.946305 Li\n0.749950 0.283387 0.053655 Li\n0.749967 0.216061 0.554247 Li\n0.250011 0.475644 0.338012 Mn\n0.249988 0.024494 0.838508 Mn\n0.750000 0.975510 0.161553 Mn\n0.750002 0.524369 0.661990 Mn\n0.250002 0.935132 0.090714 O\n0.250002 0.564670 0.591591 O\n0.750011 0.435329 0.408408 O\n0.749980 0.064851 0.909335 O\n0.249971 0.363023 0.114030 F\n0.249968 0.136120 0.615231 F\n0.250026 0.659827 0.215740 F\n0.250024 0.839858 0.715055 F\n0.749996 0.160156 0.284921 F\n0.749974 0.340159 0.784231 F\n0.750012 0.863855 0.384806 F\n0.750037 0.636998 0.885946 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.060158141822,
"density_atomic": 0.07951958188494034,
"volume": 251.51037676403655,
"volume_molar": 7.5731544573683065,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy": -131.99664152,
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"energy_uncorrected": -118.88064152,
"band_gap": 0.259,
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"updated_at": "2021-11-28T01:35:57.418000Z",
"spacegroup": 62
},
{
"id": "mp-753879",
"created_at": "2022-09-04T14:39:31.658694Z",
"structure_string": "Pr8 S8 O4\n1.0\n7.279301 0.000000 0.000000\n0.000000 7.175555 0.000000\n0.000000 1.294550 8.539765\nPr S O\n8 8 4\ndirect\n0.444089 0.247232 0.136050 Pr\n0.055911 0.747232 0.136050 Pr\n0.860685 0.314525 0.420683 Pr\n0.639315 0.814525 0.420683 Pr\n0.360685 0.185475 0.579317 Pr\n0.139315 0.685475 0.579317 Pr\n0.944089 0.252768 0.863950 Pr\n0.555911 0.752768 0.863950 Pr\n0.775114 0.471885 0.078519 S\n0.724886 0.971885 0.078519 S\n0.140256 0.067824 0.321286 S\n0.359744 0.567824 0.321286 S\n0.640256 0.432176 0.678714 S\n0.859744 0.932176 0.678714 S\n0.275114 0.028115 0.921481 S\n0.224886 0.528115 0.921481 S\n0.585003 0.148286 0.381997 O\n0.914997 0.648286 0.381997 O\n0.085003 0.351714 0.618003 O\n0.414997 0.851714 0.618003 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"S",
"O"
],
"chemical_system": "O-Pr-S",
"density": 5.389645678162039,
"density_atomic": 0.044837242998217654,
"volume": 446.0577560666482,
"volume_molar": 13.431112970615496,
"formula_full": "Pr8 S8 O4",
"formula_reduced": "Pr2S2O",
"formula_anonymous": "AB2C2",
"energy": -148.76436632,
"energy_per_atom": -7.4382183159999995,
"energy_above_hull": null,
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"total_magnetization": 2.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.728000Z",
"spacegroup": 14
},
{
"id": "mp-753880",
"created_at": "2022-09-04T14:41:35.283538Z",
"structure_string": "Li3 Mn2 Fe2 O8\n1.0\n2.893964 5.070797 0.000000\n-2.893964 5.070797 0.000000\n0.000000 3.492293 4.780529\nLi Mn Fe O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.751609 0.751609 0.229153 O\n0.242586 0.783595 0.255303 O\n0.761071 0.761071 0.766959 O\n0.783595 0.242586 0.255303 O\n0.216405 0.757414 0.744697 O\n0.238929 0.238929 0.233041 O\n0.757414 0.216405 0.744697 O\n0.248391 0.248391 0.770847 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.383553923209586,
"density_atomic": 0.1069094160165692,
"volume": 140.305695783384,
"volume_molar": 5.632937662915181,
"formula_full": "Li3 Mn2 Fe2 O8",
"formula_reduced": "Li3Mn2(FeO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -108.57889274,
"energy_per_atom": -7.238592849333333,
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"energy_uncorrected": -95.23489274,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:28.514000Z",
"spacegroup": 12
},
{
"id": "mp-753881",
"created_at": "2022-09-04T14:39:22.229821Z",
"structure_string": "Li2 Ag4 F12\n1.0\n4.919885 0.000000 0.000000\n0.000000 4.919885 0.000000\n0.000000 0.000000 10.232381\nLi Ag F\n2 4 12\ndirect\n0.500000 0.000000 0.752204 Li\n0.000000 0.500000 0.247796 Li\n0.500000 0.000000 0.414986 Ag\n0.500000 0.000000 0.083337 Ag\n0.000000 0.500000 0.585014 Ag\n0.000000 0.500000 0.916663 Ag\n0.695796 0.804204 0.920565 F\n0.698383 0.801617 0.581436 F\n0.701234 0.798766 0.247127 F\n0.798766 0.298766 0.752873 F\n0.801617 0.301617 0.418564 F\n0.804204 0.304204 0.079435 F\n0.195796 0.695796 0.079435 F\n0.198383 0.698383 0.418564 F\n0.201234 0.701234 0.752873 F\n0.298766 0.201234 0.247127 F\n0.301617 0.198383 0.581436 F\n0.304204 0.195796 0.920565 F\n",
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"elements": [
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],
"chemical_system": "Ag-F-Li",
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"volume": 247.67752861138365,
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"formula_full": "Li2 Ag4 F12",
"formula_reduced": "LiAg2F6",
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"updated_at": "2021-11-28T01:34:31.125000Z",
"spacegroup": 113
},
{
"id": "mp-753882",
"created_at": "2022-09-04T14:42:19.485514Z",
"structure_string": "Li6 Mn1 V1 P2 C2 O14\n1.0\n0.477684 4.984407 0.000224\n-0.000550 0.000348 6.601329\n8.563596 0.141059 -0.000704\nLi Mn V P C O\n6 1 1 2 2 14\ndirect\n0.794297 0.250005 0.104399 Li\n0.202876 0.749999 0.895910 Li\n0.267295 0.024141 0.274623 Li\n0.267219 0.475741 0.274702 Li\n0.733723 0.523270 0.724863 Li\n0.733706 0.976821 0.724896 Li\n0.218286 0.249978 0.663128 Mn\n0.791947 0.750015 0.327133 V\n0.732621 0.249993 0.409031 P\n0.267057 0.750006 0.589666 P\n0.671231 0.750020 0.037688 C\n0.327075 0.249985 0.964943 C\n0.919814 0.749957 0.067504 O\n0.394502 0.249985 0.107300 O\n0.487696 0.750090 0.159091 O\n0.168769 0.749899 0.425593 O\n0.418113 0.249966 0.425643 O\n0.581607 0.750020 0.569303 O\n0.821562 0.250081 0.575800 O\n0.512806 0.249966 0.844701 O\n0.606161 0.750026 0.895478 O\n0.078568 0.250008 0.938010 O\n0.842740 0.066437 0.307460 O\n0.842595 0.433521 0.307445 O\n0.158807 0.933715 0.692829 O\n0.158927 0.566355 0.692862 O\n",
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"elements": [
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"volume_molar": 6.516171070447377,
"formula_full": "Li6 Mn1 V1 P2 C2 O14",
"formula_reduced": "Li6MnVP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
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"updated_at": "2021-11-28T01:35:47.061000Z",
"spacegroup": 6
},
{
"id": "mp-753883",
"created_at": "2022-09-04T14:39:17.381882Z",
"structure_string": "La4 Bi2 O9\n1.0\n5.848957 0.000000 0.000000\n-0.133020 5.853147 0.000000\n-0.567423 -2.857353 8.764783\nLa Bi O\n4 2 9\ndirect\n0.479866 0.510131 0.001440 La\n0.015531 0.652399 0.294945 La\n0.505320 0.826014 0.638182 La\n0.457530 0.149111 0.283016 La\n0.927874 0.996487 0.017087 Bi\n0.075889 0.243197 0.607407 Bi\n0.740078 0.852264 0.167705 O\n0.233379 0.338126 0.147000 O\n0.802980 0.932638 0.519565 O\n0.728569 0.334462 0.152469 O\n0.273829 0.482851 0.491227 O\n0.218854 0.815826 0.112329 O\n0.267892 0.978778 0.453805 O\n0.682719 0.710896 0.837554 O\n0.318687 0.184156 0.780936 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Bi-La-O",
"density": 6.184685690029986,
"density_atomic": 0.049989895725049194,
"volume": 300.0606379037459,
"volume_molar": 12.046715986611662,
"formula_full": "La4 Bi2 O9",
"formula_reduced": "La4Bi2O9",
"formula_anonymous": "A2B4C9",
"energy": -118.29230984,
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"updated_at": "2021-11-28T01:34:42.256000Z",
"spacegroup": 1
}
]
}