HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12111",
"results": [
{
"id": "mp-771091",
"created_at": "2022-09-04T14:43:44.520200Z",
"structure_string": "Li8 Cr8 O28\n1.0\n6.614059 0.000000 0.000000\n0.000000 6.614059 0.000000\n0.000000 0.000000 12.455464\nLi Cr O\n8 8 28\ndirect\n0.113121 0.647371 0.131770 Li\n0.147371 0.386879 0.881770 Li\n0.352629 0.886879 0.368230 Li\n0.386879 0.147371 0.118230 Li\n0.613121 0.852629 0.618230 Li\n0.647371 0.113121 0.868230 Li\n0.852629 0.613121 0.381770 Li\n0.886879 0.352629 0.631770 Li\n0.093666 0.838383 0.619290 Cr\n0.161617 0.906334 0.880710 Cr\n0.338383 0.406334 0.369290 Cr\n0.406334 0.338383 0.630710 Cr\n0.593666 0.661617 0.130710 Cr\n0.661617 0.593666 0.869290 Cr\n0.838383 0.093666 0.380710 Cr\n0.906334 0.161617 0.119290 Cr\n0.039838 0.950888 0.376131 O\n0.048760 0.349924 0.076335 O\n0.049112 0.960162 0.123869 O\n0.132449 0.708304 0.958256 O\n0.150076 0.548760 0.326335 O\n0.208304 0.367551 0.708256 O\n0.192974 0.807026 0.750000 O\n0.307026 0.307026 0.500000 O\n0.291696 0.867551 0.541744 O\n0.349924 0.048760 0.923665 O\n0.367551 0.208304 0.291744 O\n0.450888 0.460162 0.126131 O\n0.451240 0.849924 0.173665 O\n0.460162 0.450888 0.873869 O\n0.539838 0.549112 0.373869 O\n0.548760 0.150076 0.673665 O\n0.549112 0.539838 0.626131 O\n0.632449 0.791696 0.791744 O\n0.650076 0.951240 0.423665 O\n0.708304 0.132449 0.041744 O\n0.692974 0.692974 0.000000 O\n0.807026 0.192974 0.250000 O\n0.791696 0.632449 0.208256 O\n0.849924 0.451240 0.826335 O\n0.867551 0.291696 0.458256 O\n0.950888 0.039838 0.623869 O\n0.951240 0.650076 0.576335 O\n0.960162 0.049112 0.876131 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.802175582719005,
"density_atomic": 0.08075262269596119,
"volume": 544.8739437932911,
"volume_molar": 7.457517240862563,
"formula_full": "Li8 Cr8 O28",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -311.67797485,
"energy_per_atom": -7.0835903375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.44997485,
"band_gap": 1.804,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.363000Z",
"spacegroup": 92
},
{
"id": "mp-780140",
"created_at": "2022-09-04T14:43:44.833906Z",
"structure_string": "Li10 Co8 O16\n1.0\n2.889363 -5.004524 0.000000\n2.889363 5.004524 0.000000\n0.000000 0.000000 9.537281\nLi Co O\n10 8 16\ndirect\n0.191288 0.808712 0.057483 Li\n0.617424 0.808712 0.057483 Li\n0.333333 0.666667 0.277615 Li\n0.000000 0.000000 0.480115 Li\n0.191288 0.382576 0.057483 Li\n0.808712 0.617424 0.557483 Li\n0.382576 0.191288 0.557483 Li\n0.666667 0.333333 0.777615 Li\n0.808712 0.191288 0.557483 Li\n0.000000 0.000000 0.980115 Li\n0.333333 0.666667 0.527655 Co\n0.666667 0.333333 0.027655 Co\n0.659630 0.829815 0.786131 Co\n0.170185 0.340370 0.786131 Co\n0.829815 0.659630 0.286131 Co\n0.829815 0.170185 0.286131 Co\n0.170185 0.829815 0.786131 Co\n0.340370 0.170185 0.286131 Co\n0.158696 0.841304 0.399561 O\n0.493048 0.986097 0.671847 O\n0.013903 0.506952 0.671847 O\n0.682609 0.841304 0.399561 O\n0.333333 0.666667 0.894872 O\n0.493048 0.506952 0.671847 O\n0.841304 0.682609 0.899561 O\n0.158696 0.317391 0.399561 O\n0.506952 0.493048 0.171847 O\n0.666667 0.333333 0.394872 O\n0.000000 0.000000 0.179407 O\n0.986097 0.493048 0.171847 O\n0.000000 0.000000 0.679407 O\n0.317391 0.158696 0.899561 O\n0.506952 0.013903 0.171847 O\n0.841304 0.158696 0.899561 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.797499245681211,
"density_atomic": 0.12327058567767017,
"volume": 275.8160011416164,
"volume_molar": 4.885302302162161,
"formula_full": "Li10 Co8 O16",
"formula_reduced": "Li5(CoO2)4",
"formula_anonymous": "A4B5C8",
"energy": -211.42225532,
"energy_per_atom": -6.218301627058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.32625532,
"band_gap": 0.2353,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.487000Z",
"spacegroup": 186
},
{
"id": "mp-1642624",
"created_at": "2022-09-04T14:43:44.847144Z",
"structure_string": "Li14 Mn10 O24\n1.0\n4.819974 -0.134995 4.954345\n-3.484321 7.405858 3.137211\n-1.665422 -7.475599 3.980142\nLi Mn O\n14 10 24\ndirect\n0.246691 0.251870 0.248907 Li\n0.753298 0.748125 0.751083 Li\n0.358166 0.865992 0.712060 Li\n0.879486 0.382354 0.212286 Li\n0.120486 0.617695 0.787686 Li\n0.641852 0.134011 0.287949 Li\n0.629745 0.118979 0.957386 Li\n0.130906 0.607352 0.448979 Li\n0.869103 0.392612 0.550933 Li\n0.370216 0.881058 0.042609 Li\n0.643344 0.131555 0.626945 Li\n0.126826 0.614302 0.118126 Li\n0.873101 0.385696 0.881790 Li\n0.356681 0.868489 0.373063 Li\n0.500213 0.500127 0.500148 Mn\n0.999981 0.999773 0.999838 Mn\n0.750951 0.748371 0.418968 Mn\n0.243240 0.250714 0.922445 Mn\n0.756754 0.749118 0.077280 Mn\n0.249076 0.251594 0.581511 Mn\n0.991931 0.996615 0.667316 Mn\n0.490792 0.495774 0.167331 Mn\n0.509142 0.504437 0.832701 Mn\n0.008223 0.003541 0.332544 Mn\n0.556658 0.330600 0.240508 O\n0.056020 0.833324 0.738751 O\n0.944034 0.166532 0.261226 O\n0.443256 0.669523 0.759551 O\n0.277625 0.062515 0.975295 O\n0.778251 0.562915 0.477453 O\n0.221666 0.437068 0.522639 O\n0.722374 0.937470 0.024593 O\n0.809888 0.581786 0.156747 O\n0.274205 0.070659 0.655441 O\n0.725806 0.929250 0.344604 O\n0.190062 0.418273 0.843226 O\n0.558393 0.325734 0.900782 O\n0.062374 0.832472 0.408068 O\n0.937646 0.167462 0.592102 O\n0.441562 0.674339 0.099091 O\n0.564503 0.328297 0.565932 O\n0.071024 0.836398 0.073464 O\n0.928942 0.163641 0.926578 O\n0.435500 0.671608 0.434068 O\n0.816222 0.572351 0.825903 O\n0.279324 0.065374 0.327804 O\n0.720664 0.934633 0.672350 O\n0.183796 0.427624 0.173942 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8532761098840114,
"density_atomic": 0.10808300115910316,
"volume": 444.10313819230265,
"volume_molar": 5.571774187816205,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.71456495,
"energy_per_atom": -7.077386769791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.54656495,
"band_gap": 0.8197999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0009545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.100000Z",
"spacegroup": 2
},
{
"id": "mp-1217670",
"created_at": "2022-09-04T14:44:05.119181Z",
"structure_string": "Tb2 Zn1 Ag1\n1.0\n3.624873 0.000000 0.000000\n0.000000 3.624873 0.000000\n0.000000 0.000000 7.244624\nTb Zn Ag\n2 1 1\ndirect\n0.500000 0.500000 0.258981 Tb\n0.500000 0.500000 0.741019 Tb\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Zn",
"Ag"
],
"chemical_system": "Ag-Tb-Zn",
"density": 8.56726622599075,
"density_atomic": 0.042020242107312415,
"volume": 95.19221687930053,
"volume_molar": 14.331523232589893,
"formula_full": "Tb2 Zn1 Ag1",
"formula_reduced": "Tb2ZnAg",
"formula_anonymous": "ABC2",
"energy": -14.72392792,
"energy_per_atom": -3.68098198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.72392792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.795000Z",
"spacegroup": 123
},
{
"id": "mp-1370081",
"created_at": "2022-09-04T14:43:44.437976Z",
"structure_string": "Li8 Cr6 Ni2 O16\n1.0\n5.126377 0.000000 0.000000\n-1.713147 5.636132 0.000000\n-0.840617 -3.308919 10.058703\nLi Cr Ni O\n8 6 2 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.000606 0.868534 0.754247 Li\n0.999394 0.131466 0.245753 Li\n0.000447 0.750100 0.500009 Li\n0.000000 0.000000 0.000000 Li\n0.003991 0.380927 0.750809 Li\n0.996009 0.619073 0.249191 Li\n0.999553 0.249900 0.499991 Li\n0.501039 0.939250 0.373821 Cr\n0.500985 0.190156 0.877566 Cr\n0.500485 0.563136 0.626750 Cr\n0.499015 0.809844 0.122434 Cr\n0.499515 0.436864 0.373250 Cr\n0.498961 0.060750 0.626179 Cr\n0.499154 0.687712 0.874821 Ni\n0.500846 0.312288 0.125179 Ni\n0.275717 0.098442 0.439337 O\n0.730290 0.277374 0.315605 O\n0.277308 0.346868 0.935697 O\n0.732763 0.521200 0.807903 O\n0.724283 0.901558 0.560663 O\n0.269710 0.722626 0.684395 O\n0.279334 0.970561 0.189223 O\n0.732951 0.145673 0.056489 O\n0.278900 0.599048 0.439969 O\n0.724348 0.776673 0.308917 O\n0.267049 0.854327 0.943511 O\n0.720666 0.029439 0.810777 O\n0.275652 0.223327 0.691083 O\n0.267237 0.478800 0.192097 O\n0.721100 0.400952 0.560031 O\n0.722692 0.653132 0.064303 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.233156662090392,
"density_atomic": 0.11010734629809966,
"volume": 290.6254766449883,
"volume_molar": 5.469336027494413,
"formula_full": "Li8 Cr6 Ni2 O16",
"formula_reduced": "Li4Cr3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -202.79602257,
"energy_per_atom": -6.3373757053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.72802257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2556193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.911000Z",
"spacegroup": 2
},
{
"id": "mp-1247249",
"created_at": "2022-09-04T14:43:44.614196Z",
"structure_string": "Dy3 Mg2 Cr1 S8\n1.0\n6.746261 0.000387 3.895373\n2.248432 6.233596 3.896528\n-0.000289 0.001246 7.791249\nDy Mg Cr S\n3 2 1 8\ndirect\n0.499941 0.500052 0.499995 Dy\n0.499916 0.500000 0.000010 Dy\n0.999987 0.499990 0.499979 Dy\n0.875067 0.874571 0.875210 Mg\n0.124830 0.125472 0.124832 Mg\n0.500484 0.999756 0.499953 Cr\n0.728911 0.771291 0.728792 S\n0.270996 0.228877 0.729124 S\n0.254295 0.737199 0.254105 S\n0.728991 0.228797 0.271207 S\n0.745603 0.262852 0.745875 S\n0.270972 0.771245 0.728781 S\n0.271058 0.228723 0.271271 S\n0.728955 0.771170 0.270867 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Dy",
"Mg",
"Cr",
"S"
],
"chemical_system": "Cr-Dy-Mg-S",
"density": 4.280882964555933,
"density_atomic": 0.042731466287830026,
"volume": 327.62741876674653,
"volume_molar": 14.092988804634379,
"formula_full": "Dy3 Mg2 Cr1 S8",
"formula_reduced": "Dy3Mg2CrS8",
"formula_anonymous": "AB2C3D8",
"energy": -86.04129298,
"energy_per_atom": -6.145806641428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.01729298,
"band_gap": 1.0738,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.239000Z",
"spacegroup": 166
},
{
"id": "mp-1215534",
"created_at": "2022-09-04T14:43:44.748090Z",
"structure_string": "Zr2 Nb1 Mo1 C4\n1.0\n10.548797 -1.621570 0.000000\n10.548797 1.621570 0.000000\n10.299528 0.000000 2.797558\nZr Nb Mo C\n2 1 1 4\ndirect\n0.873581 0.873581 0.873581 Zr\n0.627933 0.627933 0.627933 Zr\n0.121276 0.121276 0.121276 Nb\n0.377123 0.377123 0.377123 Mo\n0.250707 0.250707 0.250707 C\n0.495687 0.495687 0.495687 C\n0.005410 0.005410 0.005410 C\n0.748283 0.748283 0.748283 C\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zr",
"Nb",
"Mo",
"C"
],
"chemical_system": "C-Mo-Nb-Zr",
"density": 7.275531693038346,
"density_atomic": 0.08358767705636655,
"volume": 95.7078875945467,
"volume_molar": 7.2045796367077255,
"formula_full": "Zr2 Nb1 Mo1 C4",
"formula_reduced": "Zr2NbMoC4",
"formula_anonymous": "ABC2D4",
"energy": -78.71614532,
"energy_per_atom": -9.839518165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.71614532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.435000Z",
"spacegroup": 160
},
{
"id": "mp-1233248",
"created_at": "2022-09-04T14:43:44.857722Z",
"structure_string": "Ca1 Al4 Tl4 O12\n1.0\n5.941778 0.113355 -0.308226\n0.142971 5.721276 -0.424315\n-0.515791 -0.633470 8.914248\nCa Al Tl O\n1 4 4 12\ndirect\n0.329584 0.397057 0.397273 Ca\n0.914134 0.465551 0.993822 Al\n0.839411 0.502843 0.606500 Al\n0.667852 0.961536 0.923530 Al\n0.624673 0.975582 0.536856 Al\n0.108681 0.012909 0.712946 Tl\n0.398152 0.490392 0.777880 Tl\n0.381665 0.782856 0.152591 Tl\n0.929775 0.054088 0.252107 Tl\n0.145144 0.521694 0.174152 O\n0.374077 0.147290 0.591855 O\n0.151282 0.340497 0.886676 O\n0.371466 0.877361 0.906214 O\n0.117247 0.616054 0.599516 O\n0.548334 0.031176 0.325532 O\n0.753515 0.938392 0.739030 O\n0.745796 0.234411 0.031422 O\n0.850774 0.191245 0.532939 O\n0.766396 0.751005 0.050961 O\n0.624953 0.649823 0.492061 O\n0.757089 0.483239 0.791138 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Ca-O-Tl",
"density": 6.397751015514427,
"density_atomic": 0.06989807545178557,
"volume": 300.437456457373,
"volume_molar": 8.61560310648891,
"formula_full": "Ca1 Al4 Tl4 O12",
"formula_reduced": "CaAl4Tl4O12",
"formula_anonymous": "AB4C4D12",
"energy": -133.50708263,
"energy_per_atom": -6.357480125238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.26308263,
"band_gap": 0.8502999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.319000Z",
"spacegroup": 1
},
{
"id": "mp-1101816",
"created_at": "2022-09-04T14:43:44.907004Z",
"structure_string": "Lu8 Au4\n1.0\n4.846757 0.000000 0.000000\n0.000000 7.025083 0.000000\n0.000000 0.000000 8.790398\nLu Au\n8 4\ndirect\n0.250000 0.850150 0.925621 Lu\n0.250000 0.350150 0.574379 Lu\n0.750000 0.149850 0.074379 Lu\n0.750000 0.649850 0.425621 Lu\n0.250000 0.481345 0.178702 Lu\n0.250000 0.981345 0.321298 Lu\n0.750000 0.518655 0.821298 Lu\n0.750000 0.018655 0.678702 Lu\n0.250000 0.254912 0.895514 Au\n0.250000 0.754912 0.604486 Au\n0.750000 0.745088 0.104486 Au\n0.750000 0.245088 0.395514 Au\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Lu",
"Au"
],
"chemical_system": "Au-Lu",
"density": 12.136856557624037,
"density_atomic": 0.04009313360169458,
"volume": 299.30312055959644,
"volume_molar": 15.020379349309499,
"formula_full": "Lu8 Au4",
"formula_reduced": "Lu2Au",
"formula_anonymous": "AB2",
"energy": -57.37707222,
"energy_per_atom": -4.781422685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.37707222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00169,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.071000Z",
"spacegroup": 62
},
{
"id": "mp-1206121",
"created_at": "2022-09-04T14:43:45.459517Z",
"structure_string": "Dy1 Ru3 C1\n1.0\n4.161214 0.000000 0.000000\n0.000000 4.161214 0.000000\n0.000000 0.000000 4.161214\nDy Ru C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Dy\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Dy",
"Ru",
"C"
],
"chemical_system": "C-Dy-Ru",
"density": 11.009383612019201,
"density_atomic": 0.06939207136652101,
"volume": 72.05434138996327,
"volume_molar": 8.678427724389058,
"formula_full": "Dy1 Ru3 C1",
"formula_reduced": "DyRu3C",
"formula_anonymous": "ABC3",
"energy": -42.73392705,
"energy_per_atom": -8.54678541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.73392705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.321000Z",
"spacegroup": 221
},
{
"id": "mp-32523",
"created_at": "2022-09-04T14:43:45.615194Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n7.177977 4.720815 0.000000\n-7.177977 4.720815 0.000000\n0.000000 1.947927 7.573425\nLi V P O\n2 2 8 24\ndirect\n0.502753 0.181157 0.232914 Li\n0.181157 0.502753 0.732914 Li\n0.868810 0.123739 0.762407 V\n0.123739 0.868810 0.262407 V\n0.954389 0.795504 0.687450 P\n0.762097 0.419455 0.850737 P\n0.582756 0.229854 0.612255 P\n0.795504 0.954389 0.187450 P\n0.210748 0.057155 0.840388 P\n0.057155 0.210748 0.340388 P\n0.229854 0.582756 0.112255 P\n0.419455 0.762097 0.350737 P\n0.380419 0.171830 0.696742 O\n0.912418 0.366519 0.812195 O\n0.746345 0.006644 0.018725 O\n0.847047 0.625076 0.838117 O\n0.641401 0.099202 0.699644 O\n0.902796 0.852291 0.186102 O\n0.852291 0.902796 0.686102 O\n0.672330 0.407977 0.680523 O\n0.631930 0.333808 0.017224 O\n0.602150 0.268483 0.418823 O\n0.884848 0.126148 0.263650 O\n0.625076 0.847047 0.338117 O\n0.255376 0.006800 0.012712 O\n0.407977 0.672330 0.180523 O\n0.333808 0.631930 0.517224 O\n0.155258 0.097950 0.337451 O\n0.006644 0.746345 0.518725 O\n0.097950 0.155258 0.837451 O\n0.366519 0.912418 0.312195 O\n0.171830 0.380419 0.196742 O\n0.006800 0.255376 0.512712 O\n0.099202 0.641401 0.199644 O\n0.126148 0.884848 0.763650 O\n0.268483 0.602150 0.918823 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.418480385236695,
"density_atomic": 0.07013925234756613,
"volume": 513.2646670028158,
"volume_molar": 8.585977977293012,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.72214844,
"energy_per_atom": -7.770059678888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.83414844,
"band_gap": 2.2173000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.704000Z",
"spacegroup": 9
},
{
"id": "mp-754895",
"created_at": "2022-09-04T14:43:45.871750Z",
"structure_string": "Li2 V2 F8\n1.0\n4.759134 0.000000 0.000000\n0.000000 5.620151 0.000000\n0.000000 2.300215 5.215068\nLi V F\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.708197 0.858182 0.844287 F\n0.791803 0.858182 0.344287 F\n0.314025 0.668925 0.639580 F\n0.185975 0.668925 0.139580 F\n0.814025 0.331075 0.860420 F\n0.685975 0.331075 0.360420 F\n0.208197 0.141818 0.655713 F\n0.291803 0.141818 0.155713 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.1874713800130783,
"density_atomic": 0.0860290947686243,
"volume": 139.48769346317152,
"volume_molar": 7.0001210360245905,
"formula_full": "Li2 V2 F8",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -75.85903367,
"energy_per_atom": -6.321586139166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.76303367,
"band_gap": 2.4354,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.548000Z",
"spacegroup": 14
}
]
}