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=-formation_energy_per_atom&page=12171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12169",
"results": [
{
"id": "mp-1212508",
"created_at": "2022-09-04T14:40:35.697691Z",
"structure_string": "Mg10 Mn6\n1.0\n4.407701 -0.017740 -1.564757\n0.014943 6.027909 -0.034775\n-0.862311 0.030822 11.587804\nMg Mn\n10 6\ndirect\n0.545026 0.246326 0.877950 Mg\n0.036442 0.277448 0.371590 Mg\n0.295992 0.492635 0.623454 Mg\n0.300468 0.997344 0.630192 Mg\n0.892231 0.727634 0.719715 Mg\n0.773473 0.517233 0.113825 Mg\n0.373819 0.744538 0.214079 Mg\n0.126082 0.981397 0.958583 Mg\n0.359939 0.239337 0.198928 Mg\n0.626619 0.010471 0.460070 Mg\n0.882165 0.257702 0.711581 Mn\n0.550284 0.741977 0.881604 Mn\n0.030224 0.774890 0.367112 Mn\n0.785272 0.983273 0.123410 Mn\n0.116149 0.490852 0.951154 Mn\n0.637814 0.516944 0.468753 Mn\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 3.172471772759093,
"density_atomic": 0.05337746537310533,
"volume": 299.7519625212802,
"volume_molar": 11.282178196183711,
"formula_full": "Mg10 Mn6",
"formula_reduced": "Mg5Mn3",
"formula_anonymous": "A3B5",
"energy": -66.67413685,
"energy_per_atom": -4.167133553125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.67413685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.476413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.867000Z",
"spacegroup": 1
},
{
"id": "mp-30005",
"created_at": "2022-09-04T14:40:35.615863Z",
"structure_string": "Rb12 Br8 O2\n1.0\n6.787923 -6.680538 0.000000\n6.787923 6.680538 0.000000\n0.213072 0.000000 9.521559\nRb Br O\n12 8 2\ndirect\n0.057673 0.929896 0.725062 Rb\n0.929896 0.725062 0.057673 Rb\n0.725062 0.057673 0.929896 Rb\n0.570104 0.442327 0.774938 Rb\n0.774938 0.570104 0.442327 Rb\n0.442327 0.774938 0.570104 Rb\n0.070104 0.274938 0.942327 Rb\n0.942327 0.070104 0.274938 Rb\n0.274938 0.942327 0.070104 Rb\n0.429896 0.557673 0.225062 Rb\n0.225062 0.429896 0.557673 Rb\n0.557673 0.225062 0.429896 Rb\n0.750000 0.750000 0.750000 Br\n0.250000 0.250000 0.250000 Br\n0.750000 0.379021 0.120979 Br\n0.120979 0.750000 0.379021 Br\n0.379021 0.120979 0.750000 Br\n0.250000 0.620979 0.879021 Br\n0.879021 0.250000 0.620979 Br\n0.620979 0.879021 0.250000 Br\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Br",
"O"
],
"chemical_system": "Br-O-Rb",
"density": 3.2629071275943464,
"density_atomic": 0.025476295431175706,
"volume": 863.5478442865867,
"volume_molar": 23.63821214221994,
"formula_full": "Rb12 Br8 O2",
"formula_reduced": "Rb6Br4O",
"formula_anonymous": "AB4C6",
"energy": -74.48888026,
"energy_per_atom": -3.3858581936363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.84288026,
"band_gap": 1.5308000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.707000Z",
"spacegroup": 167
},
{
"id": "mp-767597",
"created_at": "2022-09-04T14:40:35.629869Z",
"structure_string": "Li4 Mn4 F20\n1.0\n5.663969 0.000000 0.000000\n0.000000 7.880907 0.000000\n0.000000 0.000000 8.221964\nLi Mn F\n4 4 20\ndirect\n0.762366 0.774562 0.153950 Li\n0.237634 0.274562 0.346050 Li\n0.262366 0.725438 0.846050 Li\n0.737634 0.225438 0.653950 Li\n0.980677 0.401070 0.996331 Mn\n0.019323 0.901070 0.503669 Mn\n0.480677 0.098930 0.003669 Mn\n0.519323 0.598930 0.496331 Mn\n0.750689 0.020276 0.516055 F\n0.828529 0.602408 0.996204 F\n0.834637 0.698087 0.505093 F\n0.956748 0.374294 0.776351 F\n0.995119 0.387940 0.217329 F\n0.004881 0.887940 0.282671 F\n0.043252 0.874294 0.723649 F\n0.165363 0.198087 0.994907 F\n0.171471 0.102408 0.503796 F\n0.249311 0.520276 0.983945 F\n0.250689 0.479724 0.483945 F\n0.328529 0.897592 0.003796 F\n0.334637 0.801913 0.494907 F\n0.456748 0.125706 0.223649 F\n0.495119 0.112060 0.782671 F\n0.504881 0.612060 0.717329 F\n0.543252 0.625706 0.276351 F\n0.665363 0.301913 0.005093 F\n0.671471 0.397592 0.496204 F\n0.749311 0.979724 0.016055 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.8390907945268875,
"density_atomic": 0.07629312254526512,
"volume": 367.00555785205216,
"volume_molar": 7.893425461026362,
"formula_full": "Li4 Mn4 F20",
"formula_reduced": "LiMnF5",
"formula_anonymous": "ABC5",
"energy": -157.46526402,
"energy_per_atom": -5.623759429285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.55326402,
"band_gap": 1.5698,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0013889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.374000Z",
"spacegroup": 19
},
{
"id": "mp-1175006",
"created_at": "2022-09-04T14:40:35.631871Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.440940 4.892809 0.000000\n-1.440940 4.892809 0.000000\n0.000000 2.159499 15.514160\nLi Mn Co O\n7 2 3 12\ndirect\n0.249196 0.249196 0.084463 Li\n0.746885 0.746885 0.259700 Li\n0.235315 0.235315 0.428004 Li\n0.757082 0.757082 0.576178 Li\n0.255820 0.255820 0.748602 Li\n0.754087 0.754087 0.903604 Li\n0.500200 0.500200 0.502875 Li\n0.002745 0.002745 0.995747 Mn\n0.497763 0.497763 0.169904 Mn\n0.987168 0.987168 0.352890 Co\n0.008680 0.008680 0.654438 Co\n0.502199 0.502199 0.826818 Co\n0.387846 0.387846 0.959161 O\n0.885481 0.885481 0.130748 O\n0.395874 0.395874 0.281899 O\n0.875993 0.875993 0.452429 O\n0.386812 0.386812 0.632787 O\n0.885041 0.885041 0.794475 O\n0.114185 0.114185 0.198563 O\n0.615843 0.615843 0.371102 O\n0.119999 0.119999 0.552931 O\n0.607178 0.607178 0.707741 O\n0.121236 0.121236 0.869555 O\n0.607374 0.607374 0.045384 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.002282812728183,
"density_atomic": 0.1097106580504963,
"volume": 218.75723313001703,
"volume_molar": 5.489111875737908,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.41962682,
"energy_per_atom": -6.517484450833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.92562682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9989589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.686000Z",
"spacegroup": 8
},
{
"id": "mp-863751",
"created_at": "2022-09-04T14:40:35.633461Z",
"structure_string": "Pr6 Si2 Ag2 S14\n1.0\n5.188600 -8.986918 0.000000\n5.188600 8.986918 0.000000\n0.000000 0.000000 5.809168\nPr Si Ag S\n6 2 2 14\ndirect\n0.125447 0.359993 0.246764 Pr\n0.874553 0.640007 0.746764 Pr\n0.640007 0.765454 0.246764 Pr\n0.234546 0.874553 0.246764 Pr\n0.765454 0.125447 0.746764 Pr\n0.359993 0.234546 0.746764 Pr\n0.333333 0.666667 0.660922 Si\n0.666667 0.333333 0.160922 Si\n0.000000 0.000000 0.309972 Ag\n0.000000 0.000000 0.809972 Ag\n0.333333 0.666667 0.025628 S\n0.666667 0.333333 0.525628 S\n0.410034 0.525959 0.517016 S\n0.589966 0.474041 0.017016 S\n0.474041 0.884076 0.517016 S\n0.115924 0.589966 0.517016 S\n0.884076 0.410034 0.017016 S\n0.525959 0.115924 0.017016 S\n0.092583 0.268157 0.762734 S\n0.907417 0.731843 0.262734 S\n0.731843 0.824426 0.762734 S\n0.175574 0.907417 0.762734 S\n0.824426 0.092583 0.262734 S\n0.268157 0.175574 0.262734 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Si",
"Ag",
"S"
],
"chemical_system": "Ag-Pr-S-Si",
"density": 4.800748632972462,
"density_atomic": 0.04430026654822906,
"volume": 541.7574626525452,
"volume_molar": 13.593915407808627,
"formula_full": "Pr6 Si2 Ag2 S14",
"formula_reduced": "Pr3SiAgS7",
"formula_anonymous": "ABC3D7",
"energy": -146.29567449,
"energy_per_atom": -6.09565310375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.25367449,
"band_gap": 1.8048999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029445,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.765000Z",
"spacegroup": 173
},
{
"id": "mp-1044215",
"created_at": "2022-09-04T14:40:35.636883Z",
"structure_string": "Zn1 Cr4 O8\n1.0\n4.984833 -0.220967 3.411289\n1.681963 4.697700 3.411289\n-0.329064 -0.220967 6.031349\nZn Cr O\n1 4 8\ndirect\n0.500000 0.500001 0.499999 Zn\n0.500001 0.999999 0.500001 Cr\n0.999999 0.500000 0.500001 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.758400 0.274622 0.758400 O\n0.241599 0.241600 0.725378 O\n0.241599 0.725379 0.241599 O\n0.725377 0.241600 0.241600 O\n0.271548 0.271549 0.271548 O\n0.728452 0.728452 0.728452 O\n0.274623 0.758401 0.758400 O\n0.758401 0.758401 0.274622 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 4.399765657244463,
"density_atomic": 0.08581412262462232,
"volume": 151.49021632332065,
"volume_molar": 7.017656972783744,
"formula_full": "Zn1 Cr4 O8",
"formula_reduced": "ZnCr4O8",
"formula_anonymous": "AB4C8",
"energy": -105.50395122999998,
"energy_per_atom": -8.115688556153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.01195123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.568000Z",
"spacegroup": 166
},
{
"id": "mp-560219",
"created_at": "2022-09-04T14:40:35.652916Z",
"structure_string": "K16 Sb8 N12 O36 F28\n1.0\n8.756563 0.000000 0.000000\n0.000000 9.126692 0.000000\n0.000000 0.000000 20.290974\nK Sb N O F\n16 8 12 36 28\ndirect\n0.676679 0.664682 0.996624 K\n0.812446 0.168834 0.678500 K\n0.823321 0.835318 0.496624 K\n0.176679 0.835318 0.003376 K\n0.323321 0.664682 0.503376 K\n0.312446 0.331166 0.321500 K\n0.823321 0.164682 0.996624 K\n0.312446 0.668834 0.821500 K\n0.812446 0.831166 0.178500 K\n0.187554 0.168834 0.821500 K\n0.187554 0.831166 0.321500 K\n0.687554 0.668834 0.678500 K\n0.687554 0.331166 0.178500 K\n0.176679 0.164682 0.503376 K\n0.323321 0.335318 0.003376 K\n0.676679 0.335318 0.496624 K\n0.386661 0.379817 0.653649 Sb\n0.113339 0.879817 0.653649 Sb\n0.613339 0.379817 0.846351 Sb\n0.613339 0.620183 0.346351 Sb\n0.386661 0.620183 0.153649 Sb\n0.886661 0.120183 0.346351 Sb\n0.886661 0.879817 0.846351 Sb\n0.113339 0.120183 0.153649 Sb\n0.470153 0.986085 0.917549 N\n0.470153 0.013915 0.417549 N\n0.970153 0.513915 0.082451 N\n0.000000 0.509908 0.750000 N\n0.029847 0.513915 0.417549 N\n0.500000 0.990092 0.250000 N\n0.029847 0.486085 0.917549 N\n0.529847 0.013915 0.082451 N\n0.500000 0.009908 0.750000 N\n0.529847 0.986085 0.582451 N\n0.970153 0.486085 0.582451 N\n0.000000 0.490092 0.250000 N\n0.034771 0.651831 0.424759 O\n0.378433 0.941445 0.763966 O\n0.088482 0.546555 0.606519 O\n0.000000 0.649535 0.750000 O\n0.588482 0.046555 0.893481 O\n0.534771 0.151831 0.075241 O\n0.878433 0.441445 0.736034 O\n0.356082 0.063420 0.934470 O\n0.856082 0.563420 0.565530 O\n0.911518 0.453445 0.393481 O\n0.965229 0.348169 0.575241 O\n0.121567 0.558555 0.263966 O\n0.088482 0.453445 0.106519 O\n0.643918 0.063420 0.565530 O\n0.143918 0.563420 0.934470 O\n0.121567 0.441445 0.763966 O\n0.965229 0.651831 0.075241 O\n0.534771 0.848169 0.575241 O\n0.378433 0.058555 0.263966 O\n0.621567 0.058555 0.236034 O\n0.878433 0.558555 0.236034 O\n0.911518 0.546555 0.893481 O\n0.465229 0.151831 0.424759 O\n0.500000 0.850465 0.250000 O\n0.856082 0.436580 0.065530 O\n0.411518 0.953445 0.106519 O\n0.034771 0.348169 0.924759 O\n0.643918 0.936580 0.065530 O\n0.500000 0.149535 0.750000 O\n0.588482 0.953445 0.393481 O\n0.356082 0.936580 0.434470 O\n0.621567 0.941445 0.736034 O\n0.143918 0.436580 0.434470 O\n0.000000 0.350465 0.250000 O\n0.465229 0.848169 0.924759 O\n0.411518 0.046555 0.606519 O\n0.896197 0.094424 0.857132 F\n0.373332 0.377027 0.553742 F\n0.373332 0.622973 0.053742 F\n0.896197 0.905576 0.357132 F\n0.000000 0.041199 0.250000 F\n0.392474 0.629921 0.365758 F\n0.873332 0.877027 0.946258 F\n0.000000 0.958801 0.750000 F\n0.107526 0.129921 0.365758 F\n0.626668 0.622973 0.446258 F\n0.396197 0.594424 0.642868 F\n0.626668 0.377027 0.946258 F\n0.603803 0.594424 0.857132 F\n0.892474 0.129921 0.134242 F\n0.392474 0.370079 0.865758 F\n0.873332 0.122973 0.446258 F\n0.396197 0.405576 0.142868 F\n0.107526 0.870079 0.865758 F\n0.607526 0.370079 0.634242 F\n0.892474 0.870079 0.634242 F\n0.103803 0.094424 0.642868 F\n0.607526 0.629921 0.134242 F\n0.126668 0.122973 0.053742 F\n0.103803 0.905576 0.142868 F\n0.500000 0.458801 0.750000 F\n0.500000 0.541199 0.250000 F\n0.603803 0.405576 0.357132 F\n0.126668 0.877027 0.553742 F\n",
"nsites": 100,
"nelements": 5,
"elements": [
"K",
"Sb",
"N",
"O",
"F"
],
"chemical_system": "F-K-N-O-Sb",
"density": 2.9446773030238123,
"density_atomic": 0.06166660429915605,
"volume": 1621.6232616746918,
"volume_molar": 9.765643541495308,
"formula_full": "K16 Sb8 N12 O36 F28",
"formula_reduced": "K4Sb2N3O9F7",
"formula_anonymous": "A2B3C4D7E9",
"energy": -580.03350304,
"energy_per_atom": -5.8003350304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.36550304,
"band_gap": 2.9897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.314000Z",
"spacegroup": 60
},
{
"id": "mp-780854",
"created_at": "2022-09-04T14:40:35.669375Z",
"structure_string": "Fe8 O14 F2\n1.0\n4.642435 0.000000 0.000000\n0.000000 6.004700 0.000000\n0.000000 2.984938 9.267037\nFe O F\n8 14 2\ndirect\n0.518452 0.321199 0.620434 Fe\n0.473696 0.068575 0.117626 Fe\n0.498296 0.558989 0.129551 Fe\n0.512154 0.808764 0.618421 Fe\n0.973696 0.931425 0.882374 Fe\n0.018452 0.678801 0.379566 Fe\n0.998296 0.441011 0.870449 Fe\n0.012154 0.191236 0.381579 Fe\n0.213423 0.383809 0.478194 O\n0.197606 0.891276 0.469698 O\n0.175245 0.141275 0.965568 O\n0.179380 0.639982 0.970297 O\n0.305594 0.263833 0.221062 O\n0.317528 0.515922 0.717901 O\n0.303886 0.765995 0.222600 O\n0.679380 0.360018 0.029703 O\n0.675245 0.858725 0.034432 O\n0.713423 0.616191 0.521806 O\n0.697606 0.108724 0.530302 O\n0.805594 0.736167 0.778938 O\n0.817528 0.484078 0.282099 O\n0.803886 0.234005 0.777400 O\n0.304739 0.010669 0.724165 F\n0.804739 0.989331 0.275835 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.555784257151351,
"density_atomic": 0.09290374016109065,
"volume": 258.3319030900709,
"volume_molar": 6.4821295133628585,
"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
"energy": -175.85626379,
"energy_per_atom": -7.327344324583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.26626379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.1170576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.950000Z",
"spacegroup": 4
},
{
"id": "mp-1200149",
"created_at": "2022-09-04T14:40:35.620808Z",
"structure_string": "Li4 Fe8 P16 O56\n1.0\n8.249739 0.000000 0.000000\n0.000000 9.156966 0.000000\n0.000000 0.000000 13.398750\nLi Fe P O\n4 8 16 56\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.353779 0.982968 0.096455 Fe\n0.146221 0.982968 0.403545 Fe\n0.646221 0.517032 0.596455 Fe\n0.853779 0.517032 0.903545 Fe\n0.646221 0.017032 0.903545 Fe\n0.853779 0.017032 0.596455 Fe\n0.353779 0.482968 0.403545 Fe\n0.146221 0.482968 0.096455 Fe\n0.050737 0.176585 0.200879 P\n0.449263 0.176585 0.299121 P\n0.949263 0.323415 0.700879 P\n0.550737 0.323415 0.799121 P\n0.949263 0.823415 0.799121 P\n0.550737 0.823415 0.700879 P\n0.050737 0.676585 0.299121 P\n0.449263 0.676585 0.200879 P\n0.708113 0.769639 0.066802 P\n0.791887 0.769639 0.433198 P\n0.291887 0.730361 0.566802 P\n0.208113 0.730361 0.933198 P\n0.291887 0.230361 0.933198 P\n0.208113 0.230361 0.566802 P\n0.708113 0.269639 0.433198 P\n0.791887 0.269639 0.066802 P\n0.129169 0.068002 0.127429 O\n0.370831 0.068002 0.372571 O\n0.870831 0.431998 0.627429 O\n0.629169 0.431998 0.872571 O\n0.870831 0.931998 0.872571 O\n0.629169 0.931998 0.627429 O\n0.129169 0.568002 0.372571 O\n0.370831 0.568002 0.127429 O\n0.864253 0.199659 0.168065 O\n0.635747 0.199659 0.331935 O\n0.135747 0.300341 0.668065 O\n0.364253 0.300341 0.831935 O\n0.135747 0.800341 0.831935 O\n0.364253 0.800341 0.668065 O\n0.864253 0.699659 0.331935 O\n0.635747 0.699659 0.168065 O\n0.044477 0.120102 0.307689 O\n0.455523 0.120102 0.192311 O\n0.955523 0.379898 0.807689 O\n0.544477 0.379898 0.692311 O\n0.955523 0.879898 0.692311 O\n0.544477 0.879898 0.807689 O\n0.044477 0.620102 0.192311 O\n0.455523 0.620102 0.307689 O\n0.126139 0.327730 0.191024 O\n0.373861 0.327730 0.308976 O\n0.873861 0.172270 0.691024 O\n0.626139 0.172270 0.808976 O\n0.873861 0.672270 0.808976 O\n0.626139 0.672270 0.691024 O\n0.126139 0.827730 0.308976 O\n0.373861 0.827730 0.191024 O\n0.867489 0.843179 0.087617 O\n0.632511 0.843179 0.412383 O\n0.132511 0.656821 0.587617 O\n0.367489 0.656821 0.912383 O\n0.132511 0.156821 0.912383 O\n0.367489 0.156821 0.587617 O\n0.867489 0.343179 0.412383 O\n0.632511 0.343179 0.087617 O\n0.583004 0.886728 0.028286 O\n0.916996 0.886728 0.471714 O\n0.416996 0.613272 0.528286 O\n0.083004 0.613272 0.971714 O\n0.416996 0.113272 0.971714 O\n0.083004 0.113272 0.528286 O\n0.583004 0.386728 0.471714 O\n0.916996 0.386728 0.028286 O\n0.715240 0.638415 0.996020 O\n0.784760 0.638415 0.503980 O\n0.284760 0.861585 0.496020 O\n0.215240 0.861585 0.003980 O\n0.284760 0.361585 0.003980 O\n0.215240 0.361585 0.496020 O\n0.715240 0.138415 0.503980 O\n0.784760 0.138415 0.996020 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.061407006387891,
"density_atomic": 0.08298950833522904,
"volume": 1012.1761375026969,
"volume_molar": 7.256508540421852,
"formula_full": "Li4 Fe8 P16 O56",
"formula_reduced": "LiFe2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -636.46392942,
"energy_per_atom": -7.576951540714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.94392942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0000336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.195000Z",
"spacegroup": 56
},
{
"id": "mp-864936",
"created_at": "2022-09-04T14:40:35.624834Z",
"structure_string": "Mn1 Ge1 Ru2\n1.0\n0.000000 3.006413 3.006413\n3.006413 0.000000 3.006413\n3.006413 3.006413 0.000000\nMn Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Ge",
"Ru"
],
"chemical_system": "Ge-Mn-Ru",
"density": 10.074323577137433,
"density_atomic": 0.07360106076605452,
"volume": 54.347042805731355,
"volume_molar": 8.18213854164649,
"formula_full": "Mn1 Ge1 Ru2",
"formula_reduced": "MnGeRu2",
"formula_anonymous": "ABC2",
"energy": -33.40923677,
"energy_per_atom": -8.3523091925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.40923677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0141334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.207000Z",
"spacegroup": 225
},
{
"id": "mp-31209",
"created_at": "2022-09-04T14:40:35.625335Z",
"structure_string": "Ca2 Be4 Ge4\n1.0\n4.029635 0.000000 0.000000\n0.000000 4.029635 0.000000\n0.000000 0.000000 9.886587\nCa Be Ge\n2 4 4\ndirect\n0.500000 0.000000 0.745683 Ca\n0.000000 0.500000 0.254317 Ca\n0.000000 0.500000 0.864663 Be\n0.500000 0.000000 0.135337 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.000000 0.367657 Ge\n0.000000 0.500000 0.632343 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Be",
"Ge"
],
"chemical_system": "Be-Ca-Ge",
"density": 4.2074074512032995,
"density_atomic": 0.06229055316363427,
"volume": 160.53798677514524,
"volume_molar": 9.667823536869431,
"formula_full": "Ca2 Be4 Ge4",
"formula_reduced": "Ca(BeGe)2",
"formula_anonymous": "AB2C2",
"energy": -40.0745204,
"energy_per_atom": -4.0074520399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.0745204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.388000Z",
"spacegroup": 129
},
{
"id": "mp-865335",
"created_at": "2022-09-04T14:40:35.642823Z",
"structure_string": "Lu2 Ni1 Ru1\n1.0\n0.000000 3.312946 3.312946\n3.312946 0.000000 3.312946\n3.312946 3.312946 0.000000\nLu Ni Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Ru"
],
"chemical_system": "Lu-Ni-Ru",
"density": 11.638270549302067,
"density_atomic": 0.05500306925252532,
"volume": 72.72321443800794,
"volume_molar": 10.948735846633703,
"formula_full": "Lu2 Ni1 Ru1",
"formula_reduced": "Lu2NiRu",
"formula_anonymous": "ABC2",
"energy": -26.19631371,
"energy_per_atom": -6.5490784275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.19631371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.194000Z",
"spacegroup": 225
}
]
}