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=is_theoretical&page=79",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=77",
"results": [
{
"id": "mp-27175",
"created_at": "2022-09-04T14:47:24.760926Z",
"structure_string": "In4 O4 F4\n1.0\n0.000000 4.258000 5.183351\n3.585134 0.000000 5.183351\n3.585134 4.258000 0.000000\nIn O F\n4 4 4\ndirect\n0.799431 0.200569 0.799431 In\n0.200569 0.799431 0.200569 In\n0.450569 0.049431 0.450569 In\n0.049431 0.450569 0.049431 In\n0.136409 0.136409 0.863591 O\n0.386409 0.386409 0.113591 O\n0.113591 0.113591 0.386409 O\n0.863591 0.863591 0.136409 O\n0.625000 0.625000 0.625000 F\n0.625000 0.625000 0.125000 F\n0.625000 0.125000 0.625000 F\n0.125000 0.625000 0.625000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"In",
"O",
"F"
],
"chemical_system": "F-In-O",
"density": 6.288036462629004,
"density_atomic": 0.07582799655220324,
"volume": 158.25289531075356,
"volume_molar": 7.941843426990849,
"formula_full": "In4 O4 F4",
"formula_reduced": "InOF",
"formula_anonymous": "ABC",
"energy": -66.992496,
"energy_per_atom": -5.582708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.396496,
"band_gap": 1.3306999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.218000Z",
"spacegroup": 70
},
{
"id": "mp-1078338",
"created_at": "2022-09-04T14:47:24.795603Z",
"structure_string": "Tb1 In5 Co1\n1.0\n4.424442 0.000000 0.000000\n0.000000 4.424442 0.000000\n0.000000 0.000000 8.391346\nTb In Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.738591 In\n0.000000 0.500000 0.738591 In\n0.500000 0.000000 0.261409 In\n0.000000 0.500000 0.261409 In\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tb",
"In",
"Co"
],
"chemical_system": "Co-In-Tb",
"density": 8.005665155620472,
"density_atomic": 0.04261371516613392,
"volume": 164.26636290006127,
"volume_molar": 14.131930850248727,
"formula_full": "Tb1 In5 Co1",
"formula_reduced": "TbIn5Co",
"formula_anonymous": "ABC5",
"energy": -24.95635432,
"energy_per_atom": -3.565193474285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.95635432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7170661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.467000Z",
"spacegroup": 123
},
{
"id": "mp-567148",
"created_at": "2022-09-04T14:47:20.161301Z",
"structure_string": "Cr1 B6 H16\n1.0\n4.468675 -0.016136 -0.240888\n-2.236026 5.217396 -1.550449\n0.098914 -0.069633 8.988439\nCr B H\n1 6 16\ndirect\n0.000000 0.500000 0.500000 Cr\n0.312482 0.611897 0.304715 B\n0.687518 0.388103 0.695285 B\n0.110882 0.335627 0.132296 B\n0.265967 0.308376 0.312877 B\n0.889118 0.664373 0.867704 B\n0.734033 0.691624 0.687123 B\n0.256125 0.308589 0.023977 H\n0.410356 0.235404 0.668734 H\n0.518584 0.284310 0.341950 H\n0.141949 0.715440 0.382866 H\n0.873618 0.870775 0.814407 H\n0.481416 0.715690 0.658050 H\n0.858051 0.284560 0.617134 H\n0.201903 0.607902 0.171382 H\n0.179669 0.738228 0.897505 H\n0.743875 0.691411 0.976023 H\n0.820331 0.261772 0.102495 H\n0.073357 0.214283 0.399200 H\n0.926643 0.785717 0.600800 H\n0.126382 0.129225 0.185593 H\n0.798097 0.392098 0.828618 H\n0.589644 0.764596 0.331266 H\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Cr",
"B",
"H"
],
"chemical_system": "B-Cr-H",
"density": 1.0573964512931455,
"density_atomic": 0.11012867384004793,
"volume": 208.84660822671347,
"volume_molar": 5.468276834738446,
"formula_full": "Cr1 B6 H16",
"formula_reduced": "Cr(B3H8)2",
"formula_anonymous": "AB6C16",
"energy": -107.20069489000002,
"energy_per_atom": -4.660899777826088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.33669489,
"band_gap": 1.0282,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.184000Z",
"spacegroup": 2
},
{
"id": "mp-569032",
"created_at": "2022-09-04T14:47:18.555578Z",
"structure_string": "Pr2 Au12\n1.0\n3.964673 3.965998 0.000000\n-3.964673 3.965998 0.000000\n0.000000 1.663009 9.122200\nPr Au\n2 12\ndirect\n0.685228 0.314772 0.250000 Pr\n0.314772 0.685228 0.750000 Pr\n0.220869 0.384401 0.081198 Au\n0.615599 0.779131 0.418802 Au\n0.958155 0.843120 0.136564 Au\n0.843120 0.958155 0.636564 Au\n0.041845 0.156880 0.863436 Au\n0.166079 0.541091 0.372317 Au\n0.458909 0.833921 0.127683 Au\n0.156880 0.041845 0.363436 Au\n0.384401 0.220869 0.581198 Au\n0.541091 0.166079 0.872317 Au\n0.779131 0.615599 0.918802 Au\n0.833921 0.458909 0.627683 Au\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Pr",
"Au"
],
"chemical_system": "Au-Pr",
"density": 15.312754387697153,
"density_atomic": 0.04880210851018886,
"volume": 286.872850935879,
"volume_molar": 12.339919203988295,
"formula_full": "Pr2 Au12",
"formula_reduced": "PrAu6",
"formula_anonymous": "AB6",
"energy": -54.66967946,
"energy_per_atom": -3.904977104285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.66967946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.897000Z",
"spacegroup": 15
},
{
"id": "mp-541879",
"created_at": "2022-09-04T14:47:17.466253Z",
"structure_string": "Rb8 Ge8 S20\n1.0\n7.940418 7.909149 0.000000\n-7.940418 7.909149 0.000000\n0.000000 2.383030 8.995012\nRb Ge S\n8 8 20\ndirect\n0.474838 0.210590 0.874114 Rb\n0.789410 0.525162 0.625886 Rb\n0.525162 0.789410 0.125886 Rb\n0.210590 0.474838 0.374114 Rb\n0.791382 0.940404 0.627432 Rb\n0.059596 0.208618 0.872568 Rb\n0.208618 0.059596 0.372568 Rb\n0.940404 0.791382 0.127432 Rb\n0.527153 0.267164 0.399072 Ge\n0.732836 0.472847 0.100928 Ge\n0.472847 0.732836 0.600928 Ge\n0.267164 0.527153 0.899072 Ge\n0.270161 0.862184 0.885045 Ge\n0.137816 0.729839 0.614955 Ge\n0.729839 0.137816 0.114955 Ge\n0.862184 0.270161 0.385045 Ge\n0.544062 0.117516 0.260154 S\n0.882484 0.455938 0.239846 S\n0.455938 0.882484 0.739846 S\n0.117516 0.544062 0.760154 S\n0.322959 0.755152 0.462364 S\n0.244848 0.677041 0.037636 S\n0.677041 0.244848 0.537636 S\n0.755152 0.322959 0.962364 S\n0.354636 0.243618 0.545136 S\n0.756382 0.645364 0.954864 S\n0.645364 0.756382 0.454864 S\n0.243618 0.354636 0.045136 S\n0.752856 0.003801 0.975745 S\n0.996199 0.247144 0.524255 S\n0.247144 0.996199 0.024255 S\n0.003801 0.752856 0.475745 S\n0.881066 0.118934 0.250000 S\n0.118934 0.881066 0.750000 S\n0.547324 0.452676 0.250000 S\n0.452676 0.547324 0.750000 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Ge",
"S"
],
"chemical_system": "Ge-Rb-S",
"density": 2.8015871121579154,
"density_atomic": 0.03186380499790068,
"volume": 1129.808571273011,
"volume_molar": 18.8996284668349,
"formula_full": "Rb8 Ge8 S20",
"formula_reduced": "Rb2Ge2S5",
"formula_anonymous": "A2B2C5",
"energy": -165.5551246,
"energy_per_atom": -4.598753461111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.4951246,
"band_gap": 2.2998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.738000Z",
"spacegroup": 15
},
{
"id": "mp-569628",
"created_at": "2022-09-04T14:47:24.762254Z",
"structure_string": "Ca4 Cd4 Au4\n1.0\n4.445067 0.000000 0.000000\n0.000000 7.429539 0.000000\n0.000000 0.000000 8.876548\nCa Cd Au\n4 4 4\ndirect\n0.250000 0.040673 0.319482 Ca\n0.750000 0.459327 0.819482 Ca\n0.750000 0.959327 0.680518 Ca\n0.250000 0.540673 0.180518 Ca\n0.750000 0.857615 0.059647 Cd\n0.250000 0.142385 0.940353 Cd\n0.250000 0.642385 0.559647 Cd\n0.750000 0.357615 0.440353 Cd\n0.250000 0.251344 0.629766 Au\n0.250000 0.751344 0.870234 Au\n0.750000 0.748656 0.370234 Au\n0.750000 0.248656 0.129766 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Au"
],
"chemical_system": "Au-Ca-Cd",
"density": 7.918023212223104,
"density_atomic": 0.040935204276083464,
"volume": 293.14621026603845,
"volume_molar": 14.71139784568867,
"formula_full": "Ca4 Cd4 Au4",
"formula_reduced": "CaCdAu",
"formula_anonymous": "ABC",
"energy": -32.26118591,
"energy_per_atom": -2.6884321591666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.26118591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.695000Z",
"spacegroup": 62
},
{
"id": "mp-560597",
"created_at": "2022-09-04T14:47:17.764881Z",
"structure_string": "Na8 Si6 Sn1 O18\n1.0\n5.364237 -5.159882 0.000000\n5.364237 5.159882 0.000000\n0.400926 0.000000 7.432273\nNa Si Sn O\n8 6 1 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.755090 0.755090 0.755090 Na\n0.244910 0.244910 0.244910 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.278901 0.734891 0.278901 Si\n0.734891 0.278901 0.278901 Si\n0.265109 0.721099 0.721099 Si\n0.721099 0.265109 0.721099 Si\n0.721099 0.721099 0.265109 Si\n0.278901 0.278901 0.734891 Si\n0.000000 0.000000 0.000000 Sn\n0.189243 0.189243 0.920225 O\n0.500000 0.757627 0.242373 O\n0.211746 0.211746 0.549474 O\n0.500000 0.242373 0.757627 O\n0.788254 0.450526 0.788254 O\n0.757627 0.500000 0.242373 O\n0.242373 0.757627 0.500000 O\n0.920225 0.189243 0.189243 O\n0.810757 0.810757 0.079775 O\n0.079775 0.810757 0.810757 O\n0.450526 0.788255 0.788254 O\n0.810757 0.079775 0.810757 O\n0.242373 0.500000 0.757627 O\n0.788255 0.788255 0.450526 O\n0.549474 0.211746 0.211746 O\n0.189243 0.920225 0.189243 O\n0.757627 0.242373 0.500000 O\n0.211746 0.549474 0.211745 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Na",
"Si",
"Sn",
"O"
],
"chemical_system": "Na-O-Si-Sn",
"density": 3.0638399736308375,
"density_atomic": 0.08020742303231156,
"volume": 411.43324086981266,
"volume_molar": 7.508208757154536,
"formula_full": "Na8 Si6 Sn1 O18",
"formula_reduced": "Na8Si6SnO18",
"formula_anonymous": "AB6C8D18",
"energy": -227.26266391,
"energy_per_atom": -6.886747391212121,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.89666391,
"band_gap": 3.8106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.972000Z",
"spacegroup": 166
},
{
"id": "mp-1191727",
"created_at": "2022-09-04T14:47:25.075762Z",
"structure_string": "Na6 H4 Os2 O12\n1.0\n-5.133689 0.000000 2.803895\n0.043832 0.000000 -6.051635\n0.000000 -9.558565 0.000000\nNa H Os O\n6 4 2 12\ndirect\n0.987645 0.014518 0.750000 Na\n0.012355 0.985482 0.250000 Na\n0.549091 0.255316 0.570761 Na\n0.450909 0.744684 0.070761 Na\n0.450909 0.744684 0.429239 Na\n0.549091 0.255316 0.929239 Na\n0.027441 0.750979 0.535005 H\n0.972559 0.249021 0.035005 H\n0.972559 0.249021 0.464995 H\n0.027441 0.750979 0.964995 H\n0.223708 0.621069 0.750000 Os\n0.776292 0.378931 0.250000 Os\n0.873366 0.482213 0.750000 O\n0.126634 0.517787 0.250000 O\n0.546413 0.890718 0.750000 O\n0.453587 0.109282 0.250000 O\n0.257329 0.428686 0.610672 O\n0.742671 0.571314 0.110672 O\n0.742671 0.571314 0.389328 O\n0.257329 0.428686 0.889328 O\n0.188775 0.856285 0.588008 O\n0.811225 0.143715 0.088008 O\n0.811225 0.143715 0.411992 O\n0.188775 0.856285 0.911992 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"H",
"Os",
"O"
],
"chemical_system": "H-Na-O-Os",
"density": 4.010800930740919,
"density_atomic": 0.08114050695721504,
"volume": 295.7832148208671,
"volume_molar": 7.42186730873575,
"formula_full": "Na6 H4 Os2 O12",
"formula_reduced": "Na3H2OsO6",
"formula_anonymous": "AB2C3D6",
"energy": -143.74218589,
"energy_per_atom": -5.9892577454166664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.49818589,
"band_gap": 0.4493,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0014643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.752000Z",
"spacegroup": 11
},
{
"id": "mp-1204686",
"created_at": "2022-09-04T14:47:19.978420Z",
"structure_string": "Cu6 Si6 O24\n1.0\n4.937958 -7.239947 0.000000\n4.937958 7.239947 0.000000\n-5.677125 0.000000 6.676116\nCu Si O\n6 6 24\ndirect\n0.475652 0.088597 0.662675 Cu\n0.088597 0.662675 0.475652 Cu\n0.662675 0.475652 0.088597 Cu\n0.524348 0.911403 0.337325 Cu\n0.911403 0.337325 0.524348 Cu\n0.337325 0.524348 0.911403 Cu\n0.079464 0.820162 0.212287 Si\n0.820162 0.212287 0.079464 Si\n0.212287 0.079464 0.820162 Si\n0.920536 0.179838 0.787713 Si\n0.179838 0.787713 0.920536 Si\n0.787713 0.920536 0.179838 Si\n0.012232 0.971934 0.266244 O\n0.971934 0.266244 0.012232 O\n0.266244 0.012232 0.971934 O\n0.987768 0.028066 0.733756 O\n0.028066 0.733756 0.987768 O\n0.733756 0.987768 0.028066 O\n0.630979 0.218319 0.955955 O\n0.218319 0.955955 0.630979 O\n0.955955 0.630979 0.218319 O\n0.369021 0.781681 0.044045 O\n0.781681 0.044045 0.369021 O\n0.044045 0.369021 0.781681 O\n0.321158 0.937702 0.367847 O\n0.937702 0.367847 0.321158 O\n0.367847 0.321158 0.937702 O\n0.678842 0.062298 0.632153 O\n0.062298 0.632153 0.678842 O\n0.632153 0.678842 0.062298 O\n0.540704 0.330452 0.678738 O\n0.330452 0.678738 0.540704 O\n0.678738 0.540704 0.330452 O\n0.459296 0.669548 0.321262 O\n0.669548 0.321262 0.459296 O\n0.321262 0.459296 0.669548 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-O-Si",
"density": 3.2482878327120357,
"density_atomic": 0.0754164095185822,
"volume": 477.3496939168099,
"volume_molar": 7.985186245860957,
"formula_full": "Cu6 Si6 O24",
"formula_reduced": "CuSiO4",
"formula_anonymous": "ABC4",
"energy": -235.66876132,
"energy_per_atom": -6.546354481111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.18076132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.1105964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.274000Z",
"spacegroup": 148
},
{
"id": "mp-1087471",
"created_at": "2022-09-04T14:47:24.783325Z",
"structure_string": "Fe1 Cu2 Ge1 Se4\n1.0\n-2.822151 2.822151 5.577264\n2.822151 -2.822151 5.577264\n2.822151 2.822151 -5.577264\nFe Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.373752 0.882875 0.000000 Se\n0.882875 0.373752 0.000000 Se\n0.626248 0.626248 0.509123 Se\n0.117125 0.117125 0.490877 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Fe-Ge-Se",
"density": 5.34023742944074,
"density_atomic": 0.0450244378491034,
"volume": 177.68128559009446,
"volume_molar": 13.375271403016356,
"formula_full": "Fe1 Cu2 Ge1 Se4",
"formula_reduced": "FeCu2GeSe4",
"formula_anonymous": "ABC2D4",
"energy": -38.94601716,
"energy_per_atom": -4.868252145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.05801716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8944537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.010000Z",
"spacegroup": 121
},
{
"id": "mp-554311",
"created_at": "2022-09-04T14:47:17.469503Z",
"structure_string": "Rb1 Cr1 F6\n1.0\n3.407835 -3.867508 0.000000\n3.407835 3.867508 0.000000\n-0.981350 0.000000 5.060425\nRb Cr F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cr\n0.287964 0.225804 0.582265 F\n0.582265 0.287964 0.225804 F\n0.774196 0.417735 0.712036 F\n0.417735 0.712036 0.774196 F\n0.712036 0.774196 0.417735 F\n0.225804 0.582265 0.287964 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"F"
],
"chemical_system": "Cr-F-Rb",
"density": 3.1302673351597257,
"density_atomic": 0.059974028126461985,
"volume": 133.391073601578,
"volume_molar": 10.041247766952786,
"formula_full": "Rb1 Cr1 F6",
"formula_reduced": "RbCrF6",
"formula_anonymous": "ABC6",
"energy": -43.17217016,
"energy_per_atom": -5.39652127,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.40117016,
"band_gap": 1.4164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.456000Z",
"spacegroup": 148
},
{
"id": "mp-1019569",
"created_at": "2022-09-04T14:47:25.326515Z",
"structure_string": "Ca20 Ge32 B12 O102\n1.0\n4.783341 0.000000 0.000000\n0.000000 15.288534 0.000000\n0.000000 0.000000 26.686804\nCa Ge B O\n20 32 12 102\ndirect\n0.505388 0.861039 0.353358 Ca\n0.505388 0.138961 0.646642 Ca\n0.505388 0.638961 0.853358 Ca\n0.505388 0.361039 0.146642 Ca\n0.537134 0.255739 0.424070 Ca\n0.537134 0.744261 0.575930 Ca\n0.537134 0.244261 0.924070 Ca\n0.537134 0.755739 0.075930 Ca\n0.517647 0.384310 0.295608 Ca\n0.517647 0.615690 0.704392 Ca\n0.517647 0.115690 0.795608 Ca\n0.517647 0.884310 0.204392 Ca\n0.519491 0.146281 0.223329 Ca\n0.519491 0.853719 0.776671 Ca\n0.519491 0.353719 0.723329 Ca\n0.519491 0.646281 0.276671 Ca\n0.506816 0.506976 0.400427 Ca\n0.506816 0.493024 0.599573 Ca\n0.506816 0.993024 0.900427 Ca\n0.506816 0.006976 0.099573 Ca\n0.026686 0.041108 0.422442 Ge\n0.026686 0.958892 0.577558 Ge\n0.026686 0.458892 0.922442 Ge\n0.026686 0.541108 0.077558 Ge\n0.526625 0.080583 0.346274 Ge\n0.526625 0.919417 0.653726 Ge\n0.526625 0.419417 0.846274 Ge\n0.526625 0.580583 0.153726 Ge\n0.030905 0.214931 0.323027 Ge\n0.030905 0.785069 0.676973 Ge\n0.030905 0.285069 0.823027 Ge\n0.030905 0.714931 0.176973 Ge\n0.525203 0.715341 0.450756 Ge\n0.525203 0.284659 0.549244 Ge\n0.525203 0.784659 0.950756 Ge\n0.525203 0.215341 0.049244 Ge\n0.018666 0.990793 0.284467 Ge\n0.018666 0.009207 0.715533 Ge\n0.018666 0.509207 0.784467 Ge\n0.018666 0.490793 0.215533 Ge\n0.023118 0.853210 0.474829 Ge\n0.023118 0.146790 0.525171 Ge\n0.023118 0.646790 0.974829 Ge\n0.023118 0.353210 0.025171 Ge\n0.025578 0.688502 0.370391 Ge\n0.025578 0.311498 0.629609 Ge\n0.025578 0.811498 0.870391 Ge\n0.025578 0.188502 0.129609 Ge\n0.017702 0.392717 0.493941 Ge\n0.017702 0.607283 0.506059 Ge\n0.017702 0.107283 0.993941 Ge\n0.017702 0.892717 0.006059 Ge\n0.055016 0.799262 0.277219 B\n0.055016 0.200738 0.722781 B\n0.055016 0.700738 0.777219 B\n0.055016 0.299262 0.222781 B\n0.988783 0.019320 0.178091 B\n0.988783 0.980680 0.821909 B\n0.988783 0.480680 0.678091 B\n0.988783 0.519320 0.321909 B\n0.998140 0.376650 0.381000 B\n0.998140 0.623350 0.619000 B\n0.998140 0.123350 0.881000 B\n0.998140 0.876650 0.119000 B\n0.760167 0.981909 0.331773 O\n0.760167 0.018091 0.668227 O\n0.760167 0.518091 0.831773 O\n0.760167 0.481909 0.168227 O\n0.296348 0.177172 0.363917 O\n0.296348 0.822828 0.636083 O\n0.296348 0.322828 0.863917 O\n0.296348 0.677172 0.136083 O\n0.757898 0.146997 0.301252 O\n0.757898 0.853003 0.698748 O\n0.757898 0.353003 0.801252 O\n0.757898 0.646997 0.198748 O\n0.191166 0.106480 0.469904 O\n0.191166 0.893520 0.530096 O\n0.191166 0.393520 0.969904 O\n0.191166 0.606480 0.030096 O\n0.296079 0.315529 0.493365 O\n0.296079 0.684471 0.506635 O\n0.296079 0.184471 0.993365 O\n0.296079 0.815529 0.006635 O\n0.757470 0.754684 0.396299 O\n0.757470 0.245316 0.603701 O\n0.757470 0.745316 0.896299 O\n0.757470 0.254684 0.103701 O\n0.293330 0.067713 0.288548 O\n0.293330 0.932287 0.711452 O\n0.293330 0.432287 0.788548 O\n0.293330 0.567713 0.211452 O\n0.832326 0.005257 0.228077 O\n0.832326 0.994743 0.771923 O\n0.832326 0.494743 0.728077 O\n0.832326 0.505257 0.271923 O\n0.202221 0.261282 0.269668 O\n0.202221 0.738718 0.730332 O\n0.202221 0.238718 0.769668 O\n0.202221 0.761282 0.230332 O\n0.182761 0.500000 0.500000 O\n0.182761 0.000000 0.000000 O\n0.756097 0.111539 0.400901 O\n0.756097 0.888461 0.599099 O\n0.756097 0.388461 0.900901 O\n0.756097 0.611539 0.099099 O\n0.295833 0.001713 0.382267 O\n0.295833 0.998287 0.617733 O\n0.295833 0.498287 0.882267 O\n0.295833 0.501713 0.117733 O\n0.291565 0.813134 0.434557 O\n0.291565 0.186866 0.565443 O\n0.291565 0.686866 0.934557 O\n0.291565 0.313134 0.065443 O\n0.757565 0.779242 0.495802 O\n0.757565 0.220758 0.504198 O\n0.757565 0.720758 0.995802 O\n0.757565 0.279242 0.004198 O\n0.851497 0.383707 0.434411 O\n0.851497 0.616293 0.565589 O\n0.851497 0.116293 0.934411 O\n0.851497 0.883707 0.065589 O\n0.294634 0.644297 0.408455 O\n0.294634 0.355703 0.591545 O\n0.294634 0.855703 0.908455 O\n0.294634 0.144297 0.091545 O\n0.200218 0.747585 0.321443 O\n0.200218 0.252415 0.678557 O\n0.200218 0.752415 0.821443 O\n0.200218 0.247585 0.178557 O\n0.201818 0.888662 0.281727 O\n0.201818 0.111338 0.718273 O\n0.201818 0.611338 0.781727 O\n0.201818 0.388662 0.218273 O\n0.860024 0.943317 0.444166 O\n0.860024 0.056683 0.555834 O\n0.860024 0.556683 0.944166 O\n0.860024 0.443317 0.055834 O\n0.838959 0.602663 0.341401 O\n0.838959 0.397337 0.658599 O\n0.838959 0.897337 0.841401 O\n0.838959 0.102663 0.158599 O\n0.848806 0.296953 0.357528 O\n0.848806 0.703047 0.642472 O\n0.848806 0.203047 0.857528 O\n0.848806 0.796953 0.142472 O\n0.754353 0.388804 0.541044 O\n0.754353 0.611196 0.458956 O\n0.754353 0.111196 0.041044 O\n0.754353 0.888804 0.958956 O\n0.765528 0.799084 0.277587 O\n0.765528 0.200916 0.722413 O\n0.765528 0.700916 0.777587 O\n0.765528 0.299084 0.222413 O\n0.280349 0.024637 0.181148 O\n0.280349 0.975363 0.818852 O\n0.280349 0.475363 0.681148 O\n0.280349 0.524637 0.318852 O\n0.868389 0.950119 0.145955 O\n0.868389 0.049881 0.854045 O\n0.868389 0.549881 0.645955 O\n0.868389 0.450119 0.354045 O\n0.289680 0.371624 0.382024 O\n0.289680 0.628376 0.617976 O\n0.289680 0.128376 0.882024 O\n0.289680 0.871624 0.117976 O\n",
"nsites": 166,
"nelements": 4,
"elements": [
"Ca",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ca-Ge-O",
"density": 4.158731164997908,
"density_atomic": 0.08505783733290828,
"volume": 1951.613222310036,
"volume_molar": 7.0800539360410895,
"formula_full": "Ca20 Ge32 B12 O102",
"formula_reduced": "Ca10Ge16(B2O17)3",
"formula_anonymous": "A6B10C16D51",
"energy": -1209.58326546,
"energy_per_atom": -7.286646177469879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.50926546,
"band_gap": 2.7264,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0309407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.111000Z",
"spacegroup": 32
}
]
}