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_magnetic&page=67",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=65",
"results": [
{
"id": "mp-861736",
"created_at": "2022-09-04T14:39:13.816174Z",
"structure_string": "Li1 Sb1 Pd2\n1.0\n0.000000 3.188960 3.188960\n3.188960 0.000000 3.188960\n3.188960 3.188960 0.000000\nLi Sb Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sb",
"Pd"
],
"chemical_system": "Li-Pd-Sb",
"density": 8.744092275974303,
"density_atomic": 0.06167125413645046,
"volume": 64.86003983557426,
"volume_molar": 9.764907239725886,
"formula_full": "Li1 Sb1 Pd2",
"formula_reduced": "LiSbPd2",
"formula_anonymous": "ABC2",
"energy": -18.8799425,
"energy_per_atom": -4.719985625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.8799425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.398000Z",
"spacegroup": 225
},
{
"id": "mp-1246083",
"created_at": "2022-09-04T14:39:11.266221Z",
"structure_string": "Co6 Pb6 N10\n1.0\n5.792697 -0.081517 0.155890\n-0.769088 7.479486 0.209206\n-1.769261 -2.765664 7.384854\nCo Pb N\n6 6 10\ndirect\n0.910090 0.313730 0.974981 Co\n0.089910 0.686270 0.025019 Co\n0.674579 0.983645 0.592866 Co\n0.325421 0.016355 0.407134 Co\n0.121224 0.928762 0.732865 Co\n0.878776 0.071238 0.267135 Co\n0.765311 0.451157 0.577720 Pb\n0.234689 0.548843 0.422280 Pb\n0.639467 0.826611 0.880156 Pb\n0.360533 0.173389 0.119844 Pb\n0.705125 0.668150 0.250566 Pb\n0.294875 0.331850 0.749434 Pb\n0.938496 0.137606 0.770899 N\n0.061504 0.862394 0.229101 N\n0.835648 0.781258 0.594135 N\n0.164352 0.218742 0.405865 N\n0.808277 0.515589 0.893048 N\n0.191723 0.484411 0.106952 N\n0.364399 0.977830 0.626243 N\n0.635601 0.022170 0.373757 N\n0.198148 0.813654 0.896220 N\n0.801852 0.186346 0.103780 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Co",
"Pb",
"N"
],
"chemical_system": "Co-N-Pb",
"density": 8.866826631655101,
"density_atomic": 0.06763561512361811,
"volume": 325.2724169032904,
"volume_molar": 8.90380127244099,
"formula_full": "Co6 Pb6 N10",
"formula_reduced": "Co3Pb3N5",
"formula_anonymous": "A3B3C5",
"energy": -140.62878281000002,
"energy_per_atom": -6.3922174004545464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.01878281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0259666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.337000Z",
"spacegroup": 2
},
{
"id": "mp-976421",
"created_at": "2022-09-04T14:39:11.289784Z",
"structure_string": "Nd3 Mg1\n1.0\n-2.505779 2.505779 5.095187\n2.505779 -2.505779 5.095187\n2.505779 2.505779 -5.095187\nNd Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Nd\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd",
"density": 5.930469909474853,
"density_atomic": 0.03125750732895061,
"volume": 127.96925736606042,
"volume_molar": 19.266222020277066,
"formula_full": "Nd3 Mg1",
"formula_reduced": "Nd3Mg",
"formula_anonymous": "AB3",
"energy": -15.90798465,
"energy_per_atom": -3.9769961625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.90798465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0491847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.584000Z",
"spacegroup": 139
},
{
"id": "mp-1187275",
"created_at": "2022-09-04T14:39:11.292879Z",
"structure_string": "Tb3 Bi1\n1.0\n-2.369439 2.369439 5.307534\n2.369439 -2.369439 5.307534\n2.369439 2.369439 -5.307534\nTb Bi\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Bi"
],
"chemical_system": "Bi-Tb",
"density": 9.55377826261383,
"density_atomic": 0.03355955164966881,
"volume": 119.19110367612659,
"volume_molar": 17.944640091934694,
"formula_full": "Tb3 Bi1",
"formula_reduced": "Tb3Bi",
"formula_anonymous": "AB3",
"energy": -19.16745768,
"energy_per_atom": -4.79186442,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.16745768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.453000Z",
"spacegroup": 139
},
{
"id": "mp-1238800",
"created_at": "2022-09-04T14:39:11.298766Z",
"structure_string": "Ca2 B2 C2\n1.0\n1.483377 -2.569284 0.000000\n1.483377 2.569284 0.000000\n0.000000 0.000000 8.205414\nCa B C\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"B",
"C"
],
"chemical_system": "B-C-Ca",
"density": 3.339900433889729,
"density_atomic": 0.09593058732022457,
"volume": 62.545223245339706,
"volume_molar": 6.277602304150995,
"formula_full": "Ca2 B2 C2",
"formula_reduced": "CaBC",
"formula_anonymous": "ABC",
"energy": -36.24103801,
"energy_per_atom": -6.040173001666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.24103801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.837000Z",
"spacegroup": 194
},
{
"id": "mp-561057",
"created_at": "2022-09-04T14:39:11.299175Z",
"structure_string": "Sb8 P16 O56\n1.0\n8.163915 0.000000 0.000000\n0.000000 8.183997 0.000000\n0.000000 0.000000 16.473882\nSb P O\n8 16 56\ndirect\n0.482875 0.748100 0.378211 Sb\n0.483446 0.225666 0.131945 Sb\n0.017125 0.248100 0.878211 Sb\n0.517125 0.248100 0.621789 Sb\n0.516554 0.725666 0.868055 Sb\n0.982875 0.748100 0.121789 Sb\n0.016554 0.725666 0.631945 Sb\n0.983446 0.225666 0.368055 Sb\n0.574169 0.365836 0.429810 P\n0.123371 0.344358 0.591809 P\n0.607870 0.623496 0.187225 P\n0.888622 0.129155 0.172014 P\n0.074169 0.365836 0.070190 P\n0.392130 0.123496 0.812775 P\n0.107870 0.623496 0.312775 P\n0.892130 0.123496 0.687225 P\n0.876629 0.844358 0.408191 P\n0.111378 0.629155 0.827986 P\n0.611378 0.629155 0.672014 P\n0.425831 0.865836 0.570190 P\n0.925831 0.865836 0.929810 P\n0.623371 0.344358 0.908191 P\n0.376629 0.844358 0.091809 P\n0.388622 0.129155 0.327986 P\n0.220893 0.361899 0.124219 O\n0.007947 0.468653 0.827112 O\n0.945366 0.223465 0.090714 O\n0.445366 0.223465 0.409286 O\n0.554634 0.723465 0.590714 O\n0.292261 0.595217 0.837959 O\n0.967855 0.524561 0.073788 O\n0.076854 0.648218 0.220872 O\n0.720893 0.361899 0.375781 O\n0.707739 0.095217 0.162041 O\n0.744601 0.233101 0.663992 O\n0.200143 0.775874 0.071490 O\n0.279107 0.861899 0.624219 O\n0.969170 0.875081 0.484497 O\n0.880174 0.834646 0.020407 O\n0.119826 0.334646 0.979593 O\n0.530830 0.375081 0.984497 O\n0.030830 0.375081 0.515503 O\n0.779107 0.861899 0.875781 O\n0.255399 0.733101 0.336008 O\n0.992053 0.968653 0.172888 O\n0.755399 0.733101 0.163992 O\n0.048594 0.187367 0.640841 O\n0.054634 0.723465 0.909286 O\n0.132605 0.446215 0.332879 O\n0.938979 0.237682 0.242901 O\n0.923146 0.148218 0.779128 O\n0.423146 0.148218 0.720872 O\n0.532145 0.024561 0.573788 O\n0.951406 0.687367 0.359159 O\n0.619826 0.334646 0.520407 O\n0.867395 0.946215 0.667121 O\n0.467855 0.524561 0.426212 O\n0.799857 0.275874 0.928510 O\n0.451406 0.687367 0.140841 O\n0.492053 0.968653 0.327112 O\n0.700143 0.775874 0.428510 O\n0.299857 0.275874 0.571490 O\n0.438979 0.237682 0.257099 O\n0.380174 0.834646 0.479593 O\n0.561021 0.737682 0.742901 O\n0.207739 0.095217 0.337959 O\n0.134670 0.484410 0.652881 O\n0.634670 0.484410 0.847119 O\n0.367395 0.946215 0.832879 O\n0.061021 0.737682 0.757099 O\n0.244601 0.233101 0.836008 O\n0.507947 0.468653 0.672888 O\n0.032145 0.024561 0.926212 O\n0.365330 0.984410 0.152881 O\n0.792261 0.595217 0.662041 O\n0.548594 0.187367 0.859159 O\n0.469170 0.875081 0.015503 O\n0.632605 0.446215 0.167121 O\n0.576854 0.648218 0.279128 O\n0.865330 0.984410 0.347119 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 3.5689084226174024,
"density_atomic": 0.07268254072104682,
"volume": 1100.6769879858402,
"volume_molar": 8.285539691179448,
"formula_full": "Sb8 P16 O56",
"formula_reduced": "SbP2O7",
"formula_anonymous": "AB2C7",
"energy": -587.7396579,
"energy_per_atom": -7.34674572375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.2676579,
"band_gap": 1.9851000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.736000Z",
"spacegroup": 33
},
{
"id": "mp-541487",
"created_at": "2022-09-04T14:48:29.730497Z",
"structure_string": "Tl2 Pt4 Se6\n1.0\n3.786608 -6.558597 0.000000\n3.786608 6.558597 0.000000\n0.000000 0.000000 6.008336\nTl Pt Se\n2 4 6\ndirect\n0.333333 0.666667 0.348128 Tl\n0.666667 0.333333 0.651872 Tl\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.169827 0.830173 0.792959 Se\n0.169827 0.339654 0.792959 Se\n0.660346 0.830173 0.792959 Se\n0.339654 0.169827 0.207041 Se\n0.830173 0.660346 0.207041 Se\n0.830173 0.169827 0.207041 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tl",
"Pt",
"Se"
],
"chemical_system": "Pt-Se-Tl",
"density": 9.252518493291248,
"density_atomic": 0.04021015478033505,
"volume": 298.4320768113196,
"volume_molar": 14.976666448807487,
"formula_full": "Tl2 Pt4 Se6",
"formula_reduced": "TlPt2Se3",
"formula_anonymous": "AB2C3",
"energy": -58.1177615,
"energy_per_atom": -4.843146791666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.2857615,
"band_gap": 0.4619999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.498000Z",
"spacegroup": 164
},
{
"id": "mp-643702",
"created_at": "2022-09-04T14:48:29.733584Z",
"structure_string": "Cs6 Zn2 H10\n1.0\n-4.178118 4.178118 6.153128\n4.178118 -4.178118 6.153128\n4.178118 4.178118 -6.153128\nCs Zn H\n6 2 10\ndirect\n0.180432 0.680432 0.860864 Cs\n0.819568 0.319568 0.139136 Cs\n0.680432 0.819568 0.500000 Cs\n0.319568 0.180432 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.445111 0.945111 0.729525 H\n0.215586 0.715586 0.270475 H\n0.945111 0.215586 0.500000 H\n0.715586 0.445111 0.500000 H\n0.554889 0.054889 0.270475 H\n0.784414 0.284414 0.729525 H\n0.054889 0.784414 0.500000 H\n0.284414 0.554889 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Zn",
"H"
],
"chemical_system": "Cs-H-Zn",
"density": 3.6264977066714414,
"density_atomic": 0.04189432153534921,
"volume": 429.65250039464473,
"volume_molar": 14.3745990847917,
"formula_full": "Cs6 Zn2 H10",
"formula_reduced": "Cs3ZnH5",
"formula_anonymous": "AB3C5",
"energy": -47.31060743,
"energy_per_atom": -2.6283670794444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.52060743,
"band_gap": 2.7476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.869000Z",
"spacegroup": 140
},
{
"id": "mp-704944",
"created_at": "2022-09-04T14:48:26.055441Z",
"structure_string": "V8 Ag16 O24 F8\n1.0\n10.627382 0.000000 0.000000\n0.000000 5.708187 0.000000\n0.000000 5.689708 12.720436\nV Ag O F\n8 16 24 8\ndirect\n0.231620 0.127097 0.585975 V\n0.484483 0.939478 0.285543 V\n0.268380 0.127097 0.085975 V\n0.515517 0.060522 0.714457 V\n0.015517 0.939478 0.785543 V\n0.768380 0.872903 0.414025 V\n0.731620 0.872903 0.914025 V\n0.984483 0.060522 0.214457 V\n0.053234 0.666919 0.064784 Ag\n0.026516 0.645329 0.596534 Ag\n0.946766 0.333081 0.935216 Ag\n0.296203 0.779225 0.916951 Ag\n0.796203 0.220775 0.583049 Ag\n0.245129 0.421673 0.775989 Ag\n0.745129 0.578327 0.724011 Ag\n0.254871 0.421673 0.275989 Ag\n0.703797 0.220775 0.083049 Ag\n0.526516 0.354671 0.903466 Ag\n0.553234 0.333081 0.435216 Ag\n0.446766 0.666919 0.564784 Ag\n0.203797 0.779225 0.416951 Ag\n0.973484 0.354671 0.403466 Ag\n0.473484 0.645329 0.096534 Ag\n0.754871 0.578327 0.224011 Ag\n0.606266 0.330556 0.665689 O\n0.831895 0.656832 0.531477 O\n0.893734 0.330556 0.165689 O\n0.108910 0.208465 0.097300 O\n0.668105 0.656832 0.031477 O\n0.891090 0.791535 0.902700 O\n0.425800 0.104792 0.808096 O\n0.646576 0.843096 0.808885 O\n0.331895 0.343168 0.968523 O\n0.853424 0.843096 0.308885 O\n0.925800 0.895208 0.691904 O\n0.074200 0.104792 0.308096 O\n0.574200 0.895208 0.191904 O\n0.608910 0.791535 0.402700 O\n0.218696 0.815916 0.593943 O\n0.391090 0.208465 0.597300 O\n0.106266 0.669444 0.834311 O\n0.353424 0.156904 0.191115 O\n0.393734 0.669444 0.334311 O\n0.168105 0.343168 0.468523 O\n0.281304 0.815916 0.093943 O\n0.718696 0.184084 0.906057 O\n0.781304 0.184084 0.406057 O\n0.146576 0.156904 0.691115 O\n0.931344 0.283791 0.756106 F\n0.602099 0.944494 0.602969 F\n0.897901 0.944494 0.102969 F\n0.568656 0.283791 0.256106 F\n0.431344 0.716209 0.743894 F\n0.397901 0.055506 0.397031 F\n0.068656 0.716209 0.243894 F\n0.102099 0.055506 0.897031 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"V",
"Ag",
"O",
"F"
],
"chemical_system": "Ag-F-O-V",
"density": 5.744280330688893,
"density_atomic": 0.07257073908122234,
"volume": 771.660874740767,
"volume_molar": 8.298304297631477,
"formula_full": "V8 Ag16 O24 F8",
"formula_reduced": "VAg2O3F",
"formula_anonymous": "ABC2D3",
"energy": -341.54320652,
"energy_per_atom": -6.098985830714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.75920652,
"band_gap": 1.2511,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:17.973000Z",
"spacegroup": 14
},
{
"id": "mp-1232240",
"created_at": "2022-09-04T14:48:26.079933Z",
"structure_string": "La4 Mg2 S8\n1.0\n-4.235022 4.235022 4.490930\n4.235022 -4.235022 4.490930\n4.235022 4.235022 -4.490930\nLa Mg S\n4 2 8\ndirect\n0.875000 0.758077 0.383077 La\n0.508077 0.125000 0.883077 La\n0.375000 0.491923 0.616923 La\n0.241923 0.625000 0.116923 La\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.507522 0.375422 0.269010 S\n0.761489 0.492478 0.867900 S\n0.106411 0.238511 0.730990 S\n0.624578 0.893589 0.132100 S\n0.242478 0.011489 0.367900 S\n0.988511 0.356411 0.230990 S\n0.643589 0.874578 0.632100 S\n0.125422 0.757522 0.769010 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Mg",
"S"
],
"chemical_system": "La-Mg-S",
"density": 4.436285205247344,
"density_atomic": 0.04345306518927665,
"volume": 322.1867074052792,
"volume_molar": 13.85895502139661,
"formula_full": "La4 Mg2 S8",
"formula_reduced": "La2MgS4",
"formula_anonymous": "AB2C4",
"energy": -86.44692291,
"energy_per_atom": -6.174780207857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.42292291,
"band_gap": 2.1744000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.934000Z",
"spacegroup": 122
},
{
"id": "mp-29087",
"created_at": "2022-09-04T14:39:11.322534Z",
"structure_string": "Ba8 Sn12 Sb24\n1.0\n4.493585 0.000000 0.000000\n0.000000 13.615608 0.000000\n0.000000 0.000000 25.008580\nBa Sn Sb\n8 12 24\ndirect\n0.250000 0.048564 0.579231 Ba\n0.750000 0.951436 0.420769 Ba\n0.250000 0.548564 0.920769 Ba\n0.750000 0.451436 0.079231 Ba\n0.250000 0.130235 0.891509 Ba\n0.750000 0.869765 0.108491 Ba\n0.250000 0.630235 0.608491 Ba\n0.750000 0.369765 0.391509 Ba\n0.250000 0.819723 0.901975 Sn\n0.250000 0.319723 0.598025 Sn\n0.750000 0.680277 0.401975 Sn\n0.750000 0.180277 0.098025 Sn\n0.250000 0.194631 0.234221 Sn\n0.750000 0.805369 0.765779 Sn\n0.250000 0.694631 0.265779 Sn\n0.750000 0.305369 0.734221 Sn\n0.750000 0.458502 0.250529 Sn\n0.250000 0.541498 0.749471 Sn\n0.750000 0.958502 0.249471 Sn\n0.250000 0.041498 0.750529 Sn\n0.750000 0.070383 0.997070 Sb\n0.250000 0.929617 0.002930 Sb\n0.750000 0.570383 0.502930 Sb\n0.250000 0.429617 0.497070 Sb\n0.750000 0.934848 0.855915 Sb\n0.250000 0.565152 0.355915 Sb\n0.250000 0.065152 0.144085 Sb\n0.750000 0.434848 0.644085 Sb\n0.750000 0.338840 0.922016 Sb\n0.250000 0.661160 0.077984 Sb\n0.750000 0.838840 0.577984 Sb\n0.250000 0.161160 0.422016 Sb\n0.750000 0.199040 0.497638 Sb\n0.250000 0.800960 0.502362 Sb\n0.750000 0.699040 0.002362 Sb\n0.250000 0.300960 0.997638 Sb\n0.750000 0.151032 0.303338 Sb\n0.250000 0.848968 0.696662 Sb\n0.750000 0.651032 0.196662 Sb\n0.250000 0.348968 0.803338 Sb\n0.750000 0.115983 0.684967 Sb\n0.250000 0.884017 0.315033 Sb\n0.750000 0.615983 0.815033 Sb\n0.250000 0.384017 0.184967 Sb\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"Sb"
],
"chemical_system": "Ba-Sb-Sn",
"density": 5.90959797064918,
"density_atomic": 0.028756342195076442,
"volume": 1530.0972460792848,
"volume_molar": 20.941956800858666,
"formula_full": "Ba8 Sn12 Sb24",
"formula_reduced": "Ba2(SnSb2)3",
"formula_anonymous": "A2B3C6",
"energy": -185.52805175,
"energy_per_atom": -4.216546630681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.92005175,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0453526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.147000Z",
"spacegroup": 62
},
{
"id": "mp-1207022",
"created_at": "2022-09-04T14:39:11.324167Z",
"structure_string": "K1 P2 Ru2\n1.0\n-2.027840 2.027840 6.345275\n2.027840 -2.027840 6.345275\n2.027840 2.027840 -6.345275\nK P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.337313 0.337313 0.000000 P\n0.662687 0.662687 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"P",
"Ru"
],
"chemical_system": "K-P-Ru",
"density": 4.823698752218254,
"density_atomic": 0.04790625184331409,
"volume": 104.37051131350015,
"volume_molar": 12.570678206461405,
"formula_full": "K1 P2 Ru2",
"formula_reduced": "K(PRu)2",
"formula_anonymous": "AB2C2",
"energy": -33.64706022,
"energy_per_atom": -6.729412044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.64706022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.923000Z",
"spacegroup": 139
}
]
}