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=93",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=91",
"results": [
{
"id": "mp-1184544",
"created_at": "2022-09-04T14:39:59.836644Z",
"structure_string": "Gd1 Np3\n1.0\n4.609486 0.000000 0.000000\n0.000000 4.609486 0.000000\n0.000000 0.000000 4.609486\nGd Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.500000 Np\n0.000000 0.500000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Gd",
"Np"
],
"chemical_system": "Gd-Np",
"density": 14.720968677834307,
"density_atomic": 0.040841575828208666,
"volume": 97.9394139154949,
"volume_molar": 14.745123413775325,
"formula_full": "Gd1 Np3",
"formula_reduced": "GdNp3",
"formula_anonymous": "AB3",
"energy": -50.21958543,
"energy_per_atom": -12.5548963575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.21958543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6392195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.141000Z",
"spacegroup": 221
},
{
"id": "mp-1375060",
"created_at": "2022-09-04T14:39:59.840223Z",
"structure_string": "Ca1 La2 Mn2 Fe2 O12\n1.0\n5.452229 0.000000 0.000000\n0.026054 5.480216 0.000000\n0.007942 0.024969 7.716009\nCa La Mn Fe O\n1 2 2 2 12\ndirect\n0.025724 0.000312 0.250036 Ca\n0.983460 0.993905 0.749103 La\n0.522705 0.494895 0.250682 La\n0.499068 0.999008 0.503621 Mn\n0.004818 0.496181 0.996093 Mn\n0.499147 0.001204 0.994645 Fe\n0.007647 0.496229 0.504998 Fe\n0.987397 0.560118 0.247860 O\n0.781929 0.224651 0.034479 O\n0.776537 0.218733 0.465892 O\n0.739801 0.732126 0.974843 O\n0.731477 0.735831 0.525979 O\n0.499610 0.054499 0.746676 O\n0.501504 0.941433 0.251869 O\n0.268133 0.260558 0.457121 O\n0.265044 0.268243 0.044245 O\n0.218241 0.786085 0.514687 O\n0.212154 0.783113 0.984325 O\n0.009956 0.442475 0.752663 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-Mn-O",
"density": 5.268269253401182,
"density_atomic": 0.08241174511571014,
"volume": 230.54966222742965,
"volume_molar": 7.307381674231771,
"formula_full": "Ca1 La2 Mn2 Fe2 O12",
"formula_reduced": "CaLa2Mn2(FeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -151.70413402999998,
"energy_per_atom": -7.984428106842104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.61213403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9986935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.418000Z",
"spacegroup": 1
},
{
"id": "mp-1228807",
"created_at": "2022-09-04T14:39:59.842749Z",
"structure_string": "Al1 V6 Ga1\n1.0\n0.000000 4.799259 0.000000\n0.000000 0.000000 4.799259\n4.799259 0.000000 0.000000\nAl V Ga\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.746954 0.000000 V\n0.253046 0.000000 0.500000 V\n0.000000 0.500000 0.746954 V\n0.500000 0.253046 0.000000 V\n0.746954 0.000000 0.500000 V\n0.000000 0.500000 0.253046 V\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"V",
"Ga"
],
"chemical_system": "Al-Ga-V",
"density": 6.04413782018833,
"density_atomic": 0.07237147482831614,
"volume": 110.54078998635953,
"volume_molar": 8.321152462743195,
"formula_full": "Al1 V6 Ga1",
"formula_reduced": "AlV6Ga",
"formula_anonymous": "ABC6",
"energy": -62.52669909,
"energy_per_atom": -7.81583738625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.52669909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7611609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.811000Z",
"spacegroup": 200
},
{
"id": "mp-1194190",
"created_at": "2022-09-04T14:39:59.844834Z",
"structure_string": "Ba6 Bi2 Ir4 O18\n1.0\n5.183904 3.014927 0.000000\n-5.183904 3.014927 0.000000\n0.000000 0.528000 14.970404\nBa Bi Ir O\n6 2 4 18\ndirect\n0.992956 0.007044 0.250000 Ba\n0.007044 0.992956 0.750000 Ba\n0.325131 0.659681 0.094739 Ba\n0.340319 0.674869 0.405261 Ba\n0.674869 0.340319 0.905261 Ba\n0.659681 0.325131 0.594739 Ba\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.352560 0.679156 0.834272 Ir\n0.320844 0.647440 0.665728 Ir\n0.647440 0.320844 0.165728 Ir\n0.679156 0.352560 0.334272 Ir\n0.504737 0.495263 0.250000 O\n0.495263 0.504737 0.750000 O\n0.787844 0.140668 0.092542 O\n0.859332 0.212156 0.407458 O\n0.212156 0.859332 0.907458 O\n0.140668 0.787844 0.592542 O\n0.972880 0.495299 0.239087 O\n0.504701 0.027120 0.260913 O\n0.027120 0.504701 0.760913 O\n0.495299 0.972880 0.739087 O\n0.317897 0.138922 0.101952 O\n0.861078 0.682103 0.398048 O\n0.682103 0.861078 0.898048 O\n0.138922 0.317897 0.601952 O\n0.399059 0.218370 0.427293 O\n0.781630 0.600941 0.072707 O\n0.600941 0.781630 0.572707 O\n0.218370 0.399059 0.927293 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"Ir",
"O"
],
"chemical_system": "Ba-Bi-Ir-O",
"density": 8.15735268974874,
"density_atomic": 0.06410973578629704,
"volume": 467.94764682858465,
"volume_molar": 9.393488658375015,
"formula_full": "Ba6 Bi2 Ir4 O18",
"formula_reduced": "Ba3BiIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -206.79391454,
"energy_per_atom": -6.893130484666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.42791454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1825185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.247000Z",
"spacegroup": 15
},
{
"id": "mp-605856",
"created_at": "2022-09-04T14:39:59.845340Z",
"structure_string": "Fe8 Te12 O36\n1.0\n5.353012 0.000000 0.000000\n0.000000 7.935736 0.000000\n0.000000 0.000000 18.022050\nFe Te O\n8 12 36\ndirect\n0.708025 0.800904 0.564753 Fe\n0.791975 0.300904 0.935247 Fe\n0.291975 0.199096 0.435247 Fe\n0.291975 0.199096 0.064753 Fe\n0.208025 0.699096 0.435247 Fe\n0.791975 0.300904 0.564753 Fe\n0.708025 0.800904 0.935247 Fe\n0.208025 0.699096 0.064753 Fe\n0.187957 0.618361 0.873680 Te\n0.312043 0.118361 0.626320 Te\n0.223941 0.162154 0.250000 Te\n0.812043 0.381639 0.373680 Te\n0.687957 0.881639 0.373680 Te\n0.276059 0.662154 0.250000 Te\n0.776059 0.837846 0.750000 Te\n0.723941 0.337846 0.750000 Te\n0.312043 0.118361 0.873680 Te\n0.187957 0.618361 0.626320 Te\n0.687957 0.881639 0.126320 Te\n0.812043 0.381639 0.126320 Te\n0.524316 0.663105 0.123278 O\n0.459032 0.873413 0.250000 O\n0.877107 0.815946 0.463983 O\n0.975684 0.163105 0.123278 O\n0.975684 0.163105 0.376722 O\n0.109759 0.453573 0.428811 O\n0.040968 0.373413 0.250000 O\n0.024316 0.836895 0.623278 O\n0.475684 0.336895 0.876722 O\n0.122893 0.184054 0.536017 O\n0.377107 0.684054 0.536017 O\n0.452029 0.223106 0.329406 O\n0.390241 0.953573 0.071189 O\n0.452029 0.223106 0.170594 O\n0.952029 0.276894 0.829406 O\n0.890241 0.546427 0.571189 O\n0.877107 0.815946 0.036017 O\n0.609759 0.046427 0.571189 O\n0.540968 0.126587 0.750000 O\n0.547971 0.776894 0.670594 O\n0.622893 0.315946 0.463983 O\n0.547971 0.776894 0.829406 O\n0.609759 0.046427 0.928811 O\n0.622893 0.315946 0.036017 O\n0.890241 0.546427 0.928811 O\n0.952029 0.276894 0.670594 O\n0.377107 0.684054 0.963983 O\n0.122893 0.184054 0.963983 O\n0.475684 0.336895 0.623278 O\n0.959032 0.626587 0.750000 O\n0.047971 0.723106 0.329406 O\n0.047971 0.723106 0.170594 O\n0.024316 0.836895 0.876722 O\n0.390241 0.953573 0.428811 O\n0.109759 0.453573 0.071189 O\n0.524316 0.663105 0.376722 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-O-Te",
"density": 5.53949145379612,
"density_atomic": 0.07314731819553344,
"volume": 765.578306648288,
"volume_molar": 8.232893438282918,
"formula_full": "Fe8 Te12 O36",
"formula_reduced": "Fe2(TeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -371.31761183,
"energy_per_atom": -6.630671639821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.53761183,
"band_gap": 1.6098,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.062000Z",
"spacegroup": 62
},
{
"id": "mp-736542",
"created_at": "2022-09-04T14:39:59.852372Z",
"structure_string": "K12 Al8 Si16 O52\n1.0\n10.167634 0.000000 0.000000\n0.000000 8.527511 0.000000\n0.000000 0.076559 15.484360\nK Al Si O\n12 8 16 52\ndirect\n0.448632 0.753412 0.052122 K\n0.948632 0.246588 0.447878 K\n0.551368 0.246588 0.947878 K\n0.051368 0.753412 0.552122 K\n0.450516 0.753824 0.326479 K\n0.950516 0.246176 0.173521 K\n0.549484 0.246176 0.673521 K\n0.049484 0.753824 0.826479 K\n0.442835 0.748126 0.601214 K\n0.942835 0.251874 0.898786 K\n0.557165 0.251874 0.398786 K\n0.057165 0.748126 0.101214 K\n0.387182 0.932348 0.841384 Al\n0.887182 0.067652 0.658616 Al\n0.612818 0.067652 0.158616 Al\n0.112818 0.932348 0.341384 Al\n0.310815 0.443500 0.184270 Al\n0.810815 0.556500 0.315730 Al\n0.689185 0.556500 0.815730 Al\n0.189185 0.443500 0.684270 Al\n0.290926 0.436157 0.488843 Si\n0.790926 0.563843 0.011157 Si\n0.709074 0.563843 0.511157 Si\n0.209074 0.436157 0.988843 Si\n0.288763 0.063189 0.494187 Si\n0.788763 0.936811 0.005813 Si\n0.711237 0.936811 0.505813 Si\n0.211237 0.063189 0.994187 Si\n0.305840 0.054731 0.188010 Si\n0.805840 0.945269 0.311990 Si\n0.694160 0.945269 0.811990 Si\n0.194160 0.054731 0.688010 Si\n0.382713 0.559750 0.837014 Si\n0.882713 0.440250 0.662986 Si\n0.617287 0.440250 0.162986 Si\n0.117287 0.559750 0.337014 Si\n0.326026 0.249333 0.501110 O\n0.826026 0.750667 0.998890 O\n0.673974 0.750667 0.498890 O\n0.173974 0.249333 0.001110 O\n0.274997 0.949972 0.757486 O\n0.774997 0.050028 0.742514 O\n0.725003 0.050028 0.242514 O\n0.225003 0.949972 0.257486 O\n0.776219 0.444215 0.740441 O\n0.276219 0.555785 0.759559 O\n0.223781 0.555785 0.259559 O\n0.723781 0.444215 0.240441 O\n0.412600 0.965124 0.454327 O\n0.912600 0.034876 0.045673 O\n0.587400 0.034876 0.545673 O\n0.087400 0.965124 0.954327 O\n0.458742 0.995758 0.191983 O\n0.958742 0.004242 0.308017 O\n0.541258 0.004242 0.808017 O\n0.041258 0.995758 0.691983 O\n0.475452 0.509887 0.193941 O\n0.975452 0.490113 0.306059 O\n0.524548 0.490113 0.806059 O\n0.024548 0.509887 0.693941 O\n0.918403 0.473937 0.052836 O\n0.418403 0.526063 0.447164 O\n0.081597 0.526063 0.947164 O\n0.581597 0.473937 0.552836 O\n0.287090 0.241797 0.200320 O\n0.787090 0.758203 0.299680 O\n0.712910 0.758203 0.799680 O\n0.212910 0.241797 0.700320 O\n0.333543 0.447678 0.919756 O\n0.833543 0.552322 0.580244 O\n0.666457 0.552322 0.080244 O\n0.166457 0.447678 0.419756 O\n0.341552 0.038838 0.934409 O\n0.841552 0.961162 0.565591 O\n0.658448 0.961162 0.065591 O\n0.158448 0.038838 0.434409 O\n0.898944 0.263757 0.624497 O\n0.398944 0.736243 0.875503 O\n0.101056 0.736243 0.375503 O\n0.601056 0.263757 0.124497 O\n0.243621 0.508221 0.580826 O\n0.743621 0.491779 0.919174 O\n0.756379 0.491779 0.419174 O\n0.256379 0.508221 0.080826 O\n0.253075 0.998340 0.592168 O\n0.753075 0.001660 0.907832 O\n0.746925 0.001660 0.407832 O\n0.246925 0.998340 0.092168 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.4320841601989827,
"density_atomic": 0.06554615480459985,
"volume": 1342.5654069615139,
"volume_molar": 9.18763393207832,
"formula_full": "K12 Al8 Si16 O52",
"formula_reduced": "K3Al2Si4O13",
"formula_anonymous": "A2B3C4D13",
"energy": -654.7034560300001,
"energy_per_atom": -7.43981200034091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.97945603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.720000Z",
"spacegroup": 14
},
{
"id": "mp-1307826",
"created_at": "2022-09-04T14:39:59.855990Z",
"structure_string": "Li2 Co6 O12\n1.0\n4.255413 2.415888 -0.013819\n1.383506 -0.800690 9.990127\n0.035671 -4.893490 -0.012411\nLi Co O\n2 6 12\ndirect\n0.330279 0.998995 0.664788 Li\n0.835275 0.501005 0.169661 Li\n0.083231 0.750000 0.416765 Co\n0.750747 0.750006 0.749247 Co\n0.416125 0.749997 0.083885 Co\n0.583403 0.250000 0.916596 Co\n0.249151 0.249999 0.250822 Co\n0.917614 0.249998 0.582409 Co\n0.981222 0.145577 0.314536 O\n0.452741 0.653343 0.782493 O\n0.185537 0.354420 0.518697 O\n0.717571 0.846662 0.047201 O\n0.891239 0.346595 0.893515 O\n0.387306 0.847229 0.396574 O\n0.275588 0.153323 0.939724 O\n0.781777 0.653317 0.442323 O\n0.606377 0.153413 0.608821 O\n0.103336 0.652776 0.112757 O\n0.560383 0.346658 0.224352 O\n0.057766 0.846688 0.718171 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.443613621731471,
"density_atomic": 0.09566152549462854,
"volume": 209.07046899563622,
"volume_molar": 6.2952589652546855,
"formula_full": "Li2 Co6 O12",
"formula_reduced": "Li(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -132.77438795,
"energy_per_atom": -6.6387193975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.70238795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0040614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.859000Z",
"spacegroup": 12
},
{
"id": "mp-1245892",
"created_at": "2022-09-04T14:40:22.716941Z",
"structure_string": "Pt1 C1 N2\n1.0\n1.371022 -2.830990 0.000000\n3.030310 3.215033 0.000000\n0.000000 0.000000 5.103016\nPt C N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 C\n0.500000 0.000000 0.258269 N\n0.500000 0.000000 0.741731 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pt",
"C",
"N"
],
"chemical_system": "C-N-Pt",
"density": 5.891045081366699,
"density_atomic": 0.06035811223136236,
"volume": 66.27112499256697,
"volume_molar": 9.977351075719806,
"formula_full": "Pt1 C1 N2",
"formula_reduced": "PtCN2",
"formula_anonymous": "ABC2",
"energy": -30.62803097,
"energy_per_atom": -7.6570077425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.90603097,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.499000Z",
"spacegroup": 65
},
{
"id": "mp-6475",
"created_at": "2022-09-04T14:39:59.885847Z",
"structure_string": "Na2 Zr4 P6 O24\n1.0\n8.094344 -4.471842 0.000000\n8.094344 4.471842 0.000000\n5.623807 0.000000 7.340883\nNa Zr P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.854889 0.854889 0.854889 Zr\n0.645111 0.645111 0.645111 Zr\n0.354889 0.354889 0.354889 Zr\n0.145111 0.145111 0.145111 Zr\n0.958955 0.250000 0.541045 P\n0.541045 0.958955 0.250000 P\n0.041045 0.750000 0.458955 P\n0.458955 0.041045 0.750000 P\n0.250000 0.541045 0.958955 P\n0.750000 0.458955 0.041045 P\n0.915694 0.280562 0.062618 O\n0.062618 0.915694 0.280562 O\n0.280562 0.062618 0.915694 O\n0.584306 0.437382 0.219438 O\n0.219438 0.584306 0.437382 O\n0.437382 0.219438 0.584306 O\n0.084306 0.719438 0.937382 O\n0.937382 0.084306 0.719438 O\n0.719438 0.937382 0.084306 O\n0.415694 0.562618 0.780562 O\n0.780562 0.415694 0.562618 O\n0.562618 0.780562 0.415694 O\n0.495808 0.880577 0.709131 O\n0.880577 0.709131 0.495808 O\n0.709131 0.495808 0.880577 O\n0.619423 0.004192 0.790869 O\n0.004192 0.790869 0.619423 O\n0.790869 0.619423 0.004192 O\n0.504192 0.119423 0.290869 O\n0.119423 0.290869 0.504192 O\n0.290869 0.504192 0.119423 O\n0.380577 0.995808 0.209131 O\n0.995808 0.209131 0.380577 O\n0.209131 0.380577 0.995808 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Zr",
"P",
"O"
],
"chemical_system": "Na-O-P-Zr",
"density": 3.0643651173804676,
"density_atomic": 0.06774170056097754,
"volume": 531.4304143810898,
"volume_molar": 8.889857665411252,
"formula_full": "Na2 Zr4 P6 O24",
"formula_reduced": "NaZr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -302.13244378,
"energy_per_atom": -8.392567882777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.64444378,
"band_gap": 3.8533,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.538000Z",
"spacegroup": 167
},
{
"id": "mp-531527",
"created_at": "2022-09-04T14:39:59.887765Z",
"structure_string": "Ba3 Ti20 O40\n1.0\n7.456423 7.166553 0.000000\n-7.456423 7.166553 0.000000\n0.000000 7.025147 7.305210\nBa Ti O\n3 20 40\ndirect\n0.366041 0.633959 0.000000 Ba\n0.633959 0.366041 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.262646 0.065726 0.182695 Ti\n0.065726 0.262646 0.182695 Ti\n0.153108 0.153108 0.508736 Ti\n0.655301 0.057648 0.469030 Ti\n0.057648 0.655301 0.469030 Ti\n0.659177 0.659177 0.181992 Ti\n0.449420 0.252361 0.483332 Ti\n0.252361 0.449420 0.483332 Ti\n0.873096 0.471266 0.180764 Ti\n0.471266 0.873096 0.180764 Ti\n0.528734 0.126904 0.819236 Ti\n0.126904 0.528734 0.819236 Ti\n0.747639 0.550580 0.516668 Ti\n0.550580 0.747639 0.516668 Ti\n0.340823 0.340823 0.818008 Ti\n0.942352 0.344699 0.530970 Ti\n0.344699 0.942352 0.530970 Ti\n0.846892 0.846892 0.491264 Ti\n0.934274 0.737354 0.817305 Ti\n0.737354 0.934274 0.817305 Ti\n0.038162 0.038162 0.282328 O\n0.097337 0.497855 0.051015 O\n0.497855 0.097337 0.051015 O\n0.302419 0.302419 0.051281 O\n0.057953 0.260005 0.380773 O\n0.260005 0.057953 0.380773 O\n0.345265 0.345265 0.348456 O\n0.541304 0.141171 0.355967 O\n0.141171 0.541304 0.355967 O\n0.060512 0.257234 0.642853 O\n0.257234 0.060512 0.642853 O\n0.438939 0.642789 0.279834 O\n0.642789 0.438939 0.279834 O\n0.841293 0.242750 0.285010 O\n0.242750 0.841293 0.285010 O\n0.894117 0.698176 0.051971 O\n0.698176 0.894117 0.051971 O\n0.143195 0.544486 0.615432 O\n0.544486 0.143195 0.615432 O\n0.342750 0.342750 0.620740 O\n0.657250 0.657250 0.379260 O\n0.455514 0.856805 0.384568 O\n0.856805 0.455514 0.384568 O\n0.301824 0.105883 0.948029 O\n0.105883 0.301824 0.948029 O\n0.757250 0.158707 0.714990 O\n0.158707 0.757250 0.714990 O\n0.561061 0.357211 0.720166 O\n0.357211 0.561061 0.720166 O\n0.742766 0.939488 0.357147 O\n0.939488 0.742766 0.357147 O\n0.858829 0.458696 0.644033 O\n0.458696 0.858829 0.644033 O\n0.654735 0.654735 0.651544 O\n0.739995 0.942047 0.619227 O\n0.942047 0.739995 0.619227 O\n0.697581 0.697581 0.948719 O\n0.502145 0.902663 0.948985 O\n0.902663 0.502145 0.948985 O\n0.961838 0.961838 0.717672 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.2735587452683985,
"density_atomic": 0.08069321041632134,
"volume": 780.734831034277,
"volume_molar": 7.463008013846402,
"formula_full": "Ba3 Ti20 O40",
"formula_reduced": "Ba3Ti20O40",
"formula_anonymous": "A3B20C40",
"energy": -580.85476232,
"energy_per_atom": -9.219916862222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.37476232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0017544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.826000Z",
"spacegroup": 12
},
{
"id": "mp-1194575",
"created_at": "2022-09-04T14:39:59.888735Z",
"structure_string": "Tb12 Zn4 Au20\n1.0\n3.767325 -7.597258 0.000000\n3.767325 7.597258 0.000000\n0.000000 0.000000 13.370644\nTb Zn Au\n12 4 20\ndirect\n0.928796 0.071204 0.250000 Tb\n0.071204 0.928796 0.750000 Tb\n0.320165 0.679835 0.250000 Tb\n0.679835 0.320165 0.750000 Tb\n0.630118 0.369882 0.462310 Tb\n0.369882 0.630118 0.537690 Tb\n0.630118 0.369882 0.037690 Tb\n0.369882 0.630118 0.962310 Tb\n0.882341 0.117659 0.950472 Tb\n0.117659 0.882341 0.049528 Tb\n0.882341 0.117659 0.549528 Tb\n0.117659 0.882341 0.450472 Tb\n0.720582 0.279418 0.250000 Zn\n0.279418 0.720582 0.750000 Zn\n0.532835 0.467165 0.250000 Zn\n0.467165 0.532835 0.750000 Zn\n0.318952 0.065064 0.250000 Au\n0.065064 0.318952 0.750000 Au\n0.681048 0.934936 0.750000 Au\n0.934936 0.681048 0.250000 Au\n0.568198 0.001847 0.396882 Au\n0.001847 0.568198 0.603118 Au\n0.568198 0.001847 0.103118 Au\n0.001847 0.568198 0.896882 Au\n0.431802 0.998153 0.603118 Au\n0.998153 0.431802 0.396882 Au\n0.431802 0.998153 0.896882 Au\n0.998153 0.431802 0.103118 Au\n0.687762 0.743406 0.394827 Au\n0.743406 0.687762 0.605173 Au\n0.687762 0.743406 0.105173 Au\n0.743406 0.687762 0.894827 Au\n0.312238 0.256594 0.605173 Au\n0.256594 0.312238 0.394827 Au\n0.312238 0.256594 0.894827 Au\n0.256594 0.312238 0.105173 Au\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tb",
"Zn",
"Au"
],
"chemical_system": "Au-Tb-Zn",
"density": 13.251984868163948,
"density_atomic": 0.047035982134149855,
"volume": 765.3714957482024,
"volume_molar": 12.803263558576155,
"formula_full": "Tb12 Zn4 Au20",
"formula_reduced": "Tb3ZnAu5",
"formula_anonymous": "AB3C5",
"energy": -154.76925122,
"energy_per_atom": -4.299145867222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.76925122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.533000Z",
"spacegroup": 63
},
{
"id": "mp-569965",
"created_at": "2022-09-04T14:39:59.893899Z",
"structure_string": "Ba24 Ge100\n1.0\n14.827302 0.000000 0.000000\n0.000000 14.827302 0.000000\n0.000000 0.000000 14.827302\nBa Ge\n24 100\ndirect\n0.559354 0.559354 0.559354 Ba\n0.810051 0.060051 0.125000 Ba\n0.939949 0.625000 0.689949 Ba\n0.059354 0.940646 0.440646 Ba\n0.060051 0.125000 0.810051 Ba\n0.625000 0.125000 0.375000 Ba\n0.375000 0.189949 0.560051 Ba\n0.189949 0.560051 0.375000 Ba\n0.309354 0.809354 0.690646 Ba\n0.875000 0.310051 0.439949 Ba\n0.875000 0.875000 0.875000 Ba\n0.310051 0.439949 0.875000 Ba\n0.689949 0.939949 0.625000 Ba\n0.439949 0.875000 0.310051 Ba\n0.125000 0.375000 0.625000 Ba\n0.190646 0.190646 0.190646 Ba\n0.625000 0.689949 0.939949 Ba\n0.125000 0.810051 0.060051 Ba\n0.440646 0.059354 0.940646 Ba\n0.560051 0.375000 0.189949 Ba\n0.375000 0.625000 0.125000 Ba\n0.690646 0.309354 0.809354 Ba\n0.940646 0.440646 0.059354 Ba\n0.809354 0.690646 0.309354 Ba\n0.397997 0.166353 0.333436 Ge\n0.674587 0.825413 0.174587 Ge\n0.934126 0.873611 0.238910 Ge\n0.325413 0.325413 0.325413 Ge\n0.542297 0.500056 0.797178 Ge\n0.047178 0.749944 0.292297 Ge\n0.707703 0.547178 0.750056 Ge\n0.292297 0.047178 0.749944 Ge\n0.583436 0.083647 0.147997 Ge\n0.580526 0.625000 0.330526 Ge\n0.166564 0.602003 0.666353 Ge\n0.249944 0.207703 0.952822 Ge\n0.373611 0.261090 0.065874 Ge\n0.184125 0.011090 0.623611 Ge\n0.457703 0.000056 0.702822 Ge\n0.169474 0.419474 0.125000 Ge\n0.042297 0.999944 0.202822 Ge\n0.123611 0.315874 0.988910 Ge\n0.825413 0.174587 0.674587 Ge\n0.011090 0.623611 0.184125 Ge\n0.261090 0.065874 0.373611 Ge\n0.375000 0.830526 0.919474 Ge\n0.315874 0.988910 0.123611 Ge\n0.999944 0.202822 0.042297 Ge\n0.083436 0.416353 0.852003 Ge\n0.702822 0.457703 0.000056 Ge\n0.219493 0.780507 0.280507 Ge\n0.957703 0.499944 0.297178 Ge\n0.666353 0.166564 0.602003 Ge\n0.280507 0.219493 0.780507 Ge\n0.919474 0.375000 0.830526 Ge\n0.376389 0.684125 0.488910 Ge\n0.749944 0.292297 0.047178 Ge\n0.416564 0.583647 0.352003 Ge\n0.952822 0.249944 0.207703 Ge\n0.452822 0.250056 0.792297 Ge\n0.030507 0.030507 0.030507 Ge\n0.333436 0.397997 0.166353 Ge\n0.738910 0.565874 0.126389 Ge\n0.126389 0.738910 0.565874 Ge\n0.797178 0.542297 0.500056 Ge\n0.416353 0.852003 0.083436 Ge\n0.352003 0.416564 0.583647 Ge\n0.625000 0.330526 0.580526 Ge\n0.988910 0.123611 0.315874 Ge\n0.815874 0.511090 0.876389 Ge\n0.792297 0.452822 0.250056 Ge\n0.565874 0.126389 0.738910 Ge\n0.873611 0.238910 0.934126 Ge\n0.666564 0.897997 0.333647 Ge\n0.647997 0.916564 0.916353 Ge\n0.102003 0.833647 0.833436 Ge\n0.297178 0.957703 0.499944 Ge\n0.575413 0.924587 0.075413 Ge\n0.924587 0.075413 0.575413 Ge\n0.969493 0.530507 0.469493 Ge\n0.166353 0.333436 0.397997 Ge\n0.174587 0.674587 0.825413 Ge\n0.780507 0.280507 0.219493 Ge\n0.547178 0.750056 0.707703 Ge\n0.511090 0.876389 0.815874 Ge\n0.761090 0.434125 0.626389 Ge\n0.623611 0.184125 0.011090 Ge\n0.626389 0.761090 0.434125 Ge\n0.500056 0.797178 0.542297 Ge\n0.083647 0.147997 0.583436 Ge\n0.583647 0.352003 0.416564 Ge\n0.897997 0.333647 0.666564 Ge\n0.830526 0.919474 0.375000 Ge\n0.075413 0.575413 0.924587 Ge\n0.434125 0.626389 0.761090 Ge\n0.065874 0.373611 0.261090 Ge\n0.333647 0.666564 0.897997 Ge\n0.875000 0.669474 0.080526 Ge\n0.750056 0.707703 0.547178 Ge\n0.469493 0.969493 0.530507 Ge\n0.202822 0.042297 0.999944 Ge\n0.207703 0.952822 0.249944 Ge\n0.833436 0.102003 0.833647 Ge\n0.876389 0.815874 0.511090 Ge\n0.125000 0.169474 0.419474 Ge\n0.238910 0.934126 0.873611 Ge\n0.916353 0.647997 0.916564 Ge\n0.499944 0.297178 0.957703 Ge\n0.916564 0.916353 0.647997 Ge\n0.250056 0.792297 0.452822 Ge\n0.488910 0.376389 0.684125 Ge\n0.147997 0.583436 0.083647 Ge\n0.669474 0.080526 0.875000 Ge\n0.833647 0.833436 0.102003 Ge\n0.684125 0.488910 0.376389 Ge\n0.852003 0.083436 0.416353 Ge\n0.330526 0.580526 0.625000 Ge\n0.080526 0.875000 0.669474 Ge\n0.530507 0.469493 0.969493 Ge\n0.719493 0.719493 0.719493 Ge\n0.000056 0.702822 0.457703 Ge\n0.602003 0.666353 0.166564 Ge\n0.424587 0.424587 0.424587 Ge\n0.419474 0.125000 0.169474 Ge\n",
"nsites": 124,
"nelements": 2,
"elements": [
"Ba",
"Ge"
],
"chemical_system": "Ba-Ge",
"density": 5.37923310545349,
"density_atomic": 0.03803954252166199,
"volume": 3259.7658063155463,
"volume_molar": 15.831264943763804,
"formula_full": "Ba24 Ge100",
"formula_reduced": "Ba6Ge25",
"formula_anonymous": "A6B25",
"energy": -531.86239256,
"energy_per_atom": -4.2892128432258065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.86239256,
"band_gap": 0.0823,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.7982135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.518000Z",
"spacegroup": 213
}
]
}