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=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=47",
"results": [
{
"id": "mp-729070",
"created_at": "2022-09-04T14:39:19.412559Z",
"structure_string": "Ba6 P12 O52\n1.0\n3.729248 10.280682 0.000000\n-3.729248 10.280682 0.000000\n0.000000 7.955231 14.608950\nBa P O\n6 12 52\ndirect\n0.609660 0.799555 0.725938 Ba\n0.200445 0.390340 0.774062 Ba\n0.390340 0.200445 0.274062 Ba\n0.799555 0.609660 0.225938 Ba\n0.273722 0.726278 0.750000 Ba\n0.726278 0.273722 0.250000 Ba\n0.755571 0.984787 0.782134 P\n0.015213 0.244429 0.717866 P\n0.244429 0.015213 0.217866 P\n0.984787 0.755571 0.282134 P\n0.365930 0.703750 0.377432 P\n0.296250 0.634070 0.122568 P\n0.634070 0.296250 0.622568 P\n0.703750 0.365930 0.877432 P\n0.782705 0.470621 0.571448 P\n0.529379 0.217295 0.928552 P\n0.217295 0.529379 0.428552 P\n0.470621 0.782705 0.071448 P\n0.962703 0.288699 0.626913 O\n0.711301 0.037297 0.873087 O\n0.037297 0.711301 0.373087 O\n0.288699 0.962703 0.126913 O\n0.969831 0.408173 0.726672 O\n0.591827 0.030169 0.773328 O\n0.030169 0.591827 0.273328 O\n0.408173 0.969831 0.226672 O\n0.216835 0.041860 0.723280 O\n0.958140 0.783165 0.776720 O\n0.783165 0.958140 0.276720 O\n0.041860 0.216835 0.223280 O\n0.542412 0.570225 0.833614 O\n0.429775 0.457588 0.666386 O\n0.457588 0.429775 0.166386 O\n0.570225 0.542412 0.333614 O\n0.801365 0.329573 0.938214 O\n0.670427 0.198635 0.561786 O\n0.198635 0.670427 0.061786 O\n0.329573 0.801365 0.438214 O\n0.365390 0.740345 0.061793 O\n0.259655 0.634610 0.438207 O\n0.634610 0.259655 0.938207 O\n0.740345 0.365390 0.561793 O\n0.622743 0.613888 0.131063 O\n0.386112 0.377257 0.368937 O\n0.377257 0.386112 0.868937 O\n0.613888 0.622743 0.631063 O\n0.855165 0.526906 0.476482 O\n0.473094 0.144835 0.023518 O\n0.144835 0.473094 0.523518 O\n0.526906 0.855165 0.976482 O\n0.866270 0.232762 0.797504 O\n0.767238 0.133730 0.702496 O\n0.133730 0.767238 0.202496 O\n0.232762 0.866270 0.297504 O\n0.504580 0.136335 0.597762 O\n0.863665 0.495420 0.902238 O\n0.495420 0.863665 0.402238 O\n0.136335 0.504580 0.097762 O\n0.035240 0.608062 0.015857 O\n0.391938 0.964760 0.484143 O\n0.964760 0.391938 0.984143 O\n0.608062 0.035240 0.515857 O\n0.645143 0.986811 0.129220 O\n0.013189 0.354857 0.370780 O\n0.354857 0.013189 0.870780 O\n0.986811 0.645143 0.629220 O\n0.980302 0.257396 0.038843 O\n0.742604 0.019698 0.461157 O\n0.019698 0.742604 0.961157 O\n0.257396 0.980302 0.538843 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.005679057922316,
"density_atomic": 0.06248932742024886,
"volume": 1120.1912852932612,
"volume_molar": 9.637070854516196,
"formula_full": "Ba6 P12 O52",
"formula_reduced": "Ba3(P3O13)2",
"formula_anonymous": "A3B6C26",
"energy": -454.60887225,
"energy_per_atom": -6.494412460714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.23687225,
"band_gap": 0.1422999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.326000Z",
"spacegroup": 15
},
{
"id": "mp-1237669",
"created_at": "2022-09-04T14:39:20.522522Z",
"structure_string": "Ce3 Se6\n1.0\n-2.452593 -4.248024 0.000000\n-2.452601 4.248020 0.000000\n0.000000 0.000000 -11.788662\nCe Se\n3 6\ndirect\n0.659802 0.000312 0.999819 Ce\n0.340510 0.340198 0.333153 Ce\n0.999688 0.659490 0.666486 Ce\n0.329133 0.333381 0.081168 Se\n0.004248 0.670867 0.414502 Se\n0.666619 0.995752 0.747835 Se\n0.995827 0.667150 0.919046 Se\n0.332850 0.328676 0.585712 Se\n0.671324 0.004173 0.252379 Se\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 6.04409965883544,
"density_atomic": 0.03663827751568956,
"volume": 245.64473578611722,
"volume_molar": 16.436746398411188,
"formula_full": "Ce3 Se6",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -55.92934443,
"energy_per_atom": -6.214371603333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.09734443,
"band_gap": 0.7241,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0390932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.847000Z",
"spacegroup": 154
},
{
"id": "mp-1216808",
"created_at": "2022-09-04T14:39:18.066082Z",
"structure_string": "Ti4 Nb4 Cr4 O24\n1.0\n4.704362 0.000068 -0.000033\n0.000135 9.408115 0.000007\n-0.000063 0.000006 9.086352\nTi Nb Cr O\n4 4 4 24\ndirect\n0.499985 0.250011 0.498171 Ti\n0.499982 0.750008 0.498169 Ti\n0.999981 0.999992 0.998156 Ti\n0.999974 0.499987 0.998155 Ti\n0.499994 0.250005 0.834304 Nb\n0.499985 0.750012 0.834307 Nb\n0.999992 0.999994 0.334287 Nb\n0.999989 0.499987 0.334288 Nb\n0.500003 0.749995 0.167211 Cr\n0.000009 0.500010 0.667216 Cr\n0.499982 0.249987 0.167216 Cr\n0.999995 0.000010 0.667204 Cr\n0.194252 0.402648 0.164905 O\n0.194256 0.902650 0.164905 O\n0.805750 0.097353 0.164900 O\n0.805746 0.597352 0.164900 O\n0.305800 0.152910 0.664841 O\n0.305798 0.652913 0.664843 O\n0.694205 0.347086 0.664846 O\n0.694201 0.847087 0.664847 O\n0.200358 0.400268 0.498108 O\n0.200362 0.900268 0.498106 O\n0.799656 0.099722 0.498109 O\n0.799657 0.599723 0.498110 O\n0.300479 0.150239 0.998137 O\n0.300483 0.650240 0.998138 O\n0.699539 0.349771 0.998135 O\n0.699538 0.849772 0.998136 O\n0.193613 0.403120 0.837227 O\n0.193614 0.903122 0.837226 O\n0.806401 0.096870 0.837228 O\n0.806398 0.596871 0.837229 O\n0.306118 0.153196 0.337112 O\n0.306125 0.653197 0.337111 O\n0.693890 0.346811 0.337108 O\n0.693892 0.846813 0.337109 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Nb-O-Ti",
"density": 4.769381444535038,
"density_atomic": 0.08951783973349975,
"volume": 402.1544767743979,
"volume_molar": 6.72730796222104,
"formula_full": "Ti4 Nb4 Cr4 O24",
"formula_reduced": "TiNbCrO6",
"formula_anonymous": "ABCD6",
"energy": -336.92517891,
"energy_per_atom": -9.3590327475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.44117891,
"band_gap": 1.6732,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.371000Z",
"spacegroup": 102
},
{
"id": "mp-1133299",
"created_at": "2022-09-04T14:39:17.148996Z",
"structure_string": "Ca2 V2 Si4 O12\n1.0\n5.203486 -0.014794 1.056770\n1.232050 6.657686 0.622282\n-0.041338 0.016016 6.799120\nCa V Si O\n2 2 4 12\ndirect\n0.750002 0.297660 0.702340 Ca\n0.250000 0.702346 0.297650 Ca\n0.749978 0.910319 0.089695 V\n0.250007 0.089618 0.910386 V\n0.264196 0.196555 0.381825 Si\n0.235808 0.618176 0.803447 Si\n0.764198 0.381828 0.196536 Si\n0.735803 0.803462 0.618172 Si\n0.502764 0.331187 0.368087 O\n0.997239 0.631912 0.668811 O\n0.497234 0.668823 0.631897 O\n0.002771 0.368105 0.331173 O\n0.173658 0.119676 0.609780 O\n0.326345 0.390219 0.880325 O\n0.826346 0.880330 0.390211 O\n0.673655 0.609786 0.119666 O\n0.846557 0.213802 0.029927 O\n0.653445 0.970074 0.786195 O\n0.346561 0.029931 0.213809 O\n0.153428 0.786193 0.970067 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"V",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-V",
"density": 3.4232700853931366,
"density_atomic": 0.0847718948712243,
"volume": 235.92724959589137,
"volume_molar": 7.103935530930555,
"formula_full": "Ca2 V2 Si4 O12",
"formula_reduced": "CaV(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -166.02158986,
"energy_per_atom": -8.301079493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.37758986,
"band_gap": 1.4277000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.905000Z",
"spacegroup": 15
},
{
"id": "mp-1228253",
"created_at": "2022-09-04T14:39:18.072999Z",
"structure_string": "Ba4 La1 Pr1 Cu6 O14\n1.0\n3.905432 0.000000 0.000000\n0.000000 3.977981 0.000000\n0.000000 0.000000 23.854019\nBa La Pr Cu O\n4 1 1 6 14\ndirect\n0.500000 0.500000 0.839503 Ba\n0.500000 0.500000 0.339312 Ba\n0.500000 0.500000 0.160497 Ba\n0.500000 0.500000 0.660688 Ba\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.922583 Cu\n0.000000 0.000000 0.421897 Cu\n0.000000 0.000000 0.077417 Cu\n0.000000 0.000000 0.578103 Cu\n0.000000 0.000000 0.750035 Cu\n0.000000 0.000000 0.249965 Cu\n0.000000 0.000000 0.828909 O\n0.000000 0.000000 0.328778 O\n0.000000 0.000000 0.171091 O\n0.000000 0.000000 0.671222 O\n0.000000 0.500000 0.750107 O\n0.000000 0.500000 0.249893 O\n0.500000 0.000000 0.935488 O\n0.500000 0.000000 0.434588 O\n0.500000 0.000000 0.064512 O\n0.500000 0.000000 0.565412 O\n0.000000 0.500000 0.934504 O\n0.000000 0.500000 0.433540 O\n0.000000 0.500000 0.065496 O\n0.000000 0.500000 0.566460 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ba",
"La",
"Pr",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-O-Pr",
"density": 6.427211818969123,
"density_atomic": 0.07015845267663087,
"volume": 370.58970099921197,
"volume_molar": 8.583628244706027,
"formula_full": "Ba4 La1 Pr1 Cu6 O14",
"formula_reduced": "Ba4LaPr(Cu3O7)2",
"formula_anonymous": "ABC4D6E14",
"energy": -167.34173694999998,
"energy_per_atom": -6.436220651923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.72373695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.076000Z",
"spacegroup": 47
},
{
"id": "mp-1041027",
"created_at": "2022-09-04T14:39:18.084766Z",
"structure_string": "Sn4 P8 O28\n1.0\n8.836094 0.000000 0.000000\n0.000000 7.056762 0.000000\n0.000000 2.845866 9.108530\nSn P O\n4 8 28\ndirect\n0.071555 0.697280 0.200396 Sn\n0.428445 0.697280 0.700396 Sn\n0.571555 0.302720 0.299604 Sn\n0.928445 0.302720 0.799604 Sn\n0.716725 0.532350 0.530014 P\n0.240379 0.091109 0.244638 P\n0.740379 0.908891 0.255362 P\n0.259621 0.091109 0.744638 P\n0.783275 0.532350 0.030014 P\n0.759621 0.908891 0.755362 P\n0.216725 0.467650 0.969986 P\n0.283275 0.467650 0.469986 P\n0.127254 0.500802 0.392551 O\n0.214550 0.256665 0.081987 O\n0.264099 0.896019 0.699277 O\n0.087742 0.112342 0.779156 O\n0.872746 0.499198 0.607449 O\n0.785450 0.743335 0.918013 O\n0.202947 0.629973 0.047777 O\n0.911771 0.521192 0.140922 O\n0.587742 0.887658 0.720844 O\n0.702947 0.370027 0.452223 O\n0.372746 0.500802 0.892551 O\n0.869912 0.881092 0.648093 O\n0.627254 0.499198 0.107449 O\n0.735901 0.103981 0.300723 O\n0.411771 0.478808 0.359078 O\n0.797053 0.370027 0.952223 O\n0.912258 0.887658 0.220844 O\n0.235901 0.896019 0.199277 O\n0.130088 0.118908 0.351907 O\n0.588229 0.521192 0.640922 O\n0.285450 0.256665 0.581987 O\n0.297053 0.629973 0.547777 O\n0.088229 0.478808 0.859078 O\n0.412258 0.112342 0.279156 O\n0.714550 0.743335 0.418013 O\n0.630088 0.881092 0.148093 O\n0.764099 0.103981 0.800723 O\n0.369912 0.118908 0.851907 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.422539422216509,
"density_atomic": 0.07042808836970399,
"volume": 567.9552139769106,
"volume_molar": 8.55076560986219,
"formula_full": "Sn4 P8 O28",
"formula_reduced": "SnP2O7",
"formula_anonymous": "AB2C7",
"energy": -292.3013059,
"energy_per_atom": -7.3075326474999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.0653059,
"band_gap": 1.8744,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.409000Z",
"spacegroup": 14
},
{
"id": "mp-1210776",
"created_at": "2022-09-04T14:39:16.584057Z",
"structure_string": "Nd20 Ti20 O68\n1.0\n5.494989 0.000000 0.000000\n0.000000 7.783784 0.000000\n0.000000 3.921672 31.704670\nNd Ti O\n20 20 68\ndirect\n0.495299 0.790685 0.416755 Nd\n0.504701 0.209315 0.583245 Nd\n0.995299 0.209315 0.083245 Nd\n0.004701 0.790685 0.916755 Nd\n0.496712 0.700080 0.597352 Nd\n0.503288 0.299920 0.402648 Nd\n0.996712 0.299920 0.902648 Nd\n0.003288 0.700080 0.097352 Nd\n0.492056 0.745720 0.007451 Nd\n0.507944 0.254280 0.992549 Nd\n0.992056 0.254280 0.492549 Nd\n0.007944 0.745720 0.507451 Nd\n0.466835 0.642664 0.202899 Nd\n0.533165 0.357336 0.797101 Nd\n0.966835 0.357336 0.297101 Nd\n0.033165 0.642664 0.702899 Nd\n0.897699 0.858373 0.279181 Nd\n0.102301 0.141627 0.720819 Nd\n0.397699 0.141627 0.220819 Nd\n0.602301 0.858373 0.779181 Nd\n0.488767 0.952527 0.092986 Ti\n0.511233 0.047473 0.907014 Ti\n0.988767 0.047473 0.407014 Ti\n0.011233 0.952527 0.592986 Ti\n0.990431 0.545348 0.406110 Ti\n0.009569 0.454652 0.593890 Ti\n0.490431 0.454652 0.093890 Ti\n0.509569 0.545348 0.906110 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.957871 0.405215 0.178434 Ti\n0.042129 0.594785 0.821566 Ti\n0.457871 0.594785 0.321566 Ti\n0.542129 0.405215 0.678434 Ti\n0.966508 0.920292 0.176191 Ti\n0.033492 0.079708 0.823809 Ti\n0.466508 0.079708 0.323809 Ti\n0.533492 0.920292 0.676191 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.210940 0.976612 0.465092 O\n0.789060 0.023388 0.534908 O\n0.710940 0.023388 0.034908 O\n0.289060 0.976612 0.965092 O\n0.900152 0.662861 0.171602 O\n0.099848 0.337139 0.828398 O\n0.400152 0.337139 0.328398 O\n0.599848 0.662861 0.671602 O\n0.294522 0.869816 0.137859 O\n0.705478 0.130184 0.862141 O\n0.794522 0.130184 0.362141 O\n0.205478 0.869816 0.637859 O\n0.922405 0.751839 0.996375 O\n0.077595 0.248161 0.003625 O\n0.422405 0.248161 0.503625 O\n0.577595 0.751839 0.496375 O\n0.668930 0.595918 0.273755 O\n0.331070 0.404082 0.726245 O\n0.168930 0.404082 0.226245 O\n0.831070 0.595918 0.773755 O\n0.800549 0.506121 0.360964 O\n0.199451 0.493879 0.639036 O\n0.300549 0.493879 0.139036 O\n0.699451 0.506121 0.860964 O\n0.934843 0.794612 0.409717 O\n0.065157 0.205388 0.590283 O\n0.434843 0.205388 0.090283 O\n0.565157 0.794612 0.909717 O\n0.697638 0.918149 0.211381 O\n0.302362 0.081851 0.788619 O\n0.197638 0.081851 0.288619 O\n0.802362 0.918149 0.711381 O\n0.185462 0.869072 0.220872 O\n0.814538 0.130928 0.779128 O\n0.685462 0.130928 0.279128 O\n0.314538 0.869072 0.720872 O\n0.560033 0.834224 0.330647 O\n0.439967 0.165776 0.669353 O\n0.060033 0.165776 0.169353 O\n0.939967 0.834224 0.830647 O\n0.813788 0.419185 0.118776 O\n0.186212 0.580815 0.881224 O\n0.313788 0.580815 0.381224 O\n0.686212 0.419185 0.618776 O\n0.810244 0.962732 0.119235 O\n0.189756 0.037268 0.880765 O\n0.310244 0.037268 0.380765 O\n0.689756 0.962732 0.619235 O\n0.712488 0.488027 0.448098 O\n0.287512 0.511973 0.551902 O\n0.212488 0.511973 0.051902 O\n0.787512 0.488027 0.948098 O\n0.711317 0.442254 0.034709 O\n0.288683 0.557746 0.965291 O\n0.211317 0.557746 0.465291 O\n0.788683 0.442254 0.534709 O\n0.212718 0.936046 0.051474 O\n0.787282 0.063954 0.948526 O\n0.712718 0.063954 0.448526 O\n0.287282 0.936046 0.551474 O\n0.674552 0.368006 0.204623 O\n0.325448 0.631994 0.795377 O\n0.174552 0.631994 0.295377 O\n0.825448 0.368006 0.704623 O\n0.579368 0.709812 0.080495 O\n0.420632 0.290188 0.919505 O\n0.079368 0.290188 0.419505 O\n0.920632 0.709812 0.580495 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 6.037087058620953,
"density_atomic": 0.07964213891719318,
"volume": 1356.06604077135,
"volume_molar": 7.561500534612008,
"formula_full": "Nd20 Ti20 O68",
"formula_reduced": "Nd5Ti5O17",
"formula_anonymous": "A5B5C17",
"energy": -989.89754713,
"energy_per_atom": -9.165718028981482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -943.18154713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4447384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.047000Z",
"spacegroup": 14
},
{
"id": "mp-37520",
"created_at": "2022-09-04T14:39:18.093235Z",
"structure_string": "Ca2 Pr4 Te8\n1.0\n-4.791358 4.791358 4.838610\n4.791358 -4.791358 4.838610\n4.791358 4.791358 -4.838610\nCa Pr Te\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500734 0.125000 0.875734 Pr\n0.875000 0.750734 0.375734 Pr\n0.249266 0.625000 0.124266 Pr\n0.375000 0.499266 0.624266 Pr\n0.976183 0.374884 0.247801 Te\n0.478382 0.377082 0.252199 Te\n0.625116 0.872918 0.601300 Te\n0.124884 0.226183 0.747801 Te\n0.773817 0.521618 0.898700 Te\n0.622918 0.875116 0.101300 Te\n0.271618 0.023817 0.398700 Te\n0.127082 0.728382 0.752199 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Pr",
"Te"
],
"chemical_system": "Ca-Pr-Te",
"density": 6.220963288217694,
"density_atomic": 0.031508678032335716,
"volume": 444.32203679356303,
"volume_molar": 19.112641773862396,
"formula_full": "Ca2 Pr4 Te8",
"formula_reduced": "Ca(PrTe2)2",
"formula_anonymous": "AB2C4",
"energy": -72.62416936000001,
"energy_per_atom": -5.187440668571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.24816936,
"band_gap": 1.1032000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.842000Z",
"spacegroup": 122
},
{
"id": "mp-730208",
"created_at": "2022-09-04T14:39:17.159588Z",
"structure_string": "Rb2 Pd1\n1.0\n2.896128 4.969618 0.000000\n-2.896128 4.969618 0.000000\n0.000000 3.250255 4.883198\nRb Pd\n2 1\ndirect\n0.249424 0.249424 0.255405 Rb\n0.750576 0.750576 0.744595 Rb\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Rb",
"Pd"
],
"chemical_system": "Pd-Rb",
"density": 3.276505846501684,
"density_atomic": 0.02134254301923045,
"volume": 140.56431781802596,
"volume_molar": 28.216603591117615,
"formula_full": "Rb2 Pd1",
"formula_reduced": "Rb2Pd",
"formula_anonymous": "AB2",
"energy": -6.836485640000001,
"energy_per_atom": -2.278828546666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.836485640000001,
"band_gap": 0.841,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.825000Z",
"spacegroup": 166
},
{
"id": "mp-1027671",
"created_at": "2022-09-04T14:39:18.096247Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.625720 -2.815830 0.000000\n1.625720 2.815830 0.000000\n0.000000 0.000000 36.892231\nMo W Se S\n2 2 4 4\ndirect\n0.000000 0.000000 0.093898 Mo\n0.333333 0.666667 0.281803 Mo\n0.000000 0.000000 0.469664 W\n0.333333 0.666667 0.657540 W\n0.000000 0.000000 0.327869 Se\n0.333333 0.666667 0.047809 Se\n0.333333 0.666667 0.140003 Se\n0.000000 0.000000 0.235738 Se\n0.000000 0.000000 0.699605 S\n0.333333 0.666667 0.427615 S\n0.333333 0.666667 0.511730 S\n0.000000 0.000000 0.615472 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.934221239482261,
"density_atomic": 0.03552745932536425,
"volume": 337.7669055955486,
"volume_molar": 16.950665413050213,
"formula_full": "Mo2 W2 Se4 S4",
"formula_reduced": "MoW(SeS)2",
"formula_anonymous": "ABC2D2",
"energy": -90.813739,
"energy_per_atom": -7.5678115833333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.913739,
"band_gap": 0.9956999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.456000Z",
"spacegroup": 156
},
{
"id": "mp-756713",
"created_at": "2022-09-04T14:39:18.135743Z",
"structure_string": "Li5 Cr2 Co5 O12\n1.0\n4.467356 2.550828 0.000000\n-4.467356 2.550828 0.000000\n0.000000 1.770141 9.694782\nLi Cr Co O\n5 2 5 12\ndirect\n0.828774 0.670843 0.754844 Li\n0.675403 0.825412 0.241329 Li\n0.329157 0.171226 0.245156 Li\n0.174588 0.324597 0.758671 Li\n0.086511 0.913489 0.000000 Li\n0.752989 0.247011 0.000000 Cr\n0.244785 0.755215 0.500000 Cr\n0.914318 0.085682 0.500000 Co\n0.003765 0.508519 0.243779 Co\n0.491481 0.996235 0.756221 Co\n0.577804 0.422196 0.500000 Co\n0.422369 0.577631 0.000000 Co\n0.047901 0.232668 0.119201 O\n0.767332 0.952099 0.880799 O\n0.864669 0.386573 0.615100 O\n0.613427 0.135331 0.384900 O\n0.704341 0.526391 0.116263 O\n0.473609 0.295659 0.883737 O\n0.527726 0.709650 0.615370 O\n0.290350 0.472274 0.384630 O\n0.396955 0.867479 0.115500 O\n0.132521 0.603045 0.884500 O\n0.219113 0.039890 0.620849 O\n0.960110 0.780887 0.379151 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.699770162363405,
"density_atomic": 0.10862041563004987,
"volume": 220.95293836603946,
"volume_molar": 5.544207067399559,
"formula_full": "Li5 Cr2 Co5 O12",
"formula_reduced": "Li5Cr2Co5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -163.20250878000002,
"energy_per_atom": -6.800104532500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.77050878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1115823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.688000Z",
"spacegroup": 5
},
{
"id": "mp-1226212",
"created_at": "2022-09-04T14:39:19.022878Z",
"structure_string": "Cr1 Ni1 Sb2\n1.0\n2.013581 -3.487625 0.000000\n2.013581 3.487625 0.000000\n0.000000 0.000000 5.444078\nCr Ni Sb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.269848 Sb\n0.666667 0.333333 0.730152 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"Sb"
],
"chemical_system": "Cr-Ni-Sb",
"density": 7.6922976564025065,
"density_atomic": 0.05231265595155706,
"volume": 76.46333238564887,
"volume_molar": 11.511823765126103,
"formula_full": "Cr1 Ni1 Sb2",
"formula_reduced": "CrNiSb2",
"formula_anonymous": "ABC2",
"energy": -24.28739063,
"energy_per_atom": -6.0718476575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.90339063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3327998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.367000Z",
"spacegroup": 164
}
]
}