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_stable&page=12188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12186",
"results": [
{
"id": "mp-1009753",
"created_at": "2022-09-04T14:42:59.806163Z",
"structure_string": "Sc1 Ge1\n1.0\n0.000000 3.113500 3.113500\n3.113500 0.000000 3.113500\n3.113500 3.113500 0.000000\nSc Ge\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Ge\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sc",
"Ge"
],
"chemical_system": "Ge-Sc",
"density": 3.2349287240932387,
"density_atomic": 0.03313243768505996,
"volume": 60.363804770750015,
"volume_molar": 18.175966456930805,
"formula_full": "Sc1 Ge1",
"formula_reduced": "ScGe",
"formula_anonymous": "AB",
"energy": -10.45199124,
"energy_per_atom": -5.22599562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.45199124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.124000Z",
"spacegroup": 216
},
{
"id": "mp-766112",
"created_at": "2022-09-04T14:42:59.816575Z",
"structure_string": "Li8 Mn2 V6 P16 O56\n1.0\n8.408652 0.000000 0.000000\n0.000000 4.979700 0.000000\n0.000000 0.638782 26.775873\nLi Mn V P O\n8 2 6 16 56\ndirect\n0.362618 0.159681 0.329991 Li\n0.357674 0.158188 0.831945 Li\n0.860458 0.340408 0.418383 Li\n0.862315 0.337827 0.917073 Li\n0.362315 0.662173 0.082927 Li\n0.360458 0.659592 0.581617 Li\n0.857674 0.841812 0.168055 Li\n0.862618 0.840319 0.670009 Li\n0.000035 0.149226 0.816288 Mn\n0.500035 0.850774 0.183712 Mn\n0.999944 0.149031 0.318163 V\n0.499547 0.351424 0.432040 V\n0.497087 0.349664 0.931953 V\n0.997087 0.650336 0.068047 V\n0.999547 0.648576 0.567960 V\n0.499944 0.850969 0.681837 V\n0.179491 0.138761 0.129373 P\n0.783683 0.172455 0.021747 P\n0.181282 0.138781 0.630676 P\n0.784987 0.171005 0.521896 P\n0.281005 0.331588 0.228677 P\n0.679491 0.359787 0.119324 P\n0.289524 0.331666 0.727938 P\n0.680744 0.361105 0.619572 P\n0.180744 0.638895 0.380428 P\n0.789524 0.668334 0.272062 P\n0.179491 0.640213 0.880676 P\n0.781005 0.668412 0.771323 P\n0.284987 0.828995 0.478104 P\n0.681282 0.861219 0.369324 P\n0.283683 0.827545 0.978253 P\n0.679491 0.861239 0.870627 P\n0.843290 0.002941 0.373060 O\n0.541983 0.054563 0.379005 O\n0.682845 0.103646 0.151154 O\n0.839515 0.997575 0.876699 O\n0.537192 0.051982 0.880019 O\n0.427051 0.152936 0.231225 O\n0.676499 0.097170 0.650839 O\n0.326557 0.117756 0.462521 O\n0.155431 0.216975 0.187381 O\n0.435444 0.143853 0.727106 O\n0.697990 0.191927 0.471750 O\n0.330265 0.118334 0.963545 O\n0.653905 0.274802 0.061658 O\n0.155734 0.222033 0.688388 O\n0.695177 0.193311 0.971715 O\n0.188877 0.306643 0.278176 O\n0.930494 0.358876 0.021466 O\n0.653987 0.280137 0.561821 O\n0.830446 0.380821 0.289342 O\n0.208325 0.317722 0.778328 O\n0.169261 0.407744 0.098753 O\n0.931238 0.358050 0.521652 O\n0.817384 0.380626 0.785315 O\n0.176968 0.401160 0.598851 O\n0.041244 0.445869 0.370916 O\n0.841752 0.509275 0.121412 O\n0.342609 0.497198 0.376597 O\n0.039811 0.453802 0.871580 O\n0.539811 0.546198 0.128420 O\n0.842609 0.502802 0.623403 O\n0.341752 0.490725 0.878588 O\n0.541244 0.554131 0.629084 O\n0.676968 0.598840 0.401149 O\n0.317384 0.619374 0.214685 O\n0.431238 0.641950 0.478348 O\n0.669261 0.592256 0.901247 O\n0.708325 0.682278 0.221672 O\n0.330446 0.619179 0.710658 O\n0.153987 0.719863 0.438179 O\n0.430494 0.641124 0.978534 O\n0.688877 0.693357 0.721824 O\n0.195177 0.806689 0.028285 O\n0.655734 0.777967 0.311612 O\n0.153905 0.725198 0.938342 O\n0.830265 0.881666 0.036455 O\n0.197990 0.808073 0.528250 O\n0.935444 0.856147 0.272894 O\n0.655431 0.783025 0.812619 O\n0.826557 0.882244 0.537479 O\n0.176499 0.902830 0.349161 O\n0.927051 0.847064 0.768775 O\n0.037192 0.948018 0.119981 O\n0.339515 0.002425 0.123301 O\n0.182845 0.896354 0.848846 O\n0.041983 0.945437 0.620995 O\n0.343290 0.997059 0.626940 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.758642505943425,
"density_atomic": 0.07848912252249238,
"volume": 1121.1744656055,
"volume_molar": 7.672580054993294,
"formula_full": "Li8 Mn2 V6 P16 O56",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -688.26105893,
"energy_per_atom": -7.821148396931818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -636.25305893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0331545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.442000Z",
"spacegroup": 4
},
{
"id": "mp-1185830",
"created_at": "2022-09-04T14:42:59.820299Z",
"structure_string": "Mg5 In1\n1.0\n1.609138 -8.339982 0.000000\n1.609138 8.339982 0.000000\n0.000000 0.000000 5.178810\nMg In\n5 1\ndirect\n0.000607 0.999393 0.000000 Mg\n0.333730 0.666270 0.000000 Mg\n0.665408 0.334592 0.000000 Mg\n0.445387 0.554613 0.500000 Mg\n0.110808 0.889192 0.500000 Mg\n0.777398 0.222602 0.500000 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 2.8234068470714866,
"density_atomic": 0.04316511204906803,
"volume": 139.00114502609162,
"volume_molar": 13.951407685804961,
"formula_full": "Mg5 In1",
"formula_reduced": "Mg5In",
"formula_anonymous": "AB5",
"energy": -10.9358877,
"energy_per_atom": -1.8226479500000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.9358877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.039000Z",
"spacegroup": 38
},
{
"id": "mp-1208573",
"created_at": "2022-09-04T14:42:59.822753Z",
"structure_string": "Tb12 Co5 Bi1\n1.0\n-4.753141 4.762431 4.975996\n4.753141 -4.762431 4.975996\n4.753141 4.762431 -4.975996\nTb Co Bi\n12 5 1\ndirect\n0.816784 0.709955 0.526739 Tb\n0.183216 0.290045 0.473261 Tb\n0.183216 0.709955 0.893172 Tb\n0.816784 0.290045 0.106828 Tb\n0.687079 0.377885 0.690806 Tb\n0.312921 0.622115 0.309194 Tb\n0.687079 0.996273 0.309194 Tb\n0.312921 0.003727 0.690806 Tb\n0.600819 0.794189 0.806631 Tb\n0.399181 0.205811 0.193369 Tb\n0.987558 0.794189 0.193369 Tb\n0.012442 0.205811 0.806631 Tb\n0.624430 0.000000 0.624430 Co\n0.375570 0.000000 0.375570 Co\n0.111860 0.611860 0.500000 Co\n0.888140 0.388140 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Bi"
],
"chemical_system": "Bi-Co-Tb",
"density": 8.884888221570739,
"density_atomic": 0.03995058076308043,
"volume": 450.5566541509293,
"volume_molar": 15.073975509175192,
"formula_full": "Tb12 Co5 Bi1",
"formula_reduced": "Tb12Co5Bi",
"formula_anonymous": "AB5C12",
"energy": -99.83817703,
"energy_per_atom": -5.546565390555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.83817703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.450000Z",
"spacegroup": 71
},
{
"id": "mp-758340",
"created_at": "2022-09-04T14:42:59.829691Z",
"structure_string": "Li8 Mn6 Sn4 O20\n1.0\n-6.643687 0.000000 0.000000\n3.262463 7.580049 0.000000\n-0.252512 -0.724050 -8.318595\nLi Mn Sn O\n8 6 4 20\ndirect\n0.898425 0.218425 0.310072 Li\n0.191876 0.603600 0.396124 Li\n0.743375 0.519867 0.239176 Li\n0.256625 0.480133 0.760824 Li\n0.808124 0.396400 0.603876 Li\n0.101575 0.781575 0.689928 Li\n0.692958 0.612517 0.911783 Li\n0.307042 0.387483 0.088217 Li\n0.033902 0.897441 0.340918 Mn\n0.966098 0.102559 0.659082 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.541913 0.895800 0.844423 Mn\n0.458087 0.104200 0.155577 Mn\n0.646229 0.695378 0.540944 Sn\n0.353771 0.304622 0.459056 Sn\n0.158448 0.693898 0.046897 Sn\n0.841552 0.306102 0.953103 Sn\n0.219395 0.058059 0.565032 O\n0.067337 0.324280 0.540400 O\n0.932663 0.675720 0.459600 O\n0.612801 0.232107 0.393282 O\n0.463062 0.533570 0.343970 O\n0.780605 0.941941 0.434968 O\n0.102610 0.237919 0.890639 O\n0.306723 0.866701 0.259982 O\n0.964473 0.539040 0.840445 O\n0.693277 0.133299 0.740018 O\n0.813625 0.855883 0.760239 O\n0.536938 0.466430 0.656030 O\n0.186375 0.144117 0.239761 O\n0.387199 0.767893 0.606718 O\n0.723885 0.070857 0.074733 O\n0.035527 0.460960 0.159555 O\n0.897390 0.762081 0.109361 O\n0.573852 0.332834 0.059443 O\n0.426148 0.667166 0.940557 O\n0.276115 0.929143 0.925267 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.677288494796514,
"density_atomic": 0.09070943027232316,
"volume": 418.9200603059502,
"volume_molar": 6.638935711447686,
"formula_full": "Li8 Mn6 Sn4 O20",
"formula_reduced": "Li4Mn3(SnO5)2",
"formula_anonymous": "A2B3C4D10",
"energy": -265.0442667,
"energy_per_atom": -6.97484912368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.2962667,
"band_gap": 0.2492999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0053456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.051000Z",
"spacegroup": 2
},
{
"id": "mp-1205458",
"created_at": "2022-09-04T14:42:59.830459Z",
"structure_string": "Re4 Te8 Cl44 O2\n1.0\n9.508662 0.000000 0.000000\n0.000000 11.740532 0.000000\n0.000000 8.158701 16.725751\nRe Te Cl O\n4 8 44 2\ndirect\n0.143616 0.008990 0.565209 Re\n0.643616 0.991010 0.934791 Re\n0.856384 0.991010 0.434791 Re\n0.356384 0.008990 0.065209 Re\n0.170768 0.243001 0.315229 Te\n0.670768 0.756999 0.184771 Te\n0.829232 0.756999 0.684771 Te\n0.329232 0.243001 0.815229 Te\n0.805683 0.263722 0.519722 Te\n0.305683 0.736278 0.980278 Te\n0.194317 0.736278 0.480278 Te\n0.694317 0.263722 0.019722 Te\n0.306787 0.042281 0.460745 Cl\n0.806787 0.957719 0.039255 Cl\n0.693213 0.957719 0.539255 Cl\n0.193213 0.042281 0.960745 Cl\n0.177221 0.781617 0.620060 Cl\n0.677221 0.218383 0.879940 Cl\n0.822779 0.218383 0.379940 Cl\n0.322779 0.781617 0.120060 Cl\n0.109497 0.234002 0.514667 Cl\n0.609497 0.765998 0.985333 Cl\n0.890503 0.765998 0.485333 Cl\n0.390503 0.234002 0.014667 Cl\n0.323376 0.016211 0.646421 Cl\n0.823376 0.983789 0.853579 Cl\n0.676624 0.983789 0.353579 Cl\n0.176624 0.016211 0.146421 Cl\n0.975929 0.980189 0.668497 Cl\n0.475929 0.019811 0.831503 Cl\n0.024071 0.019811 0.331503 Cl\n0.524071 0.980189 0.168497 Cl\n0.051717 0.358309 0.193153 Cl\n0.551717 0.641691 0.306847 Cl\n0.948283 0.641691 0.806847 Cl\n0.448283 0.358309 0.693153 Cl\n0.353828 0.185679 0.255066 Cl\n0.853828 0.814321 0.244934 Cl\n0.646172 0.814321 0.744934 Cl\n0.146172 0.185679 0.755066 Cl\n0.285262 0.426342 0.309635 Cl\n0.785262 0.573658 0.190365 Cl\n0.714738 0.573658 0.690365 Cl\n0.214738 0.426342 0.809635 Cl\n0.860339 0.472223 0.432261 Cl\n0.360339 0.527777 0.067739 Cl\n0.139661 0.527777 0.567739 Cl\n0.639661 0.472223 0.932261 Cl\n0.812386 0.301043 0.635669 Cl\n0.312386 0.698957 0.864331 Cl\n0.187614 0.698957 0.364331 Cl\n0.687614 0.301043 0.135669 Cl\n0.559658 0.298684 0.504031 Cl\n0.059658 0.701316 0.995969 Cl\n0.440342 0.701316 0.495969 Cl\n0.940342 0.298684 0.004031 Cl\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Re",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-O-Re-Te",
"density": 2.9859319847452133,
"density_atomic": 0.031062412299432685,
"volume": 1867.2084911144939,
"volume_molar": 19.38722820992878,
"formula_full": "Re4 Te8 Cl44 O2",
"formula_reduced": "Re2Te4Cl22O",
"formula_anonymous": "AB2C4D22",
"energy": -230.18553025,
"energy_per_atom": -3.9687160387931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.79553025,
"band_gap": 0.0735000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3924484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.360000Z",
"spacegroup": 14
},
{
"id": "mp-1106048",
"created_at": "2022-09-04T14:42:59.992311Z",
"structure_string": "Ce2 B8 Rh8\n1.0\n5.351706 0.000000 0.000000\n0.000000 5.351706 0.000000\n0.000000 0.000000 7.507484\nCe B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.832672 0.500000 0.151205 B\n0.167328 0.500000 0.151205 B\n0.000000 0.332672 0.651205 B\n0.000000 0.667328 0.651205 B\n0.667328 0.000000 0.348795 B\n0.332672 0.000000 0.348795 B\n0.500000 0.167328 0.848795 B\n0.500000 0.832672 0.848795 B\n0.248896 0.500000 0.855064 Rh\n0.751104 0.500000 0.855064 Rh\n0.000000 0.748896 0.355064 Rh\n0.000000 0.251104 0.355064 Rh\n0.251104 0.000000 0.644936 Rh\n0.748896 0.000000 0.644936 Rh\n0.500000 0.751104 0.144936 Rh\n0.500000 0.248896 0.144936 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ce",
"B",
"Rh"
],
"chemical_system": "B-Ce-Rh",
"density": 9.189756642034029,
"density_atomic": 0.0837131329365241,
"volume": 215.02002575448452,
"volume_molar": 7.193782562846284,
"formula_full": "Ce2 B8 Rh8",
"formula_reduced": "Ce(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -134.2113173,
"energy_per_atom": -7.456184294444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.2113173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.168000Z",
"spacegroup": 137
},
{
"id": "mp-626127",
"created_at": "2022-09-04T14:42:59.834019Z",
"structure_string": "H28 N4 O24\n1.0\n15.249413 0.000000 0.000000\n0.000000 3.594130 0.000000\n0.000000 0.018860 9.978517\nH N O\n28 4 24\ndirect\n0.711700 0.978905 0.562224 H\n0.277921 0.419343 0.905116 H\n0.777921 0.580657 0.094884 H\n0.211700 0.021095 0.437776 H\n0.942655 0.006112 0.847531 H\n0.442655 0.993888 0.152469 H\n0.680829 0.307088 0.472090 H\n0.562467 0.944311 0.540095 H\n0.403477 0.471931 0.958003 H\n0.326914 0.779382 0.000761 H\n0.903477 0.528069 0.041997 H\n0.826914 0.220618 0.999239 H\n0.062467 0.055689 0.459905 H\n0.180829 0.692912 0.527910 H\n0.989304 0.098133 0.562846 H\n0.034128 0.638490 0.083010 H\n0.033570 0.553687 0.928362 H\n0.534128 0.361510 0.916990 H\n0.533570 0.446313 0.071638 H\n0.489304 0.901867 0.437154 H\n0.933306 0.021317 0.344958 H\n0.857249 0.743680 0.312615 H\n0.116945 0.600142 0.290289 H\n0.150344 0.303317 0.187612 H\n0.650344 0.696683 0.812388 H\n0.616945 0.399858 0.709711 H\n0.357249 0.256320 0.687385 H\n0.433306 0.978683 0.655042 H\n0.843293 0.902441 0.729573 N\n0.169466 0.432076 0.769175 N\n0.669466 0.567924 0.230825 N\n0.343293 0.097559 0.270427 N\n0.830176 0.781462 0.617126 O\n0.201683 0.315800 0.883668 O\n0.701683 0.684200 0.116332 O\n0.330176 0.218538 0.382874 O\n0.791359 0.940071 0.822103 O\n0.220157 0.480273 0.672498 O\n0.720157 0.519727 0.327502 O\n0.291359 0.059929 0.177897 O\n0.930197 0.024628 0.749689 O\n0.088736 0.484844 0.763284 O\n0.588736 0.515156 0.236716 O\n0.430197 0.975372 0.250311 O\n0.667846 0.176849 0.557566 O\n0.337694 0.527482 0.968664 O\n0.837694 0.472518 0.031336 O\n0.167846 0.823151 0.442434 O\n0.007736 0.195392 0.476247 O\n0.997253 0.665580 0.999878 O\n0.497253 0.334420 0.000122 O\n0.507736 0.804608 0.523753 O\n0.889168 0.955678 0.275889 O\n0.106571 0.497209 0.200312 O\n0.606571 0.502791 0.799688 O\n0.389168 0.044322 0.724111 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.4216732820418252,
"density_atomic": 0.10239414344159717,
"volume": 546.9062791852043,
"volume_molar": 5.8813332067520685,
"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy": -307.09139967,
"energy_per_atom": -5.483774994107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.60339967,
"band_gap": 1.6933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.513000Z",
"spacegroup": 4
},
{
"id": "mp-1101501",
"created_at": "2022-09-04T14:42:59.842947Z",
"structure_string": "Ni12 P16 O60\n1.0\n6.447703 0.000000 0.000000\n0.000000 10.473605 0.000000\n0.000000 0.000000 18.116138\nNi P O\n12 16 60\ndirect\n0.009247 0.005224 0.830548 Ni\n0.490443 0.503891 0.133292 Ni\n0.990443 0.496109 0.866708 Ni\n0.731930 0.743576 0.758459 Ni\n0.490443 0.996109 0.633292 Ni\n0.231930 0.243576 0.741541 Ni\n0.231930 0.256424 0.241541 Ni\n0.509247 0.505224 0.669452 Ni\n0.509247 0.994776 0.169452 Ni\n0.731930 0.756424 0.258459 Ni\n0.009247 0.494776 0.330548 Ni\n0.990443 0.003891 0.366708 Ni\n0.493734 0.017104 0.318882 P\n0.555585 0.772038 0.050780 P\n0.505583 0.002320 0.787159 P\n0.005583 0.997680 0.212841 P\n0.555585 0.727962 0.550780 P\n0.993734 0.517104 0.181118 P\n0.055585 0.272038 0.449220 P\n0.055585 0.227962 0.949220 P\n0.505583 0.497680 0.287159 P\n0.493734 0.482896 0.818882 P\n0.993734 0.982896 0.681118 P\n0.362971 0.228261 0.072930 P\n0.862971 0.728261 0.427070 P\n0.362971 0.271739 0.572930 P\n0.862971 0.771739 0.927070 P\n0.005583 0.502320 0.712841 P\n0.506351 0.385608 0.586452 O\n0.023424 0.399629 0.234848 O\n0.265281 0.197028 0.992836 O\n0.690753 0.734739 0.368972 O\n0.037330 0.113649 0.267185 O\n0.683456 0.457170 0.866677 O\n0.523424 0.899629 0.265152 O\n0.183456 0.542830 0.133323 O\n0.460162 0.123931 0.257940 O\n0.006351 0.614392 0.413548 O\n0.683456 0.042830 0.366677 O\n0.523424 0.600371 0.765152 O\n0.765281 0.697028 0.507164 O\n0.265281 0.302972 0.492836 O\n0.307462 0.500327 0.869603 O\n0.522822 0.626877 0.048621 O\n0.695348 0.466368 0.334522 O\n0.190753 0.265261 0.631028 O\n0.023424 0.100371 0.734848 O\n0.090708 0.176546 0.871604 O\n0.006351 0.885608 0.913548 O\n0.456110 0.110929 0.729770 O\n0.322021 0.524203 0.338197 O\n0.765281 0.802972 0.007164 O\n0.456110 0.389071 0.229770 O\n0.506351 0.114392 0.086452 O\n0.022822 0.373123 0.951379 O\n0.183456 0.957170 0.633323 O\n0.590708 0.823454 0.128396 O\n0.369264 0.672485 0.509118 O\n0.537330 0.886351 0.732815 O\n0.537330 0.613649 0.232815 O\n0.956110 0.610929 0.770230 O\n0.022822 0.126877 0.451379 O\n0.869264 0.327515 0.490882 O\n0.978025 0.645660 0.935293 O\n0.322021 0.975797 0.838197 O\n0.869264 0.172485 0.990882 O\n0.195348 0.966368 0.165478 O\n0.807462 0.000327 0.630397 O\n0.190753 0.234739 0.131028 O\n0.822021 0.475797 0.661803 O\n0.695348 0.033632 0.834522 O\n0.956110 0.889071 0.270230 O\n0.978025 0.854340 0.435293 O\n0.807462 0.499673 0.130397 O\n0.195348 0.533632 0.665478 O\n0.960162 0.876069 0.742060 O\n0.307462 0.999673 0.369603 O\n0.590708 0.676546 0.628396 O\n0.090708 0.323454 0.371604 O\n0.522822 0.873123 0.548621 O\n0.478025 0.354340 0.064707 O\n0.478025 0.145660 0.564707 O\n0.037330 0.386351 0.767185 O\n0.690753 0.765261 0.868972 O\n0.369264 0.827515 0.009118 O\n0.960162 0.623931 0.242060 O\n0.822021 0.024203 0.161803 O\n0.460162 0.376069 0.757940 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 2.931628041515308,
"density_atomic": 0.07193095669519081,
"volume": 1223.3953786114948,
"volume_molar": 8.37211269901354,
"formula_full": "Ni12 P16 O60",
"formula_reduced": "Ni3P4O15",
"formula_anonymous": "A3B4C15",
"energy": -615.06245844,
"energy_per_atom": -6.989346118636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.35045844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1219109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.424000Z",
"spacegroup": 33
},
{
"id": "mp-1094001",
"created_at": "2022-09-04T14:42:59.845662Z",
"structure_string": "Zn2 Ga2 S5\n1.0\n15.295388 -1.873107 0.000000\n15.295388 1.873107 0.000000\n15.066004 0.000000 3.236197\nZn Ga S\n2 2 5\ndirect\n0.689368 0.689368 0.689368 Zn\n0.517178 0.517178 0.517178 Zn\n0.104655 0.104655 0.104655 Ga\n0.921676 0.921676 0.921676 Ga\n0.006542 0.006542 0.006542 S\n0.468216 0.468216 0.468216 S\n0.607696 0.607696 0.607696 S\n0.745286 0.745286 0.745286 S\n0.871382 0.871382 0.871382 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"S"
],
"chemical_system": "Ga-S-Zn",
"density": 3.8558843242881964,
"density_atomic": 0.04853493783363954,
"volume": 185.4334300550418,
"volume_molar": 12.40784686001196,
"formula_full": "Zn2 Ga2 S5",
"formula_reduced": "Zn2Ga2S5",
"formula_anonymous": "A2B2C5",
"energy": -37.26295607,
"energy_per_atom": -4.140328452222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.74795607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.751000Z",
"spacegroup": 160
},
{
"id": "mp-1046360",
"created_at": "2022-09-04T14:42:59.851677Z",
"structure_string": "Ca8 Ti10 Te6 O36\n1.0\n5.153117 7.390674 0.000000\n-5.153117 7.390674 0.000000\n0.000000 1.068222 11.602920\nCa Ti Te O\n8 10 6 36\ndirect\n0.934861 0.643375 0.359154 Ca\n0.272461 0.625724 0.536469 Ca\n0.356625 0.065139 0.140846 Ca\n0.374276 0.727539 0.963531 Ca\n0.625724 0.272461 0.036469 Ca\n0.643375 0.934861 0.859154 Ca\n0.065139 0.356625 0.640846 Ca\n0.727539 0.374276 0.463531 Ca\n0.014021 0.689133 0.814879 Ti\n0.689133 0.014021 0.314879 Ti\n0.451596 0.875205 0.428250 Ti\n0.875205 0.451596 0.928250 Ti\n0.124795 0.548404 0.071750 Ti\n0.878069 0.121931 0.750000 Ti\n0.121931 0.878069 0.250000 Ti\n0.548404 0.124795 0.571750 Ti\n0.985979 0.310867 0.185121 Ti\n0.310867 0.985979 0.685121 Ti\n0.349940 0.342955 0.851741 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.342955 0.349940 0.351741 Te\n0.650060 0.657045 0.148259 Te\n0.657045 0.650060 0.648259 Te\n0.443988 0.155324 0.947241 O\n0.096751 0.738276 0.950223 O\n0.132105 0.661677 0.191665 O\n0.075102 0.109297 0.239452 O\n0.261724 0.903249 0.549777 O\n0.890703 0.924898 0.260548 O\n0.470513 0.348454 0.485645 O\n0.778324 0.101113 0.905259 O\n0.221676 0.898887 0.094741 O\n0.658549 0.815979 0.345159 O\n0.148150 0.576500 0.701348 O\n0.341451 0.184021 0.654841 O\n0.903249 0.261724 0.049777 O\n0.087998 0.451559 0.912169 O\n0.423500 0.851850 0.798652 O\n0.529487 0.651546 0.514355 O\n0.851850 0.423500 0.298652 O\n0.548441 0.912002 0.587831 O\n0.338323 0.867895 0.308335 O\n0.576500 0.148150 0.201348 O\n0.155324 0.443988 0.447241 O\n0.912002 0.548441 0.087831 O\n0.898887 0.221676 0.594741 O\n0.348454 0.470513 0.985645 O\n0.867895 0.338323 0.808335 O\n0.109297 0.075102 0.739452 O\n0.815979 0.658549 0.845159 O\n0.651546 0.529487 0.014355 O\n0.738276 0.096751 0.450223 O\n0.451559 0.087998 0.412169 O\n0.556012 0.844676 0.052759 O\n0.924898 0.890703 0.760548 O\n0.101113 0.778324 0.405259 O\n0.184021 0.341451 0.154841 O\n0.661677 0.132105 0.691665 O\n0.844676 0.556012 0.552759 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Te",
"O"
],
"chemical_system": "Ca-O-Te-Ti",
"density": 4.02243039769793,
"density_atomic": 0.06788907753851436,
"volume": 883.7945981216377,
"volume_molar": 8.870559121360223,
"formula_full": "Ca8 Ti10 Te6 O36",
"formula_reduced": "Ca4Ti5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -463.37785206,
"energy_per_atom": -7.722964201,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.64585206,
"band_gap": 0.0468000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.263000Z",
"spacegroup": 15
},
{
"id": "mp-551830",
"created_at": "2022-09-04T14:42:59.854786Z",
"structure_string": "Sr2 Ti2 O6\n1.0\n-2.788017 2.788017 3.946499\n2.788017 -2.788017 3.946499\n2.788017 2.788017 -3.946499\nSr Ti O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.241110 0.741110 0.982219 O\n0.741110 0.758890 0.500000 O\n0.258890 0.241110 0.500000 O\n0.750000 0.750000 0.000000 O\n0.758890 0.258890 0.017781 O\n0.250000 0.250000 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 4.966121139868444,
"density_atomic": 0.08149616575569726,
"volume": 122.70515928291898,
"volume_molar": 7.389477411799588,
"formula_full": "Sr2 Ti2 O6",
"formula_reduced": "SrTiO3",
"formula_anonymous": "ABC3",
"energy": -84.37440668,
"energy_per_atom": -8.437440668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.25240668,
"band_gap": 1.7869999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.497000Z",
"spacegroup": 140
}
]
}