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&page=12153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12151",
"results": [
{
"id": "mp-973891",
"created_at": "2022-09-04T14:42:56.117836Z",
"structure_string": "La1 V1\n1.0\n3.739359 0.000000 0.000000\n0.000000 3.739359 0.000000\n0.000000 0.000000 3.739359\nLa V\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 V\n",
"nsites": 2,
"nelements": 2,
"elements": [
"La",
"V"
],
"chemical_system": "La-V",
"density": 6.029222091670541,
"density_atomic": 0.03825062272196304,
"volume": 52.28673045502144,
"volume_molar": 15.743902534015898,
"formula_full": "La1 V1",
"formula_reduced": "LaV",
"formula_anonymous": "AB",
"energy": -12.92071115,
"energy_per_atom": -6.460355575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.92071115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9978627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.152000Z",
"spacegroup": 221
},
{
"id": "mp-1106017",
"created_at": "2022-09-04T14:42:56.119899Z",
"structure_string": "La8 In4 Ni8\n1.0\n3.840438 0.000000 0.000000\n0.000000 7.655860 0.000000\n0.000000 0.000000 15.615747\nLa In Ni\n8 4 8\ndirect\n0.000000 0.606500 0.216182 La\n0.000000 0.393500 0.783818 La\n0.000000 0.106500 0.283818 La\n0.000000 0.893500 0.716182 La\n0.000000 0.747198 0.964096 La\n0.000000 0.252802 0.035904 La\n0.000000 0.247198 0.535904 La\n0.000000 0.752802 0.464096 La\n0.500000 0.423461 0.370927 In\n0.500000 0.576539 0.629073 In\n0.500000 0.923461 0.129073 In\n0.500000 0.076539 0.870927 In\n0.500000 0.555549 0.074375 Ni\n0.500000 0.444451 0.925625 Ni\n0.500000 0.055549 0.425625 Ni\n0.500000 0.944451 0.574375 Ni\n0.500000 0.306530 0.181529 Ni\n0.500000 0.693470 0.818471 Ni\n0.500000 0.806530 0.318471 Ni\n0.500000 0.193470 0.681529 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"In",
"Ni"
],
"chemical_system": "In-La-Ni",
"density": 7.378280517083545,
"density_atomic": 0.04356046330648325,
"volume": 459.13193942139117,
"volume_molar": 13.824785833037051,
"formula_full": "La8 In4 Ni8",
"formula_reduced": "La2InNi2",
"formula_anonymous": "AB2C2",
"energy": -105.79417976,
"energy_per_atom": -5.289708988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.79417976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0145143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.854000Z",
"spacegroup": 55
},
{
"id": "mp-1201819",
"created_at": "2022-09-04T14:42:56.122460Z",
"structure_string": "Zn4 Fe5 P6 O28\n1.0\n6.273353 0.036253 1.349464\n1.721751 8.165808 3.057508\n-0.012477 -0.277892 10.124906\nZn Fe P O\n4 5 6 28\ndirect\n0.022417 0.488894 0.201887 Zn\n0.977583 0.511106 0.798113 Zn\n0.045332 0.846464 0.222287 Zn\n0.954668 0.153536 0.777713 Zn\n0.473765 0.225978 0.174308 Fe\n0.526235 0.774022 0.825692 Fe\n0.292220 0.627828 0.517574 Fe\n0.707780 0.372172 0.482426 Fe\n0.500000 0.000000 0.000000 Fe\n0.011555 0.206661 0.069769 P\n0.988445 0.793339 0.930231 P\n0.478834 0.601210 0.191188 P\n0.521166 0.398790 0.808812 P\n0.237160 0.280833 0.477567 P\n0.762840 0.719167 0.522433 P\n0.367893 0.186877 0.373475 O\n0.632107 0.813123 0.626525 O\n0.789341 0.204910 0.157265 O\n0.210659 0.795090 0.842735 O\n0.133944 0.301144 0.122458 O\n0.866056 0.698856 0.877542 O\n0.385228 0.475479 0.157095 O\n0.614772 0.524521 0.842905 O\n0.493770 0.256187 0.945401 O\n0.506230 0.743813 0.054599 O\n0.024926 0.399588 0.413703 O\n0.975074 0.600412 0.586297 O\n0.000550 0.720185 0.091554 O\n0.999450 0.279815 0.908446 O\n0.308389 0.487405 0.743528 O\n0.691611 0.512595 0.256472 O\n0.307864 0.682237 0.298296 O\n0.692136 0.317763 0.701704 O\n0.153946 0.029698 0.083485 O\n0.846054 0.970302 0.916515 O\n0.827208 0.830011 0.379941 O\n0.172792 0.169989 0.620059 O\n0.377465 0.396480 0.493325 O\n0.622535 0.603520 0.506675 O\n0.530463 0.004596 0.168087 O\n0.469537 0.995404 0.831913 O\n0.231831 0.818212 0.521277 O\n0.768169 0.181788 0.478723 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Zn",
"density": 3.730680885005054,
"density_atomic": 0.08224043178379727,
"volume": 522.8571770275131,
"volume_molar": 7.32260352892075,
"formula_full": "Zn4 Fe5 P6 O28",
"formula_reduced": "Zn4Fe5(P3O14)2",
"formula_anonymous": "A4B5C6D28",
"energy": -307.91692251,
"energy_per_atom": -7.160858663023256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.40092251,
"band_gap": 0.8141000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0025035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.126000Z",
"spacegroup": 2
},
{
"id": "mp-1226994",
"created_at": "2022-09-04T14:42:56.160541Z",
"structure_string": "Mg16 Co24 Sn80\n1.0\n-4.752306 -8.231573 0.000177\n-4.730006 8.218698 -0.013762\n-0.047772 0.028318 -34.167816\nMg Co Sn\n16 24 80\ndirect\n0.333528 0.667063 0.637237 Mg\n0.667695 0.335375 0.363381 Mg\n0.666663 0.333309 0.137605 Mg\n0.333410 0.666833 0.862251 Mg\n0.342823 0.171958 0.698159 Mg\n0.828724 0.657457 0.698372 Mg\n0.829132 0.171951 0.698159 Mg\n0.656410 0.827324 0.301322 Mg\n0.172170 0.344344 0.300937 Mg\n0.170917 0.827322 0.301322 Mg\n0.655174 0.827541 0.199834 Mg\n0.172538 0.345069 0.199696 Mg\n0.172365 0.827540 0.199834 Mg\n0.344237 0.172381 0.800161 Mg\n0.827878 0.655786 0.800204 Mg\n0.828137 0.172363 0.800161 Mg\n0.167605 0.835477 0.677259 Co\n0.667879 0.835483 0.677259 Co\n0.166683 0.333353 0.676953 Co\n0.834373 0.165327 0.322261 Co\n0.330955 0.165329 0.322262 Co\n0.833961 0.667920 0.323341 Co\n0.835074 0.164947 0.176456 Co\n0.329867 0.164937 0.176456 Co\n0.834964 0.669935 0.176512 Co\n0.165799 0.835385 0.823724 Co\n0.669589 0.835395 0.823722 Co\n0.165079 0.330166 0.823553 Co\n0.840098 0.165993 0.556363 Co\n0.325903 0.165980 0.556359 Co\n0.839401 0.678803 0.561073 Co\n0.172886 0.849831 0.441324 Co\n0.676962 0.849827 0.441319 Co\n0.156817 0.313622 0.443033 Co\n0.157203 0.842860 0.055102 Co\n0.685658 0.842865 0.055101 Co\n0.156998 0.313997 0.055006 Co\n0.842681 0.157182 0.945087 Co\n0.314490 0.157180 0.945087 Co\n0.842945 0.685898 0.945174 Co\n0.901170 0.456466 0.536695 Sn\n0.546974 0.093944 0.538771 Sn\n0.555290 0.456477 0.536697 Sn\n0.109851 0.555562 0.465171 Sn\n0.445573 0.891128 0.466984 Sn\n0.445733 0.555518 0.465158 Sn\n0.110458 0.555168 0.037662 Sn\n0.445019 0.890016 0.037785 Sn\n0.444693 0.555186 0.037667 Sn\n0.889342 0.444591 0.962395 Sn\n0.554650 0.109292 0.962355 Sn\n0.555253 0.444574 0.962401 Sn\n0.000285 0.000537 0.657357 Sn\n0.000040 0.000078 0.339675 Sn\n0.000028 0.000051 0.163598 Sn\n0.999922 0.999857 0.836289 Sn\n0.666806 0.333547 0.749562 Sn\n0.334390 0.668814 0.248646 Sn\n0.334967 0.669921 0.548304 Sn\n0.663216 0.326404 0.452444 Sn\n0.666528 0.333042 0.050169 Sn\n0.333293 0.666684 0.949985 Sn\n0.666954 0.333858 0.652651 Sn\n0.333701 0.667390 0.345675 Sn\n0.333189 0.666418 0.154663 Sn\n0.666759 0.333479 0.844620 Sn\n0.111052 0.888767 0.749596 Sn\n0.777740 0.888771 0.749602 Sn\n0.110967 0.221898 0.749442 Sn\n0.888968 0.110966 0.250034 Sn\n0.221966 0.110958 0.250031 Sn\n0.888796 0.777612 0.250305 Sn\n0.451875 0.903785 0.705940 Sn\n0.451713 0.548881 0.705992 Sn\n0.097158 0.548881 0.705998 Sn\n0.549831 0.099655 0.293562 Sn\n0.549389 0.451220 0.294083 Sn\n0.901852 0.451239 0.294089 Sn\n0.551275 0.102552 0.207000 Sn\n0.551582 0.447913 0.207182 Sn\n0.896328 0.447896 0.207187 Sn\n0.449025 0.897990 0.792869 Sn\n0.448772 0.551758 0.792898 Sn\n0.102958 0.551723 0.792899 Sn\n0.001896 0.663380 0.617063 Sn\n0.667436 0.002700 0.615924 Sn\n0.335584 0.336506 0.615608 Sn\n0.661513 0.663398 0.617069 Sn\n0.335296 0.002679 0.615915 Sn\n0.000932 0.336531 0.615614 Sn\n0.004347 0.338304 0.382711 Sn\n0.340616 0.997662 0.381776 Sn\n0.658197 0.660488 0.384230 Sn\n0.333965 0.338335 0.382706 Sn\n0.657038 0.997677 0.381777 Sn\n0.002247 0.660470 0.384244 Sn\n0.009916 0.344604 0.118455 Sn\n0.335088 0.990655 0.118502 Sn\n0.655622 0.665312 0.118592 Sn\n0.334705 0.344600 0.118451 Sn\n0.655573 0.990665 0.118503 Sn\n0.009677 0.665338 0.118599 Sn\n0.990123 0.655044 0.881573 Sn\n0.665182 0.010076 0.881608 Sn\n0.344922 0.335507 0.881593 Sn\n0.664874 0.655058 0.881567 Sn\n0.344941 0.010091 0.881613 Sn\n0.990546 0.335475 0.881592 Sn\n0.001146 0.002289 0.565705 Sn\n0.987278 0.974569 0.426013 Sn\n0.999979 0.999956 0.077937 Sn\n0.000052 0.000131 0.921880 Sn\n0.865404 0.136428 0.481215 Sn\n0.271063 0.136451 0.481217 Sn\n0.848345 0.696768 0.027424 Sn\n0.848348 0.151852 0.027356 Sn\n0.303520 0.151893 0.027357 Sn\n0.151264 0.302473 0.972569 Sn\n0.151436 0.848533 0.972732 Sn\n0.696997 0.848468 0.972716 Sn\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Mg",
"Co",
"Sn"
],
"chemical_system": "Co-Mg-Sn",
"density": 7.041382585433683,
"density_atomic": 0.0450307001872292,
"volume": 2664.848636620406,
"volume_molar": 13.37341132818515,
"formula_full": "Mg16 Co24 Sn80",
"formula_reduced": "Mg2Co3Sn10",
"formula_anonymous": "A2B3C10",
"energy": -525.16098598,
"energy_per_atom": -4.376341549833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.16098598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4847204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.439000Z",
"spacegroup": 8
},
{
"id": "mp-558216",
"created_at": "2022-09-04T14:42:56.192459Z",
"structure_string": "K8 Te4 W12 O48\n1.0\n11.958090 0.000000 0.000000\n0.000000 7.400159 0.000000\n0.000000 7.360169 12.852555\nK Te W O\n8 4 12 48\ndirect\n0.954146 0.333969 0.417344 K\n0.545854 0.333969 0.917344 K\n0.045854 0.666031 0.582656 K\n0.454146 0.666031 0.082656 K\n0.567729 0.367711 0.387292 K\n0.932271 0.367711 0.887292 K\n0.432271 0.632289 0.612708 K\n0.067729 0.632289 0.112708 K\n0.005190 0.051417 0.698798 Te\n0.494810 0.051417 0.198798 Te\n0.994810 0.948583 0.301202 Te\n0.505190 0.948583 0.801202 Te\n0.296125 0.166107 0.579415 W\n0.203875 0.166107 0.079415 W\n0.703875 0.833893 0.420585 W\n0.796125 0.833893 0.920585 W\n0.245475 0.181208 0.327195 W\n0.254525 0.181208 0.827195 W\n0.754525 0.818792 0.672805 W\n0.745475 0.818792 0.172805 W\n0.248879 0.667964 0.332056 W\n0.251121 0.667964 0.832056 W\n0.751121 0.332036 0.667944 W\n0.748879 0.332036 0.167944 W\n0.919729 0.305987 0.630866 O\n0.580271 0.305987 0.130866 O\n0.080271 0.694013 0.369134 O\n0.419729 0.694013 0.869134 O\n0.922216 0.929720 0.630738 O\n0.577784 0.929720 0.130738 O\n0.077784 0.070280 0.369262 O\n0.422216 0.070280 0.869262 O\n0.118669 0.158505 0.596572 O\n0.381331 0.158505 0.096572 O\n0.881331 0.841495 0.403428 O\n0.618669 0.841495 0.903428 O\n0.300043 0.877816 0.687683 O\n0.199957 0.877816 0.187683 O\n0.699957 0.122184 0.312317 O\n0.800043 0.122184 0.812317 O\n0.266978 0.462720 0.475485 O\n0.233022 0.462720 0.975485 O\n0.733022 0.537280 0.524515 O\n0.766978 0.537280 0.024515 O\n0.262157 0.090514 0.473333 O\n0.237843 0.090514 0.973333 O\n0.737843 0.909486 0.526667 O\n0.762157 0.909486 0.026667 O\n0.442392 0.188280 0.554975 O\n0.057608 0.188280 0.054975 O\n0.557608 0.811720 0.445025 O\n0.942392 0.811720 0.945025 O\n0.386250 0.268157 0.286759 O\n0.113750 0.268157 0.786759 O\n0.613750 0.731843 0.713241 O\n0.886250 0.731843 0.213241 O\n0.195878 0.246728 0.187071 O\n0.304122 0.246728 0.687071 O\n0.804122 0.753272 0.812929 O\n0.695878 0.753272 0.312929 O\n0.190685 0.449380 0.304307 O\n0.309315 0.449380 0.804307 O\n0.809315 0.550620 0.695693 O\n0.690685 0.550620 0.195693 O\n0.388646 0.662872 0.288487 O\n0.111354 0.662872 0.788487 O\n0.611354 0.337128 0.711513 O\n0.888646 0.337128 0.211513 O\n0.278462 0.897661 0.355781 O\n0.221538 0.897661 0.855781 O\n0.721538 0.102339 0.644219 O\n0.778462 0.102339 0.144219 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Te",
"W",
"O"
],
"chemical_system": "K-O-Te-W",
"density": 5.544016705051381,
"density_atomic": 0.06330531244425419,
"volume": 1137.3453067371279,
"volume_molar": 9.512852124856057,
"formula_full": "K8 Te4 W12 O48",
"formula_reduced": "K2Te(WO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -569.12377161,
"energy_per_atom": -7.904496827916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.89177161,
"band_gap": 2.362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.684000Z",
"spacegroup": 14
},
{
"id": "mp-1023142",
"created_at": "2022-09-04T14:42:56.288819Z",
"structure_string": "Ca2 Mg12 Nb2\n1.0\n5.164389 0.000000 0.000000\n0.000000 6.484605 0.000000\n0.000000 0.000000 11.215565\nCa Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.330961 Ca\n0.000000 0.000000 0.830961 Ca\n0.000000 0.265536 0.086893 Mg\n0.000000 0.734464 0.086893 Mg\n0.000000 0.500000 0.833552 Mg\n0.500000 0.254626 0.918832 Mg\n0.500000 0.745374 0.918832 Mg\n0.500000 0.500000 0.664627 Mg\n0.000000 0.765536 0.586893 Mg\n0.000000 0.234464 0.586893 Mg\n0.000000 0.000000 0.333552 Mg\n0.500000 0.754626 0.418832 Mg\n0.500000 0.245374 0.418832 Mg\n0.500000 0.000000 0.164627 Mg\n0.500000 0.500000 0.159410 Nb\n0.500000 0.000000 0.659410 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Nb"
],
"chemical_system": "Ca-Mg-Nb",
"density": 2.4653048561578794,
"density_atomic": 0.042598700584166156,
"volume": 375.5983112298774,
"volume_molar": 14.136911871528817,
"formula_full": "Ca2 Mg12 Nb2",
"formula_reduced": "CaMg6Nb",
"formula_anonymous": "ABC6",
"energy": -40.07273021,
"energy_per_atom": -2.504545638125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.07273021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8500912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.102000Z",
"spacegroup": 38
},
{
"id": "mp-1002227",
"created_at": "2022-09-04T14:42:56.932351Z",
"structure_string": "Rb1 Sb1\n1.0\n0.000000 3.798500 3.798500\n3.798500 0.000000 3.798500\n3.798500 3.798500 0.000000\nRb Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rb",
"Sb"
],
"chemical_system": "Rb-Sb",
"density": 3.1392848631566546,
"density_atomic": 0.018245829312669392,
"volume": 109.61409129325001,
"volume_molar": 33.0055743523721,
"formula_full": "Rb1 Sb1",
"formula_reduced": "RbSb",
"formula_anonymous": "AB",
"energy": -4.65710535,
"energy_per_atom": -2.328552675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.46510535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9988714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.840000Z",
"spacegroup": 225
},
{
"id": "mp-1185698",
"created_at": "2022-09-04T14:42:56.945775Z",
"structure_string": "Mg1 Bi5\n1.0\n4.209070 0.000000 0.000000\n2.104533 8.064346 0.000000\n0.000000 0.000000 5.529355\nMg Bi\n1 5\ndirect\n0.780355 0.439293 0.499998 Mg\n0.328402 0.343195 0.000000 Bi\n0.667902 0.664199 0.000000 Bi\n0.000980 0.998037 0.000000 Bi\n0.428952 0.142095 0.499998 Bi\n0.126742 0.746515 0.499998 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 9.459781728733773,
"density_atomic": 0.031968442302939215,
"volume": 187.68509091380886,
"volume_molar": 18.837767267272568,
"formula_full": "Mg1 Bi5",
"formula_reduced": "MgBi5",
"formula_anonymous": "AB5",
"energy": -20.66020185,
"energy_per_atom": -3.443366975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.66020185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.638000Z",
"spacegroup": 38
},
{
"id": "mp-985289",
"created_at": "2022-09-04T14:42:56.130859Z",
"structure_string": "Nb6 Cr2 Se12\n1.0\n3.026824 -5.242614 0.000000\n3.026824 5.242614 0.000000\n0.000000 0.000000 12.721227\nNb Cr Se\n6 2 12\ndirect\n0.333333 0.666667 0.000610 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.333333 0.666667 0.499390 Nb\n0.666667 0.333333 0.999390 Nb\n0.666667 0.333333 0.500610 Nb\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.333763 0.005782 0.132192 Se\n0.666237 0.994218 0.632192 Se\n0.994218 0.327980 0.132192 Se\n0.672020 0.005782 0.367808 Se\n0.333763 0.327980 0.367808 Se\n0.994218 0.666237 0.367808 Se\n0.672020 0.666237 0.132192 Se\n0.327980 0.333763 0.632192 Se\n0.005782 0.672020 0.632192 Se\n0.327980 0.994218 0.867808 Se\n0.666237 0.672020 0.867808 Se\n0.005782 0.333763 0.867808 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"Se"
],
"chemical_system": "Cr-Nb-Se",
"density": 6.617557526989064,
"density_atomic": 0.049537712221817534,
"volume": 403.7328149197723,
"volume_molar": 12.156679204389485,
"formula_full": "Nb6 Cr2 Se12",
"formula_reduced": "Nb3CrSe6",
"formula_anonymous": "AB3C6",
"energy": -144.08202111999998,
"energy_per_atom": -7.204101055999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.41802112,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0285595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.864000Z",
"spacegroup": 182
},
{
"id": "mp-1039222",
"created_at": "2022-09-04T14:42:56.146014Z",
"structure_string": "Mg3 Cd3\n1.0\n1.599098 5.854236 0.000000\n-1.599098 5.854236 0.000000\n0.000000 1.849754 7.076344\nMg Cd\n3 3\ndirect\n0.997957 0.997957 0.003660 Mg\n0.944615 0.944615 0.608783 Mg\n0.668245 0.668245 0.665764 Mg\n0.609495 0.609495 0.279936 Cd\n0.333858 0.333858 0.335537 Cd\n0.279162 0.279162 0.939654 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 5.140501105082672,
"density_atomic": 0.04528631797659588,
"volume": 132.4903473738099,
"volume_molar": 13.297925353772992,
"formula_full": "Mg3 Cd3",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy": -7.89692771,
"energy_per_atom": -1.3161546183333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.89692771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.890000Z",
"spacegroup": 8
},
{
"id": "mp-757639",
"created_at": "2022-09-04T14:42:56.165450Z",
"structure_string": "Li2 Ti2 P8 O24\n1.0\n6.046788 8.602643 0.000000\n-6.046788 8.602643 0.000000\n0.000000 1.013455 5.171980\nLi Ti P O\n2 2 8 24\ndirect\n0.434535 0.434535 0.635467 Li\n0.565465 0.565465 0.364533 Li\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.366291 0.784543 0.827429 P\n0.784543 0.366291 0.827429 P\n0.936935 0.695263 0.462581 P\n0.695263 0.936935 0.462581 P\n0.063065 0.304737 0.537419 P\n0.304737 0.063065 0.537419 P\n0.215457 0.633709 0.172571 P\n0.633709 0.215457 0.172571 P\n0.227836 0.772164 0.000000 O\n0.772164 0.227836 0.000000 O\n0.664313 0.917367 0.752484 O\n0.917367 0.664313 0.752484 O\n0.170943 0.557113 0.001614 O\n0.557113 0.170943 0.001614 O\n0.436326 0.663283 0.686242 O\n0.663283 0.436326 0.686242 O\n0.913917 0.296783 0.623461 O\n0.296783 0.913917 0.623461 O\n0.851016 0.851016 0.385117 O\n0.099166 0.393989 0.691881 O\n0.393989 0.099166 0.691881 O\n0.606011 0.900834 0.308119 O\n0.900834 0.606011 0.308119 O\n0.148984 0.148984 0.614883 O\n0.086083 0.703217 0.376539 O\n0.703217 0.086083 0.376539 O\n0.336717 0.563674 0.313758 O\n0.563674 0.336717 0.313758 O\n0.442887 0.829057 0.998386 O\n0.829057 0.442887 0.998386 O\n0.082633 0.335687 0.247516 O\n0.335687 0.082633 0.247516 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.2879858766561343,
"density_atomic": 0.066905069353726,
"volume": 538.0758191829768,
"volume_molar": 9.001023118533874,
"formula_full": "Li2 Ti2 P8 O24",
"formula_reduced": "LiTi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.30755733,
"energy_per_atom": -7.758543259166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.81955733,
"band_gap": 0.1655000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0035716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.187000Z",
"spacegroup": 12
},
{
"id": "mp-1033667",
"created_at": "2022-09-04T14:42:56.183253Z",
"structure_string": "Rb1 Hf1 Mg6 O7\n1.0\n12.212913 -0.000000 0.000000\n-0.000000 4.178596 0.000000\n0.000000 0.000000 4.178596\nRb Hf Mg O\n1 1 6 7\ndirect\n0.078043 0.000000 -0.000000 Rb\n0.898759 0.500000 0.500000 Hf\n0.527739 0.000000 -0.000000 Mg\n0.532862 0.500000 0.500000 Mg\n0.348607 0.000000 0.500000 Mg\n0.713357 0.000000 0.500000 Mg\n0.348607 0.500000 -0.000000 Mg\n0.713357 0.500000 0.000000 Mg\n0.346071 -0.000000 0.000000 O\n0.693451 0.000000 0.000000 O\n0.717979 0.500000 0.500000 O\n0.890651 0.000000 0.500000 O\n0.524933 0.000000 0.500000 O\n0.890651 0.500000 -0.000000 O\n0.524933 0.500000 -0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rb",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Rb",
"density": 4.063118517827256,
"density_atomic": 0.07034143555117721,
"volume": 213.24557684192678,
"volume_molar": 8.561299201263195,
"formula_full": "Rb1 Hf1 Mg6 O7",
"formula_reduced": "RbHfMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -94.20787784,
"energy_per_atom": -6.280525189333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.39887784,
"band_gap": 1.1608999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8888875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.963000Z",
"spacegroup": 99
}
]
}