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=11560",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=11558",
"results": [
{
"id": "mp-559196",
"created_at": "2022-09-04T14:45:05.358326Z",
"structure_string": "Ca4 Cr8 P8 O32\n1.0\n2.546534 8.823182 0.000000\n-2.546534 8.823182 0.000000\n0.000000 8.263494 14.912596\nCa Cr P O\n4 8 8 32\ndirect\n0.470052 0.831292 0.862123 Ca\n0.168708 0.529948 0.637877 Ca\n0.831292 0.470052 0.362123 Ca\n0.529948 0.168708 0.137877 Ca\n0.158902 0.645194 0.963175 Cr\n0.354806 0.841098 0.536825 Cr\n0.841098 0.354806 0.036825 Cr\n0.500000 0.000000 0.000000 Cr\n0.645194 0.158902 0.463175 Cr\n0.692160 0.307840 0.250000 Cr\n0.307840 0.692160 0.750000 Cr\n0.000000 0.500000 0.500000 Cr\n0.052490 0.514220 0.867031 P\n0.768572 0.198695 0.607638 P\n0.947510 0.485780 0.132969 P\n0.198695 0.768572 0.107638 P\n0.514220 0.052490 0.367031 P\n0.485780 0.947510 0.632969 P\n0.231428 0.801305 0.392362 P\n0.801305 0.231428 0.892362 P\n0.698094 0.804857 0.105411 O\n0.825196 0.342085 0.925976 O\n0.804857 0.698094 0.605411 O\n0.806163 0.348388 0.531649 O\n0.192642 0.361156 0.051558 O\n0.558058 0.351194 0.688662 O\n0.651612 0.193837 0.968351 O\n0.892891 0.065755 0.131792 O\n0.193837 0.651612 0.468351 O\n0.657915 0.174804 0.574024 O\n0.872630 0.374627 0.143489 O\n0.607359 0.952294 0.284595 O\n0.174804 0.657915 0.074024 O\n0.065755 0.892891 0.631792 O\n0.301906 0.195143 0.894589 O\n0.127370 0.625373 0.856511 O\n0.952294 0.607359 0.784595 O\n0.348388 0.806163 0.031649 O\n0.374627 0.872630 0.643489 O\n0.392641 0.047706 0.715405 O\n0.934245 0.107109 0.368208 O\n0.361156 0.192642 0.551558 O\n0.107109 0.934245 0.868208 O\n0.351194 0.558058 0.188662 O\n0.342085 0.825196 0.425976 O\n0.195143 0.301906 0.394589 O\n0.047706 0.392641 0.215405 O\n0.638844 0.807358 0.448442 O\n0.807358 0.638844 0.948442 O\n0.648806 0.441942 0.811338 O\n0.441942 0.648806 0.311338 O\n0.625373 0.127370 0.356511 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"P",
"O"
],
"chemical_system": "Ca-Cr-O-P",
"density": 3.310658579343771,
"density_atomic": 0.07759707996807816,
"volume": 670.1283092275087,
"volume_molar": 7.760782702747815,
"formula_full": "Ca4 Cr8 P8 O32",
"formula_reduced": "CaCr2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -430.10579811,
"energy_per_atom": -8.271265348269232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.12979811,
"band_gap": 2.1606,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9988677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.909000Z",
"spacegroup": 15
},
{
"id": "mp-1550",
"created_at": "2022-09-04T14:45:04.612261Z",
"structure_string": "Al1 P1\n1.0\n0.000000 2.753556 2.753556\n2.753556 0.000000 2.753556\n2.753556 2.753556 0.000000\nAl P\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"P"
],
"chemical_system": "Al-P",
"density": 2.3047855617021393,
"density_atomic": 0.047898097103416595,
"volume": 41.75531223467621,
"volume_molar": 12.572818387748516,
"formula_full": "Al1 P1",
"formula_reduced": "AlP",
"formula_anonymous": "AB",
"energy": -10.37842104,
"energy_per_atom": -5.18921052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.37842104,
"band_gap": 1.6294000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.631000Z",
"spacegroup": 216
},
{
"id": "mp-557958",
"created_at": "2022-09-04T14:45:04.617680Z",
"structure_string": "Cs2 K1 Ni1 F6\n1.0\n0.000000 4.546668 4.546668\n4.546668 0.000000 4.546668\n4.546668 4.546668 0.000000\nCs K Ni F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ni\n0.787320 0.212680 0.787320 F\n0.212680 0.212680 0.787320 F\n0.787320 0.787320 0.212680 F\n0.787320 0.212680 0.212680 F\n0.212680 0.787320 0.212680 F\n0.212680 0.787320 0.787320 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ni",
"F"
],
"chemical_system": "Cs-F-K-Ni",
"density": 4.218881689809392,
"density_atomic": 0.05319738390441024,
"volume": 187.97916863673,
"volume_molar": 11.320370134781655,
"formula_full": "Cs2 K1 Ni1 F6",
"formula_reduced": "Cs2KNiF6",
"formula_anonymous": "ABC2D6",
"energy": -46.20527062,
"energy_per_atom": -4.620527062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.89227062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.996000Z",
"spacegroup": 225
},
{
"id": "mp-1203443",
"created_at": "2022-09-04T14:45:04.761965Z",
"structure_string": "Hf12 Fe12 Ge24\n1.0\n7.919212 0.000000 0.000000\n0.000000 9.113820 0.000000\n0.000000 0.000000 10.152261\nHf Fe Ge\n12 12 24\ndirect\n0.743816 0.825890 0.048958 Hf\n0.743816 0.174110 0.951042 Hf\n0.256184 0.674110 0.548958 Hf\n0.256184 0.325890 0.451042 Hf\n0.256184 0.174110 0.951042 Hf\n0.256184 0.825890 0.048958 Hf\n0.743816 0.325890 0.451042 Hf\n0.743816 0.674110 0.548958 Hf\n0.500000 0.835285 0.320974 Hf\n0.500000 0.164715 0.679026 Hf\n0.500000 0.664715 0.820974 Hf\n0.500000 0.335285 0.179026 Hf\n0.749382 0.591939 0.253748 Fe\n0.749382 0.408061 0.746252 Fe\n0.250618 0.908061 0.753748 Fe\n0.250618 0.091939 0.246252 Fe\n0.250618 0.408061 0.746252 Fe\n0.250618 0.591939 0.253748 Fe\n0.749382 0.091939 0.246252 Fe\n0.749382 0.908061 0.753748 Fe\n0.745096 0.000000 0.500000 Fe\n0.254904 0.500000 0.000000 Fe\n0.254904 0.000000 0.500000 Fe\n0.745096 0.500000 0.000000 Fe\n0.843427 0.841466 0.319185 Ge\n0.843427 0.158534 0.680815 Ge\n0.156573 0.658534 0.819185 Ge\n0.156573 0.341466 0.180815 Ge\n0.156573 0.158534 0.680815 Ge\n0.156573 0.841466 0.319185 Ge\n0.843427 0.341466 0.180815 Ge\n0.843427 0.658534 0.819185 Ge\n0.500000 0.540545 0.379831 Ge\n0.500000 0.459455 0.620169 Ge\n0.500000 0.959455 0.879831 Ge\n0.500000 0.040545 0.120169 Ge\n0.000000 0.547538 0.378841 Ge\n0.000000 0.452462 0.621159 Ge\n0.000000 0.952462 0.878841 Ge\n0.000000 0.047538 0.121159 Ge\n0.500000 0.627680 0.102236 Ge\n0.500000 0.372320 0.897764 Ge\n0.500000 0.872320 0.602236 Ge\n0.500000 0.127680 0.397764 Ge\n0.000000 0.624160 0.098694 Ge\n0.000000 0.375840 0.901306 Ge\n0.000000 0.875840 0.598694 Ge\n0.000000 0.124160 0.401306 Ge\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Hf",
"density": 10.323536975826231,
"density_atomic": 0.06550825739865372,
"volume": 732.7320540354729,
"volume_molar": 9.192949101594882,
"formula_full": "Hf12 Fe12 Ge24",
"formula_reduced": "HfFeGe2",
"formula_anonymous": "ABC2",
"energy": -353.94887031,
"energy_per_atom": -7.373934798125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.94887031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0118314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.697000Z",
"spacegroup": 55
},
{
"id": "mp-1199733",
"created_at": "2022-09-04T14:45:04.762907Z",
"structure_string": "Ir4 C4 S4 N24 Cl8 O32\n1.0\n15.755619 0.000000 0.000000\n0.000000 7.503374 0.000000\n0.000000 7.304727 11.744234\nIr C S N Cl O\n4 4 4 24 8 32\ndirect\n0.862312 0.872453 0.243321 Ir\n0.362312 0.127547 0.256679 Ir\n0.137688 0.127547 0.756679 Ir\n0.637688 0.872453 0.743321 Ir\n0.079848 0.691785 0.228405 C\n0.579848 0.308215 0.271595 C\n0.920152 0.308215 0.771595 C\n0.420152 0.691785 0.728405 C\n0.994224 0.550278 0.277691 S\n0.494224 0.449722 0.222309 S\n0.005776 0.449722 0.722309 S\n0.505776 0.550278 0.777691 S\n0.783329 0.030112 0.244339 N\n0.283329 0.969888 0.255661 N\n0.216671 0.969888 0.755661 N\n0.716671 0.030112 0.744339 N\n0.967000 0.995508 0.264228 N\n0.467000 0.004492 0.235772 N\n0.033000 0.004492 0.735772 N\n0.533000 0.995508 0.764228 N\n0.809884 0.625485 0.271094 N\n0.309884 0.374515 0.228906 N\n0.190116 0.374515 0.728906 N\n0.690116 0.625485 0.771094 N\n0.891980 0.984323 0.091594 N\n0.391980 0.015677 0.408406 N\n0.108020 0.015677 0.908406 N\n0.608020 0.984323 0.591594 N\n0.882548 0.675638 0.424797 N\n0.382548 0.324362 0.075203 N\n0.117452 0.324362 0.575203 N\n0.617452 0.675638 0.924797 N\n0.143854 0.789271 0.191112 N\n0.643854 0.210729 0.308888 N\n0.856146 0.210729 0.808888 N\n0.356146 0.789271 0.691112 N\n0.130524 0.376118 0.013359 Cl\n0.630524 0.623882 0.486641 Cl\n0.869476 0.623882 0.986641 Cl\n0.369476 0.376118 0.513359 Cl\n0.137803 0.894276 0.484899 Cl\n0.637803 0.105724 0.015101 Cl\n0.862197 0.105724 0.515101 Cl\n0.362197 0.894276 0.984899 Cl\n0.203429 0.287924 0.986589 O\n0.703429 0.712076 0.513411 O\n0.796571 0.712076 0.013411 O\n0.296571 0.287924 0.486589 O\n0.054264 0.258165 0.018628 O\n0.554264 0.741835 0.481372 O\n0.945736 0.741835 0.981372 O\n0.445736 0.258165 0.518628 O\n0.142646 0.366627 0.119139 O\n0.642646 0.633373 0.380861 O\n0.857354 0.633373 0.880861 O\n0.357354 0.366627 0.619139 O\n0.119991 0.593552 0.917724 O\n0.619991 0.406448 0.582276 O\n0.880009 0.406448 0.082276 O\n0.380009 0.593552 0.417724 O\n0.062823 0.791166 0.471336 O\n0.562823 0.208834 0.028664 O\n0.937177 0.208834 0.528664 O\n0.437177 0.791166 0.971336 O\n0.213554 0.775518 0.491597 O\n0.713554 0.224482 0.008403 O\n0.786446 0.224482 0.508403 O\n0.286446 0.775518 0.991597 O\n0.143256 0.109010 0.390619 O\n0.643256 0.890990 0.109381 O\n0.856744 0.890990 0.609381 O\n0.356744 0.109010 0.890619 O\n0.128903 0.883492 0.593286 O\n0.628903 0.116508 0.906714 O\n0.871097 0.116508 0.406714 O\n0.371097 0.883492 0.093286 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Ir",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ir-N-O-S",
"density": 2.4840225559966855,
"density_atomic": 0.054738996587384195,
"volume": 1388.4068897513528,
"volume_molar": 11.001554897679538,
"formula_full": "Ir4 C4 S4 N24 Cl8 O32",
"formula_reduced": "IrCSN6(ClO4)2",
"formula_anonymous": "ABCD2E6F8",
"energy": -398.96179788,
"energy_per_atom": -5.2494973405263154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.30179788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7332596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.501000Z",
"spacegroup": 14
},
{
"id": "mp-1190644",
"created_at": "2022-09-04T14:45:04.912281Z",
"structure_string": "Y12 Re5 C6\n1.0\n5.253212 -9.098830 0.000000\n5.253212 9.098830 0.000000\n0.000000 0.000000 5.015035\nY Re C\n12 5 6\ndirect\n0.747160 0.192695 0.000000 Y\n0.807305 0.554466 0.000000 Y\n0.445534 0.252840 0.000000 Y\n0.192695 0.747160 0.000000 Y\n0.554466 0.807305 0.000000 Y\n0.252840 0.445534 0.000000 Y\n0.572311 0.572311 0.500000 Y\n0.427689 0.000000 0.500000 Y\n0.000000 0.427689 0.500000 Y\n0.198311 0.198311 0.500000 Y\n0.801689 0.000000 0.500000 Y\n0.000000 0.801689 0.500000 Y\n0.864808 0.864808 0.000000 Re\n0.135192 0.000000 0.000000 Re\n0.000000 0.135192 0.000000 Re\n0.666667 0.333333 0.500000 Re\n0.333333 0.666667 0.500000 Re\n0.725546 0.186063 0.500000 C\n0.813937 0.539482 0.500000 C\n0.460518 0.274454 0.500000 C\n0.186063 0.725546 0.500000 C\n0.539482 0.813937 0.500000 C\n0.274454 0.460518 0.500000 C\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Y",
"Re",
"C"
],
"chemical_system": "C-Re-Y",
"density": 7.16966031932341,
"density_atomic": 0.04797482437002598,
"volume": 479.4181177736648,
"volume_molar": 12.552710383162031,
"formula_full": "Y12 Re5 C6",
"formula_reduced": "Y12Re5C6",
"formula_anonymous": "A5B6C12",
"energy": -197.80212068,
"energy_per_atom": -8.60009220347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.80212068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2469214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.437000Z",
"spacegroup": 189
},
{
"id": "mp-1205162",
"created_at": "2022-09-04T14:45:05.358265Z",
"structure_string": "Np4 Cr4 H32 C8 N16 O32\n1.0\n13.167955 0.000000 0.000000\n0.000000 7.230132 0.000000\n0.000000 6.724415 11.425176\nNp Cr H C N O\n4 4 32 8 16 32\ndirect\n0.574155 0.062229 0.199969 Np\n0.925845 0.062229 0.699969 Np\n0.425845 0.937771 0.800031 Np\n0.074155 0.937771 0.300031 Np\n0.510556 0.628412 0.128930 Cr\n0.989444 0.628412 0.628930 Cr\n0.489444 0.371588 0.871070 Cr\n0.010556 0.371588 0.371070 Cr\n0.579742 0.820178 0.586620 H\n0.920258 0.820178 0.086620 H\n0.420258 0.179822 0.413380 H\n0.079742 0.179822 0.913380 H\n0.707445 0.848488 0.611985 H\n0.792555 0.848488 0.111985 H\n0.292555 0.151512 0.388015 H\n0.207445 0.151512 0.888015 H\n0.768904 0.225466 0.321964 H\n0.731096 0.225466 0.821964 H\n0.231096 0.774534 0.678036 H\n0.268904 0.774534 0.178036 H\n0.813378 0.074527 0.464717 H\n0.686622 0.074527 0.964717 H\n0.186622 0.925473 0.535283 H\n0.313378 0.925473 0.035283 H\n0.778848 0.749174 0.337620 H\n0.721152 0.749174 0.837620 H\n0.221152 0.250826 0.662380 H\n0.278848 0.250826 0.162380 H\n0.808311 0.508127 0.463741 H\n0.691689 0.508127 0.963741 H\n0.191689 0.491873 0.536259 H\n0.308311 0.491873 0.036259 H\n0.556056 0.359032 0.559825 H\n0.943944 0.359032 0.059825 H\n0.443944 0.640968 0.440175 H\n0.056056 0.640968 0.940175 H\n0.684688 0.290364 0.587629 H\n0.815312 0.290364 0.087629 H\n0.315312 0.709636 0.412371 H\n0.184688 0.709636 0.912371 H\n0.661484 0.036156 0.442304 C\n0.838516 0.036156 0.942304 C\n0.338516 0.963844 0.557696 C\n0.161484 0.963844 0.057696 C\n0.655587 0.575567 0.436510 C\n0.844413 0.575567 0.936510 C\n0.344413 0.424433 0.563490 C\n0.155587 0.424433 0.063490 C\n0.648410 0.890090 0.555561 N\n0.851590 0.890090 0.055561 N\n0.351590 0.109910 0.444439 N\n0.148410 0.109910 0.944439 N\n0.754458 0.121233 0.407440 N\n0.745542 0.121233 0.907440 N\n0.245542 0.878767 0.592560 N\n0.254458 0.878767 0.092560 N\n0.754956 0.613247 0.409698 N\n0.745044 0.613247 0.909698 N\n0.245044 0.386753 0.590302 N\n0.254956 0.386753 0.090302 N\n0.630191 0.393638 0.534529 N\n0.869809 0.393638 0.034529 N\n0.369809 0.606362 0.465471 N\n0.130191 0.606362 0.965471 N\n0.438678 0.049301 0.214435 O\n0.061322 0.049301 0.714435 O\n0.561322 0.950699 0.785565 O\n0.938678 0.950699 0.285565 O\n0.711543 0.069936 0.189105 O\n0.788457 0.069936 0.689105 O\n0.288457 0.930064 0.810895 O\n0.211543 0.930064 0.310895 O\n0.432396 0.529119 0.237650 O\n0.067604 0.529119 0.737650 O\n0.567604 0.470881 0.762350 O\n0.932396 0.470881 0.262350 O\n0.558584 0.252982 0.996382 O\n0.941416 0.252982 0.496382 O\n0.441416 0.747018 0.003618 O\n0.058584 0.747018 0.503618 O\n0.585711 0.811463 0.134758 O\n0.914289 0.811463 0.634758 O\n0.414289 0.188537 0.865242 O\n0.085711 0.188537 0.365242 O\n0.582678 0.431187 0.134400 O\n0.917322 0.431187 0.634400 O\n0.417322 0.568813 0.865600 O\n0.082678 0.568813 0.365600 O\n0.585757 0.706505 0.371909 O\n0.914243 0.706505 0.871909 O\n0.414243 0.293495 0.628091 O\n0.085757 0.293495 0.128091 O\n0.586684 0.092031 0.370209 O\n0.913316 0.092031 0.870209 O\n0.413316 0.907969 0.629791 O\n0.086684 0.907969 0.129791 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Np",
"Cr",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-Np-O",
"density": 3.0843353759790384,
"density_atomic": 0.08825590530001032,
"volume": 1087.7459097344818,
"volume_molar": 6.823498937015941,
"formula_full": "Np4 Cr4 H32 C8 N16 O32",
"formula_reduced": "NpCrH8C2(NO2)4",
"formula_anonymous": "ABC2D4E8F8",
"energy": -688.76032988,
"energy_per_atom": -7.174586769583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -653.00432988,
"band_gap": 0.3299000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9975273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.920000Z",
"spacegroup": 14
},
{
"id": "mp-9872",
"created_at": "2022-09-04T14:45:05.493777Z",
"structure_string": "K4 Be1 P2\n1.0\n8.583095 -2.799544 0.000000\n8.583095 2.799544 0.000000\n7.669970 0.000000 4.762198\nK Be P\n4 1 2\ndirect\n0.623124 0.623124 0.623124 K\n0.376876 0.376876 0.376876 K\n0.791401 0.791401 0.791401 K\n0.208599 0.208599 0.208599 K\n0.000000 0.000000 0.000000 Be\n0.921090 0.921090 0.921090 P\n0.078910 0.078910 0.078910 P\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Be",
"P"
],
"chemical_system": "Be-K-P",
"density": 1.6496087293113892,
"density_atomic": 0.03058647149726634,
"volume": 228.85935046890333,
"volume_molar": 19.68890318237011,
"formula_full": "K4 Be1 P2",
"formula_reduced": "K4BeP2",
"formula_anonymous": "AB2C4",
"energy": -21.61501364,
"energy_per_atom": -3.0878590914285717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.61501364,
"band_gap": 0.7752000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007502,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.858000Z",
"spacegroup": 166
},
{
"id": "mp-67",
"created_at": "2022-09-04T14:45:05.794040Z",
"structure_string": "Sc2\n1.0\n1.659328 -2.874040 0.000000\n1.659328 2.874040 0.000000\n0.000000 0.000000 5.178040\nSc\n2\ndirect\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Sc"
],
"chemical_system": "Sc",
"density": 3.023050895931203,
"density_atomic": 0.0404957595482284,
"volume": 49.38788708526633,
"volume_molar": 14.871040393322998,
"formula_full": "Sc2",
"formula_reduced": "Sc",
"formula_anonymous": "A",
"energy": -12.66493821,
"energy_per_atom": -6.332469105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.66493821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8552319,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.094000Z",
"spacegroup": 194
},
{
"id": "mp-18496",
"created_at": "2022-09-04T14:45:04.580267Z",
"structure_string": "Cs4 Mo4 P8 O28\n1.0\n10.611141 0.000000 0.000000\n0.000000 7.878310 0.000000\n0.000000 2.257508 8.377029\nCs Mo P O\n4 4 8 28\ndirect\n0.691664 0.803351 0.551265 Cs\n0.191664 0.196649 0.948735 Cs\n0.308336 0.196649 0.448735 Cs\n0.808336 0.803351 0.051265 Cs\n0.101542 0.760888 0.756868 Mo\n0.601542 0.239112 0.743132 Mo\n0.898458 0.239112 0.243132 Mo\n0.398458 0.760888 0.256868 Mo\n0.128832 0.574078 0.186228 P\n0.628832 0.425922 0.313772 P\n0.871168 0.425922 0.813772 P\n0.371168 0.574078 0.686228 P\n0.401198 0.873372 0.826700 P\n0.901198 0.126628 0.673300 P\n0.598802 0.126628 0.173300 P\n0.098802 0.873372 0.326700 P\n0.058307 0.684565 0.297519 O\n0.558307 0.315435 0.202481 O\n0.941693 0.315435 0.702481 O\n0.441693 0.684565 0.797519 O\n0.993673 0.991695 0.772198 O\n0.493673 0.008305 0.727802 O\n0.006327 0.008305 0.227802 O\n0.506327 0.991695 0.272198 O\n0.230888 0.559344 0.732382 O\n0.730888 0.440656 0.767618 O\n0.769112 0.440656 0.267618 O\n0.269112 0.559344 0.232382 O\n0.090093 0.854468 0.503934 O\n0.590093 0.145532 0.996066 O\n0.909907 0.145532 0.496066 O\n0.409907 0.854468 0.003934 O\n0.232785 0.916781 0.259131 O\n0.732785 0.083219 0.240869 O\n0.767215 0.083219 0.740869 O\n0.267215 0.916781 0.759131 O\n0.397704 0.675418 0.514650 O\n0.897704 0.324582 0.985350 O\n0.602296 0.324582 0.485350 O\n0.102296 0.675418 0.014650 O\n0.570245 0.609284 0.263718 O\n0.070245 0.390716 0.236282 O\n0.429755 0.390716 0.736282 O\n0.929755 0.609284 0.763718 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"P",
"O"
],
"chemical_system": "Cs-Mo-O-P",
"density": 3.8203335179107194,
"density_atomic": 0.06283006463301602,
"volume": 700.3016829124639,
"volume_molar": 9.584807520372147,
"formula_full": "Cs4 Mo4 P8 O28",
"formula_reduced": "CsMoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.96387597,
"energy_per_atom": -7.7946335447727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.91987597,
"band_gap": 3.7947,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.950000Z",
"spacegroup": 14
},
{
"id": "mp-1189495",
"created_at": "2022-09-04T14:45:04.622460Z",
"structure_string": "Tb4 B8 Os4\n1.0\n5.340445 0.000000 0.000000\n0.000000 5.926614 0.000000\n0.000000 0.000000 6.391070\nTb B Os\n4 8 4\ndirect\n0.250000 0.009842 0.336126 Tb\n0.250000 0.509842 0.163874 Tb\n0.750000 0.990158 0.663874 Tb\n0.750000 0.490158 0.836126 Tb\n0.082810 0.364020 0.539582 B\n0.417190 0.864020 0.960418 B\n0.582810 0.635980 0.460418 B\n0.917190 0.135980 0.039582 B\n0.917190 0.635980 0.460418 B\n0.582810 0.135980 0.039582 B\n0.417190 0.364020 0.539582 B\n0.082810 0.864020 0.960418 B\n0.250000 0.176295 0.819380 Os\n0.250000 0.676295 0.680620 Os\n0.750000 0.823705 0.180620 Os\n0.750000 0.323705 0.319380 Os\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tb",
"B",
"Os"
],
"chemical_system": "B-Os-Tb",
"density": 12.174878093182988,
"density_atomic": 0.07909742020468702,
"volume": 202.28219780867013,
"volume_molar": 7.613574177787345,
"formula_full": "Tb4 B8 Os4",
"formula_reduced": "TbB2Os",
"formula_anonymous": "ABC2",
"energy": -125.75443498,
"energy_per_atom": -7.85965218625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.75443498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.569000Z",
"spacegroup": 62
},
{
"id": "mp-20594",
"created_at": "2022-09-04T14:45:04.581124Z",
"structure_string": "Ce8 S16\n1.0\n4.056710 0.000000 0.000000\n0.000000 7.986938 0.000000\n0.000000 0.000000 16.093054\nCe S\n8 16\ndirect\n0.276392 0.371290 0.610927 Ce\n0.723608 0.628710 0.110927 Ce\n0.223608 0.871290 0.610927 Ce\n0.776392 0.128710 0.110927 Ce\n0.776392 0.128710 0.389073 Ce\n0.223608 0.871290 0.889073 Ce\n0.723608 0.628710 0.389073 Ce\n0.276392 0.371290 0.889073 Ce\n0.330240 0.101287 0.250000 S\n0.669760 0.898713 0.750000 S\n0.169760 0.601287 0.250000 S\n0.830240 0.398713 0.750000 S\n0.853164 0.389551 0.250000 S\n0.146836 0.610449 0.750000 S\n0.646836 0.889551 0.250000 S\n0.353164 0.110449 0.750000 S\n0.259907 0.377535 0.067629 S\n0.740093 0.622465 0.567629 S\n0.240093 0.877535 0.067629 S\n0.759907 0.122465 0.567629 S\n0.759907 0.122465 0.932371 S\n0.240093 0.877535 0.432371 S\n0.740093 0.622465 0.932371 S\n0.259907 0.377535 0.432371 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"S"
],
"chemical_system": "Ce-S",
"density": 5.203552014237493,
"density_atomic": 0.04602761771473949,
"volume": 521.4260739876278,
"volume_molar": 13.083755056198621,
"formula_full": "Ce8 S16",
"formula_reduced": "CeS2",
"formula_anonymous": "AB2",
"energy": -162.64807865,
"energy_per_atom": -6.777003277083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.60007865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6863849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.298000Z",
"spacegroup": 62
}
]
}