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=-decomposes_to&page=12188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12186",
"results": [
{
"id": "mp-2723",
"created_at": "2022-09-04T14:48:09.956597Z",
"structure_string": "Ir2 O4\n1.0\n4.544939 0.000000 0.000000\n0.000000 4.544939 0.000000\n0.000000 0.000000 3.189507\nIr O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.691646 0.691646 0.000000 O\n0.191646 0.808354 0.500000 O\n0.308354 0.308354 0.000000 O\n0.808354 0.191646 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ir",
"O"
],
"chemical_system": "Ir-O",
"density": 11.302268731684567,
"density_atomic": 0.09106921086703865,
"volume": 65.88395729880673,
"volume_molar": 6.61270774465406,
"formula_full": "Ir2 O4",
"formula_reduced": "IrO2",
"formula_anonymous": "AB2",
"energy": -45.03406943,
"energy_per_atom": -7.505678238333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.28606943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.921000Z",
"spacegroup": 136
},
{
"id": "mp-685675",
"created_at": "2022-09-04T14:48:09.970300Z",
"structure_string": "Li26 B72 O3\n1.0\n8.218433 0.000000 0.000000\n-4.108693 7.118751 0.000000\n-0.014351 -0.006973 16.473483\nLi B O\n26 72 3\ndirect\n0.760567 0.795471 0.256203 Li\n0.360255 0.711252 0.999868 Li\n0.342435 0.684494 0.248703 Li\n0.346894 0.673690 0.499040 Li\n0.346590 0.672647 0.751886 Li\n0.040237 0.802265 0.230128 Li\n0.848929 0.737083 0.500875 Li\n0.846417 0.736130 0.751649 Li\n0.187112 0.375874 0.996995 Li\n0.015289 0.250693 0.497986 Li\n0.147078 0.292728 0.250128 Li\n0.017116 0.250800 0.749919 Li\n0.271780 0.207074 0.501887 Li\n0.272809 0.206076 0.746467 Li\n0.700747 0.397881 0.000026 Li\n0.677845 0.353599 0.247472 Li\n0.676738 0.341100 0.498304 Li\n0.793987 0.105660 0.002145 Li\n0.676924 0.341156 0.752620 Li\n0.752704 0.955920 0.496862 Li\n0.828310 0.103144 0.243065 Li\n0.752489 0.956674 0.754569 Li\n0.320001 0.115602 0.998439 Li\n0.276991 0.104263 0.256808 Li\n0.168738 0.893093 0.496889 Li\n0.167477 0.891181 0.753357 Li\n0.504574 0.010061 0.200413 B\n0.504863 0.010336 0.450331 B\n0.503956 0.008809 0.051486 B\n0.552124 0.882730 0.126472 B\n0.556151 0.889567 0.374825 B\n0.559798 0.895894 0.625608 B\n0.555836 0.889242 0.875025 B\n0.552320 0.677188 0.126175 B\n0.555517 0.683648 0.375367 B\n0.562853 0.692354 0.625657 B\n0.558394 0.684909 0.874904 B\n0.330475 0.881989 0.126233 B\n0.335666 0.889891 0.374006 B\n0.338334 0.896605 0.625399 B\n0.335319 0.889190 0.875887 B\n0.514265 0.517026 0.450700 B\n0.515484 0.519336 0.699747 B\n0.503181 0.508152 0.050771 B\n0.517381 0.521444 0.550841 B\n0.499196 0.505142 0.301467 B\n0.125940 0.674875 0.124780 B\n0.130353 0.684968 0.373158 B\n0.134482 0.691111 0.625383 B\n0.129718 0.684351 0.876067 B\n0.330660 0.455441 0.125245 B\n0.335361 0.463075 0.378832 B\n0.342176 0.470494 0.624814 B\n0.336613 0.463556 0.872169 B\n0.125597 0.454266 0.124927 B\n0.130375 0.464275 0.377425 B\n0.135468 0.470191 0.624640 B\n0.130712 0.463765 0.872768 B\n0.004719 0.499853 0.199721 B\n0.009207 0.520873 0.449785 B\n0.009400 0.511569 0.949194 B\n0.012374 0.520791 0.699491 B\n0.007715 0.507148 0.300659 B\n0.005800 0.506397 0.050265 B\n0.012064 0.522905 0.550495 B\n0.009066 0.516942 0.800210 B\n0.881068 0.553257 0.125184 B\n0.885103 0.562427 0.373052 B\n0.890069 0.568652 0.625566 B\n0.885380 0.561218 0.876194 B\n0.674062 0.553809 0.126051 B\n0.678970 0.561044 0.373543 B\n0.686078 0.569073 0.625727 B\n0.679544 0.561324 0.876669 B\n0.880081 0.331947 0.124513 B\n0.884980 0.341383 0.377049 B\n0.889501 0.347174 0.624798 B\n0.885749 0.339880 0.873798 B\n0.497503 0.501239 0.200510 B\n0.505311 0.512576 0.949446 B\n0.512022 0.514467 0.800093 B\n0.673370 0.128704 0.125664 B\n0.679650 0.135288 0.376986 B\n0.682860 0.141057 0.625289 B\n0.678997 0.134380 0.873658 B\n0.452002 0.332356 0.125086 B\n0.459163 0.340671 0.377373 B\n0.466423 0.349107 0.624911 B\n0.458439 0.340733 0.874365 B\n0.458531 0.135354 0.377188 B\n0.452233 0.127841 0.125783 B\n0.462188 0.142053 0.625094 B\n0.458029 0.134866 0.873744 B\n0.507622 0.016423 0.699730 B\n0.508148 0.013865 0.949148 B\n0.508868 0.015094 0.301215 B\n0.507343 0.014933 0.550820 B\n0.504671 0.011758 0.800419 B\n0.009053 0.016964 0.246000 O\n0.011538 0.011077 0.498683 O\n0.011608 0.010299 0.753016 O\n",
"nsites": 101,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 1.7347555783988915,
"density_atomic": 0.10479561732581888,
"volume": 963.7807627582557,
"volume_molar": 5.746557836742953,
"formula_full": "Li26 B72 O3",
"formula_reduced": "Li26(B24O)3",
"formula_anonymous": "A3B26C72",
"energy": -576.31374985,
"energy_per_atom": -5.706076731188119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.25274985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0248191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.454000Z",
"spacegroup": 1
},
{
"id": "mp-1203103",
"created_at": "2022-09-04T14:48:09.972450Z",
"structure_string": "Nd24 Ga16\n1.0\n-6.028582 6.028582 7.743958\n6.028582 -6.028582 7.743958\n6.028582 6.028582 -7.743958\nNd Ga\n24 16\ndirect\n0.148552 0.648552 0.500000 Nd\n0.648552 0.148552 0.500000 Nd\n0.851448 0.351448 0.500000 Nd\n0.351448 0.851448 0.500000 Nd\n0.668318 0.168318 0.836635 Nd\n0.331682 0.831682 0.163365 Nd\n0.168318 0.331682 0.500000 Nd\n0.831682 0.668318 0.500000 Nd\n0.066444 0.931349 0.269877 Nd\n0.661472 0.796567 0.730123 Nd\n0.566444 0.296567 0.135095 Nd\n0.161472 0.431349 0.864905 Nd\n0.796567 0.066444 0.135095 Nd\n0.931349 0.661472 0.864905 Nd\n0.431349 0.566444 0.269877 Nd\n0.296567 0.161472 0.730123 Nd\n0.933556 0.068651 0.730123 Nd\n0.338528 0.203433 0.269877 Nd\n0.433556 0.703433 0.864905 Nd\n0.838528 0.568651 0.135095 Nd\n0.203433 0.933556 0.864905 Nd\n0.068651 0.338528 0.135095 Nd\n0.568651 0.433556 0.730123 Nd\n0.703433 0.838528 0.269877 Nd\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.115621 0.615621 0.731242 Ga\n0.884379 0.384379 0.268758 Ga\n0.615621 0.884379 0.500000 Ga\n0.384379 0.115621 0.500000 Ga\n0.879475 0.379475 0.856647 Ga\n0.522828 0.022828 0.143353 Ga\n0.379475 0.522828 0.500000 Ga\n0.022828 0.879475 0.500000 Ga\n0.120525 0.620525 0.143353 Ga\n0.477172 0.977172 0.856647 Ga\n0.620525 0.477172 0.500000 Ga\n0.977172 0.120525 0.500000 Ga\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Nd",
"Ga"
],
"chemical_system": "Ga-Nd",
"density": 6.751687928614578,
"density_atomic": 0.03553093745216553,
"volume": 1125.7794718715502,
"volume_molar": 16.94900611082234,
"formula_full": "Nd24 Ga16",
"formula_reduced": "Nd3Ga2",
"formula_anonymous": "A2B3",
"energy": -182.02201245,
"energy_per_atom": -4.55055031125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.02201245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.855000Z",
"spacegroup": 140
},
{
"id": "mp-1104320",
"created_at": "2022-09-04T14:48:09.991138Z",
"structure_string": "Ti4 Ga1 S8\n1.0\n0.000000 4.986121 4.986121\n4.986121 0.000000 4.986121\n4.986121 4.986121 0.000000\nTi Ga S\n4 1 8\ndirect\n0.611739 0.611739 0.164784 Ti\n0.611739 0.164784 0.611739 Ti\n0.164784 0.611739 0.611739 Ti\n0.611739 0.611739 0.611739 Ti\n0.000000 0.000000 0.000000 Ga\n0.373658 0.373658 0.879025 S\n0.373658 0.879025 0.373658 S\n0.879025 0.373658 0.373658 S\n0.373658 0.373658 0.373658 S\n0.866677 0.866677 0.399968 S\n0.866677 0.399968 0.866677 S\n0.399968 0.866677 0.866677 S\n0.866677 0.866677 0.866677 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"S"
],
"chemical_system": "Ga-S-Ti",
"density": 3.4675126495969395,
"density_atomic": 0.0524354399485824,
"volume": 247.92392345229968,
"volume_molar": 11.484867421547799,
"formula_full": "Ti4 Ga1 S8",
"formula_reduced": "Ti4GaS8",
"formula_anonymous": "AB4C8",
"energy": -87.81187768,
"energy_per_atom": -6.754759821538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.78787768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0087395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.440000Z",
"spacegroup": 216
},
{
"id": "mp-1097662",
"created_at": "2022-09-04T14:48:10.013994Z",
"structure_string": "Nb1 In1 Tc2\n1.0\n-4.974857 5.723510 7.965897\n4.974857 -5.723510 7.965897\n4.974857 5.723510 -7.965897\nNb In Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 In\n0.000000 0.223861 0.223861 Tc\n0.000000 0.776139 0.776139 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"In",
"Tc"
],
"chemical_system": "In-Nb-Tc",
"density": 0.7389181736837787,
"density_atomic": 0.004408818960681663,
"volume": 907.2724545218218,
"volume_molar": 136.59306072002775,
"formula_full": "Nb1 In1 Tc2",
"formula_reduced": "NbInTc2",
"formula_anonymous": "ABC2",
"energy": -20.54256467,
"energy_per_atom": -5.1356411675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.54256467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0646315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.603000Z",
"spacegroup": 71
},
{
"id": "mp-1209958",
"created_at": "2022-09-04T14:48:10.016899Z",
"structure_string": "Nd2 Tl2 W4 O16\n1.0\n5.449977 5.510747 0.000000\n-5.449977 5.510747 0.000000\n0.000000 4.842350 5.796718\nNd Tl W O\n2 2 4 16\ndirect\n0.775461 0.224539 0.750000 Nd\n0.224539 0.775461 0.250000 Nd\n0.204212 0.795788 0.750000 Tl\n0.795788 0.204212 0.250000 Tl\n0.697499 0.687535 0.778706 W\n0.302501 0.312465 0.221294 W\n0.312465 0.302501 0.721294 W\n0.687535 0.697499 0.278706 W\n0.620232 0.751236 0.558570 O\n0.379768 0.248764 0.441430 O\n0.248764 0.379768 0.941430 O\n0.751236 0.620232 0.058570 O\n0.383238 0.071067 0.868113 O\n0.616762 0.928933 0.131887 O\n0.928933 0.616762 0.631887 O\n0.071067 0.383238 0.368113 O\n0.584104 0.370691 0.972423 O\n0.415896 0.629309 0.027577 O\n0.629309 0.415896 0.527577 O\n0.370691 0.584104 0.472423 O\n0.785997 0.946913 0.689432 O\n0.214003 0.053087 0.310568 O\n0.053087 0.214003 0.810568 O\n0.946913 0.785997 0.189432 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Tl",
"W",
"O"
],
"chemical_system": "Nd-O-Tl-W",
"density": 8.053020939170606,
"density_atomic": 0.0689277227560644,
"volume": 348.1908155436403,
"volume_molar": 8.736892093929159,
"formula_full": "Nd2 Tl2 W4 O16",
"formula_reduced": "NdTl(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -204.90175576,
"energy_per_atom": -8.537573156666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.15775576,
"band_gap": 3.2520000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.805000Z",
"spacegroup": 15
},
{
"id": "mp-754281",
"created_at": "2022-09-04T14:48:10.045246Z",
"structure_string": "Li4 Cr4 Fe4 O16\n1.0\n5.877716 0.000000 0.000000\n0.000000 5.877716 0.000000\n0.000000 0.000000 8.380306\nLi Cr Fe O\n4 4 4 16\ndirect\n0.500000 0.731525 0.000000 Li\n0.500000 0.268475 0.500000 Li\n0.731525 0.500000 0.250000 Li\n0.268475 0.500000 0.750000 Li\n0.735059 0.000000 0.250000 Cr\n0.000000 0.735059 0.000000 Cr\n0.000000 0.264941 0.500000 Cr\n0.264941 0.000000 0.750000 Cr\n0.755878 0.755878 0.625000 Fe\n0.755878 0.244122 0.875000 Fe\n0.244122 0.755878 0.375000 Fe\n0.244122 0.244122 0.125000 Fe\n0.516331 0.768094 0.256742 O\n0.516331 0.231906 0.243258 O\n0.768094 0.516331 0.993258 O\n0.768094 0.483669 0.506742 O\n0.766494 0.981014 0.012455 O\n0.766494 0.018986 0.487545 O\n0.981014 0.766494 0.237545 O\n0.981014 0.233506 0.262455 O\n0.018986 0.766494 0.762455 O\n0.018986 0.233506 0.737545 O\n0.233506 0.018986 0.512455 O\n0.233506 0.981014 0.987545 O\n0.231906 0.516331 0.006742 O\n0.231906 0.483669 0.493258 O\n0.483669 0.768094 0.743258 O\n0.483669 0.231906 0.756742 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.101570871879566,
"density_atomic": 0.09671213227943318,
"volume": 289.5190018052625,
"volume_molar": 6.226872077021375,
"formula_full": "Li4 Cr4 Fe4 O16",
"formula_reduced": "LiCrFeO4",
"formula_anonymous": "ABCD4",
"energy": -213.92862964,
"energy_per_atom": -7.640308201428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.91662964,
"band_gap": 0.7231999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.793000Z",
"spacegroup": 95
},
{
"id": "mp-1235784",
"created_at": "2022-09-04T14:48:10.284828Z",
"structure_string": "Sr2 Li1 Cd1 W1 O6\n1.0\n5.663482 -0.488146 -2.483698\n-2.579496 5.398684 -2.926981\n0.263449 -0.150827 5.437342\nSr Li Cd W O\n2 1 1 1 6\ndirect\n0.717786 0.276915 0.459111 Sr\n0.282214 0.723085 0.540889 Sr\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 W\n0.686959 0.850665 0.036695 O\n0.166168 0.838731 0.156643 O\n0.833831 0.161269 0.843357 O\n0.313041 0.149335 0.963305 O\n0.152671 0.313256 0.493934 O\n0.847329 0.686744 0.506066 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Cd",
"W",
"O"
],
"chemical_system": "Cd-Li-O-Sr-W",
"density": 5.967430781346536,
"density_atomic": 0.06881689514057633,
"volume": 159.84446809943475,
"volume_molar": 8.75096260547387,
"formula_full": "Sr2 Li1 Cd1 W1 O6",
"formula_reduced": "Sr2LiCdWO6",
"formula_anonymous": "ABCD2E6",
"energy": -75.30750284,
"energy_per_atom": -6.846136621818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.74750284,
"band_gap": 1.7062,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0002111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.448000Z",
"spacegroup": 12
},
{
"id": "mp-510001",
"created_at": "2022-09-04T14:48:09.952333Z",
"structure_string": "Ca4 Ni14 P8\n1.0\n3.689831 0.000000 0.000000\n0.000000 9.194226 0.000000\n0.000000 0.000000 10.355834\nCa Ni P\n4 14 8\ndirect\n0.000000 0.060607 0.394597 Ca\n0.500000 0.939393 0.894597 Ca\n0.000000 0.437651 0.178611 Ca\n0.500000 0.562349 0.678611 Ca\n0.000000 0.059393 0.700376 Ni\n0.500000 0.940607 0.200376 Ni\n0.000000 0.728576 0.508417 Ni\n0.500000 0.271424 0.008417 Ni\n0.000000 0.095352 0.095681 Ni\n0.500000 0.904648 0.595681 Ni\n0.000000 0.748154 0.273290 Ni\n0.500000 0.251846 0.773290 Ni\n0.000000 0.304728 0.600417 Ni\n0.500000 0.695272 0.100417 Ni\n0.000000 0.683949 0.913580 Ni\n0.500000 0.316051 0.413580 Ni\n0.000000 0.415280 0.873216 Ni\n0.500000 0.584720 0.373216 Ni\n0.000000 0.180697 0.891631 P\n0.500000 0.819303 0.391631 P\n0.000000 0.843505 0.083268 P\n0.500000 0.156495 0.583268 P\n0.000000 0.812405 0.711919 P\n0.500000 0.187595 0.211919 P\n0.000000 0.478644 0.459095 P\n0.500000 0.521356 0.959095 P\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"P"
],
"chemical_system": "Ca-Ni-P",
"density": 5.812731731960331,
"density_atomic": 0.07400594654720453,
"volume": 351.3231194660277,
"volume_molar": 8.137374144871982,
"formula_full": "Ca4 Ni14 P8",
"formula_reduced": "Ca2Ni7P4",
"formula_anonymous": "A2B4C7",
"energy": -151.65195027,
"energy_per_atom": -5.832767318076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.65195027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.497000Z",
"spacegroup": 31
},
{
"id": "mp-1048179",
"created_at": "2022-09-04T14:48:09.963801Z",
"structure_string": "Ba2 Cu8 O14\n1.0\n3.198071 -5.539222 0.000000\n3.198071 5.539222 0.000000\n0.000000 0.000000 10.320569\nBa Cu O\n2 8 14\ndirect\n0.666667 0.333333 0.492516 Ba\n0.333333 0.666667 0.992516 Ba\n0.830374 0.169626 0.190141 Cu\n0.660748 0.830374 0.690141 Cu\n0.169626 0.339252 0.690141 Cu\n0.830374 0.660748 0.190141 Cu\n0.339252 0.169626 0.190141 Cu\n0.169626 0.830374 0.690141 Cu\n0.000000 0.000000 0.437385 Cu\n0.000000 0.000000 0.937385 Cu\n0.848335 0.151665 0.012545 O\n0.696671 0.848335 0.512545 O\n0.151665 0.303329 0.512545 O\n0.848335 0.696671 0.012545 O\n0.303329 0.151665 0.012545 O\n0.151665 0.848335 0.512545 O\n0.000000 0.000000 0.752722 O\n0.000000 0.000000 0.252722 O\n0.518687 0.481313 0.254456 O\n0.037375 0.518687 0.754456 O\n0.481313 0.962625 0.754456 O\n0.518687 0.037375 0.254456 O\n0.481313 0.518687 0.754456 O\n0.962625 0.481313 0.254456 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 4.5731339634378365,
"density_atomic": 0.06563579229121021,
"volume": 365.6541524404517,
"volume_molar": 9.17508656447874,
"formula_full": "Ba2 Cu8 O14",
"formula_reduced": "BaCu4O7",
"formula_anonymous": "AB4C7",
"energy": -129.8312304,
"energy_per_atom": -5.4096346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.2132304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9734451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.248000Z",
"spacegroup": 186
},
{
"id": "mp-1038455",
"created_at": "2022-09-04T14:48:09.966429Z",
"structure_string": "Mg30 Bi1 B1 O32\n1.0\n8.627758 0.000000 0.000000\n0.000000 8.627758 0.000000\n0.000000 0.000000 8.623033\nMg Bi B O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.239410 0.239410 0.000000 Mg\n0.760590 0.239410 0.000000 Mg\n0.239410 0.760590 0.000000 Mg\n0.760590 0.760590 0.000000 Mg\n0.248188 0.248188 0.500000 Mg\n0.751812 0.248188 0.500000 Mg\n0.248188 0.751812 0.500000 Mg\n0.751812 0.751812 0.500000 Mg\n0.246616 0.000000 0.248374 Mg\n0.753384 0.000000 0.248374 Mg\n0.241479 0.500000 0.256570 Mg\n0.758521 0.500000 0.256570 Mg\n0.246616 0.000000 0.751626 Mg\n0.753384 0.000000 0.751626 Mg\n0.241479 0.500000 0.743430 Mg\n0.758521 0.500000 0.743430 Mg\n0.000000 0.246616 0.248374 Mg\n0.500000 0.241479 0.256570 Mg\n0.000000 0.753384 0.248374 Mg\n0.500000 0.758521 0.256570 Mg\n0.000000 0.246616 0.751626 Mg\n0.500000 0.241479 0.743430 Mg\n0.000000 0.753384 0.751626 Mg\n0.500000 0.758521 0.743430 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.265326 O\n0.500000 0.000000 0.254600 O\n0.000000 0.500000 0.254600 O\n0.500000 0.500000 0.267152 O\n0.000000 0.000000 0.734674 O\n0.500000 0.000000 0.745400 O\n0.000000 0.500000 0.745400 O\n0.500000 0.500000 0.732848 O\n0.250696 0.250696 0.248630 O\n0.749304 0.250696 0.248630 O\n0.250696 0.749304 0.248630 O\n0.749304 0.749304 0.248630 O\n0.250696 0.250696 0.751370 O\n0.749304 0.250696 0.751370 O\n0.250696 0.749304 0.751370 O\n0.749304 0.749304 0.751370 O\n0.263515 0.000000 0.000000 O\n0.736485 0.000000 0.000000 O\n0.234603 0.500000 0.000000 O\n0.765397 0.500000 0.000000 O\n0.252063 0.000000 0.500000 O\n0.747937 0.000000 0.500000 O\n0.248565 0.500000 0.500000 O\n0.751435 0.500000 0.500000 O\n0.000000 0.263515 0.000000 O\n0.500000 0.234603 0.000000 O\n0.000000 0.736485 0.000000 O\n0.500000 0.765397 0.000000 O\n0.000000 0.252063 0.500000 O\n0.500000 0.248565 0.500000 O\n0.000000 0.747937 0.500000 O\n0.500000 0.751435 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Mg-O",
"density": 3.7793771046717413,
"density_atomic": 0.09970662494611068,
"volume": 641.8831249637689,
"volume_molar": 6.03986020312576,
"formula_full": "Mg30 Bi1 B1 O32",
"formula_reduced": "Mg30BiBO32",
"formula_anonymous": "ABC30D32",
"energy": -397.77853796,
"energy_per_atom": -6.215289655625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.79453796,
"band_gap": 2.1736000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.991000Z",
"spacegroup": 123
},
{
"id": "mp-1376731",
"created_at": "2022-09-04T14:48:09.986180Z",
"structure_string": "Zn2 Bi4 O10\n1.0\n-3.683944 0.000000 0.000000\n-0.003675 -5.298138 0.000000\n1.669401 1.053756 13.108632\nZn Bi O\n2 4 10\ndirect\n0.461796 0.870747 0.730832 Zn\n0.934790 0.107701 0.238345 Zn\n0.810709 0.370338 0.878478 Bi\n0.399390 0.586504 0.116819 Bi\n0.094805 0.647701 0.397553 Bi\n0.722458 0.305792 0.587728 Bi\n0.999113 0.497092 0.241984 O\n0.671502 0.526523 0.732620 O\n0.318931 0.576106 0.915724 O\n0.878626 0.391141 0.042658 O\n0.166325 0.564960 0.556158 O\n0.595796 0.462610 0.406046 O\n0.979669 0.032659 0.689982 O\n0.999280 0.023243 0.392111 O\n0.413879 0.995158 0.188551 O\n0.524336 0.038873 0.869588 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Zn",
"density": 7.312681954438354,
"density_atomic": 0.0625354565841768,
"volume": 255.85485217434942,
"volume_molar": 9.629962087018276,
"formula_full": "Zn2 Bi4 O10",
"formula_reduced": "ZnBi2O5",
"formula_anonymous": "AB2C5",
"energy": -88.82753955000001,
"energy_per_atom": -5.551721221875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.95753955,
"band_gap": 0.2657000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.187000Z",
"spacegroup": 1
}
]
}