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=nsites&page=10218",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10216",
"results": [
{
"id": "mp-1211791",
"created_at": "2022-09-04T14:47:08.612373Z",
"structure_string": "Lu4 S6 O40\n1.0\n0.000000 -6.497794 0.000000\n-6.516118 3.248897 1.275764\n-0.335666 0.000000 -18.245201\nLu S O\n4 6 40\ndirect\n0.812181 0.665339 0.603949 Lu\n0.187819 0.334661 0.396051 Lu\n0.146841 0.334661 0.896051 Lu\n0.853159 0.665339 0.103949 Lu\n0.758254 0.572290 0.911275 S\n0.241746 0.427710 0.088725 S\n0.185964 0.427710 0.588725 S\n0.814036 0.572290 0.411275 S\n0.700364 0.000000 0.750000 S\n0.299636 0.000000 0.250000 S\n0.333157 0.592590 0.816814 O\n0.666843 0.407410 0.183186 O\n0.740567 0.407410 0.683186 O\n0.259433 0.592590 0.316814 O\n0.317576 0.681509 0.932261 O\n0.682424 0.318491 0.067739 O\n0.636067 0.318491 0.567739 O\n0.363933 0.681509 0.432261 O\n0.520571 0.408181 0.887923 O\n0.479429 0.591819 0.112077 O\n0.112390 0.591819 0.612077 O\n0.887610 0.408181 0.387923 O\n0.769239 0.684675 0.987005 O\n0.230761 0.315325 0.012995 O\n0.084564 0.315325 0.512995 O\n0.915436 0.684675 0.487005 O\n0.518204 0.913448 0.801979 O\n0.481796 0.086552 0.198021 O\n0.604756 0.086552 0.698021 O\n0.395244 0.913448 0.301979 O\n0.817514 0.704505 0.853577 O\n0.182486 0.295495 0.146423 O\n0.113009 0.295495 0.646423 O\n0.886991 0.704505 0.353577 O\n0.439888 0.528798 0.586960 O\n0.560112 0.471202 0.413040 O\n0.911091 0.471202 0.913040 O\n0.088909 0.528798 0.086960 O\n0.114763 0.999509 0.865633 O\n0.885237 0.000491 0.134367 O\n0.115254 0.000491 0.634367 O\n0.884746 0.999509 0.365633 O\n0.786405 0.931448 0.567215 O\n0.213595 0.068552 0.432785 O\n0.854956 0.068552 0.932785 O\n0.145044 0.931448 0.067215 O\n0.752580 0.836294 0.708780 O\n0.247420 0.163706 0.291220 O\n0.916287 0.163706 0.791220 O\n0.083713 0.836294 0.208780 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Lu",
"S",
"O"
],
"chemical_system": "Lu-O-S",
"density": 3.281777673151513,
"density_atomic": 0.06449186970649871,
"volume": 775.2915247696967,
"volume_molar": 9.33782938439628,
"formula_full": "Lu4 S6 O40",
"formula_reduced": "Lu2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.43832573000003,
"energy_per_atom": -5.9687665146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.95832573,
"band_gap": 0.2689999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9800838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.437000Z",
"spacegroup": 15
},
{
"id": "mp-696129",
"created_at": "2022-09-04T14:47:07.867156Z",
"structure_string": "Li20 Si2 P4 S24\n1.0\n8.770902 0.000000 0.000000\n0.000000 8.770902 0.000000\n0.000000 0.000000 12.618974\nLi Si P S\n20 2 4 24\ndirect\n0.230944 0.273468 0.295039 Li\n0.769056 0.726532 0.295039 Li\n0.273468 0.769056 0.795039 Li\n0.726532 0.230944 0.795039 Li\n0.230944 0.726532 0.295039 Li\n0.769056 0.273468 0.295039 Li\n0.273468 0.230944 0.795039 Li\n0.726532 0.769056 0.795039 Li\n0.000000 0.000000 0.939476 Li\n0.000000 0.000000 0.439476 Li\n0.500000 0.500000 0.548136 Li\n0.500000 0.500000 0.048136 Li\n0.257151 0.724935 0.036308 Li\n0.742849 0.275065 0.036308 Li\n0.275065 0.257151 0.536308 Li\n0.724935 0.742849 0.536308 Li\n0.275065 0.742849 0.536308 Li\n0.724935 0.257151 0.536308 Li\n0.257151 0.275065 0.036308 Li\n0.742849 0.724935 0.036308 Li\n0.500000 0.500000 0.801233 Si\n0.500000 0.500000 0.301233 Si\n0.000000 0.000000 0.685899 P\n0.000000 0.000000 0.185899 P\n0.000000 0.500000 0.503642 P\n0.500000 0.000000 0.003642 P\n0.000000 0.694721 0.411277 S\n0.000000 0.305279 0.411277 S\n0.305279 0.000000 0.911277 S\n0.694721 0.000000 0.911277 S\n0.500000 0.190299 0.097156 S\n0.500000 0.809701 0.097156 S\n0.190299 0.500000 0.597156 S\n0.809701 0.500000 0.597156 S\n0.000000 0.803955 0.093959 S\n0.000000 0.196045 0.093959 S\n0.196045 0.000000 0.593959 S\n0.803955 0.000000 0.593959 S\n0.500000 0.298548 0.399741 S\n0.500000 0.701452 0.399741 S\n0.298548 0.500000 0.899741 S\n0.701452 0.500000 0.899741 S\n0.000000 0.192650 0.777359 S\n0.000000 0.807350 0.777359 S\n0.807350 0.000000 0.277359 S\n0.192650 0.000000 0.277359 S\n0.500000 0.698863 0.702227 S\n0.500000 0.301137 0.702227 S\n0.698863 0.500000 0.202227 S\n0.301137 0.500000 0.202227 S\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Si",
"P",
"S"
],
"chemical_system": "Li-P-S-Si",
"density": 1.861844652323691,
"density_atomic": 0.05150595472335831,
"volume": 970.7615414286195,
"volume_molar": 11.692125293755437,
"formula_full": "Li20 Si2 P4 S24",
"formula_reduced": "Li10Si(PS6)2",
"formula_anonymous": "AB2C10D12",
"energy": -231.91438247,
"energy_per_atom": -4.6382876494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.84238247,
"band_gap": 2.3831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.015000Z",
"spacegroup": 105
},
{
"id": "mp-768003",
"created_at": "2022-09-04T14:47:02.893166Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.617766 0.000000 0.000000\n0.000000 9.073570 0.000000\n0.000000 0.138506 10.589597\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.078505 0.380882 Na\n0.006509 0.255801 0.631458 Na\n0.493491 0.255801 0.631458 Na\n0.999376 0.237580 0.113817 Na\n0.500624 0.237580 0.113817 Na\n0.499376 0.762420 0.886183 Na\n0.000624 0.762420 0.886183 Na\n0.506509 0.744199 0.368542 Na\n0.993491 0.744199 0.368542 Na\n0.750000 0.921495 0.619118 Na\n0.750000 0.358027 0.889311 Mn\n0.750000 0.355104 0.388058 Mn\n0.250000 0.644896 0.611942 Mn\n0.250000 0.641973 0.110689 Mn\n0.250000 0.423926 0.851533 P\n0.250000 0.419502 0.349932 P\n0.750000 0.580498 0.650068 P\n0.750000 0.576074 0.148467 P\n0.750000 0.070176 0.858768 C\n0.750000 0.065865 0.370081 C\n0.250000 0.934135 0.629919 C\n0.250000 0.929824 0.141232 C\n0.250000 0.075473 0.625229 O\n0.250000 0.070109 0.145505 O\n0.750000 0.142103 0.965920 O\n0.750000 0.137487 0.478067 O\n0.750000 0.150964 0.756031 O\n0.750000 0.144042 0.266993 O\n0.060412 0.332916 0.890696 O\n0.439588 0.332916 0.890696 O\n0.065061 0.323716 0.386548 O\n0.434939 0.323716 0.386548 O\n0.250000 0.442368 0.704402 O\n0.750000 0.429904 0.584189 O\n0.250000 0.445107 0.202056 O\n0.750000 0.422220 0.086915 O\n0.250000 0.577780 0.913085 O\n0.750000 0.554893 0.797944 O\n0.250000 0.570096 0.415811 O\n0.750000 0.557632 0.295598 O\n0.565061 0.676284 0.613452 O\n0.934939 0.676284 0.613452 O\n0.560412 0.667084 0.109304 O\n0.939588 0.667084 0.109304 O\n0.250000 0.855958 0.733007 O\n0.250000 0.849036 0.243969 O\n0.250000 0.862513 0.521933 O\n0.250000 0.857897 0.034080 O\n0.750000 0.929891 0.854495 O\n0.750000 0.924527 0.374771 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.7931203618438913,
"density_atomic": 0.07863229851031155,
"volume": 635.8710217970188,
"volume_molar": 7.65860959693335,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.79941663,
"energy_per_atom": -7.2759883326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.89141663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0008139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.772000Z",
"spacegroup": 11
},
{
"id": "mp-1227225",
"created_at": "2022-09-04T14:47:07.095181Z",
"structure_string": "Ca5 Ti1 Sn4 B10 O30\n1.0\n4.897284 0.000000 0.000000\n-0.001683 6.130138 0.000000\n-2.445546 -2.475555 18.826452\nCa Ti Sn B O\n5 1 4 10 30\ndirect\n0.401660 0.600429 0.801921 Ca\n0.199988 0.799963 0.399979 Ca\n0.800012 0.200037 0.600021 Ca\n0.000000 0.000000 0.000000 Ca\n0.598340 0.399571 0.198079 Ca\n0.500000 0.500000 0.000000 Ti\n0.100367 0.899690 0.199816 Sn\n0.699975 0.300100 0.399899 Sn\n0.300025 0.699900 0.600101 Sn\n0.899633 0.100310 0.800184 Sn\n0.954962 0.523356 0.906887 B\n0.752132 0.726385 0.504294 B\n0.351884 0.126554 0.704327 B\n0.550381 0.920957 0.103187 B\n0.152006 0.326395 0.304147 B\n0.045038 0.476644 0.093113 B\n0.847994 0.673605 0.695853 B\n0.449619 0.079043 0.896813 B\n0.648116 0.873446 0.295673 B\n0.247868 0.273615 0.495706 B\n0.244486 0.214078 0.244218 O\n0.844197 0.614325 0.444309 O\n0.444142 0.014467 0.644379 O\n0.035718 0.416131 0.844491 O\n0.633440 0.800839 0.043500 O\n0.271268 0.944787 0.108073 O\n0.871556 0.342361 0.307964 O\n0.472074 0.742253 0.508320 O\n0.071858 0.142068 0.708470 O\n0.678208 0.541858 0.914795 O\n0.739565 0.036011 0.155127 O\n0.338175 0.439738 0.357113 O\n0.938618 0.839863 0.557132 O\n0.537867 0.240218 0.757254 O\n0.155132 0.629976 0.957601 O\n0.964282 0.583869 0.155509 O\n0.555858 0.985533 0.355621 O\n0.155803 0.385675 0.555691 O\n0.755514 0.785922 0.755782 O\n0.366560 0.199161 0.956500 O\n0.928142 0.857932 0.291530 O\n0.527926 0.257747 0.491680 O\n0.128444 0.657639 0.692036 O\n0.728732 0.055213 0.891927 O\n0.321792 0.458142 0.085205 O\n0.462133 0.759782 0.242746 O\n0.061382 0.160137 0.442868 O\n0.661825 0.560262 0.642887 O\n0.260435 0.963989 0.844873 O\n0.844868 0.370024 0.042399 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Sn",
"B",
"O"
],
"chemical_system": "B-Ca-O-Sn-Ti",
"density": 3.8523024051185097,
"density_atomic": 0.0884659165906949,
"volume": 565.1894190090734,
"volume_molar": 6.8073004746705195,
"formula_full": "Ca5 Ti1 Sn4 B10 O30",
"formula_reduced": "Ca5TiSn4(BO3)10",
"formula_anonymous": "AB4C5D10E30",
"energy": -394.85541661,
"energy_per_atom": -7.8971083322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.24541661,
"band_gap": 3.092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.431000Z",
"spacegroup": 2
},
{
"id": "mp-558443",
"created_at": "2022-09-04T14:47:02.138741Z",
"structure_string": "Na8 U2 Mo8 O32\n1.0\n-5.727722 5.727722 6.031446\n5.727722 -5.727722 6.031446\n5.727722 5.727722 -6.031446\nNa U Mo O\n8 2 8 32\ndirect\n0.057404 0.164668 0.661141 Na\n0.503528 0.396264 0.338859 Na\n0.246472 0.853736 0.161141 Na\n0.835332 0.496472 0.892736 Na\n0.146264 0.307404 0.392736 Na\n0.603736 0.942596 0.107264 Na\n0.914668 0.753528 0.607264 Na\n0.692596 0.085332 0.838859 Na\n0.500000 0.500000 0.000000 U\n0.250000 0.750000 0.500000 U\n0.155078 0.424723 0.089887 Mo\n0.815191 0.405078 0.230355 Mo\n0.174723 0.584836 0.769645 Mo\n0.415164 0.184809 0.589887 Mo\n0.575277 0.665164 0.730355 Mo\n0.934809 0.844922 0.269645 Mo\n0.334836 0.065191 0.910113 Mo\n0.594922 0.825277 0.410113 Mo\n0.727621 0.192226 0.120094 O\n0.455894 0.283244 0.051637 O\n0.231607 0.404258 0.948363 O\n0.677868 0.642473 0.620094 O\n0.226643 0.638137 0.240052 O\n0.736592 0.476643 0.088506 O\n0.672381 0.868039 0.888636 O\n0.398085 0.986592 0.759948 O\n0.072132 0.607527 0.879906 O\n0.022379 0.057774 0.379906 O\n0.807774 0.927868 0.535395 O\n0.077619 0.381961 0.611364 O\n0.392473 0.272379 0.464605 O\n0.523357 0.611863 0.259948 O\n0.131961 0.020597 0.804342 O\n0.618039 0.229403 0.695658 O\n0.357527 0.977621 0.035395 O\n0.154258 0.705894 0.672650 O\n0.979403 0.783745 0.111364 O\n0.533745 0.922381 0.304342 O\n0.013408 0.773357 0.411494 O\n0.388137 0.648085 0.911494 O\n0.361863 0.601915 0.588506 O\n0.518393 0.845742 0.551637 O\n0.595742 0.544106 0.827350 O\n0.216255 0.327619 0.195658 O\n0.351915 0.263408 0.740052 O\n0.770597 0.466255 0.388636 O\n0.033244 0.481607 0.327350 O\n0.942226 0.322132 0.964605 O\n0.294106 0.966756 0.448363 O\n0.716756 0.768393 0.172650 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"U",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-U",
"density": 4.069006499014638,
"density_atomic": 0.06317201171045526,
"volume": 791.4897538671349,
"volume_molar": 9.532925415771281,
"formula_full": "Na8 U2 Mo8 O32",
"formula_reduced": "Na4U(MoO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -393.34184125,
"energy_per_atom": -7.866836825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.74184125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9420146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.266000Z",
"spacegroup": 88
},
{
"id": "mp-1224238",
"created_at": "2022-09-04T14:47:08.964893Z",
"structure_string": "K4 Mg2 H16 S4 O24\n1.0\n5.914470 4.877722 -0.550379\n5.914470 -4.877722 -0.550379\n-0.001550 0.000000 -10.040658\nK Mg H S O\n4 2 16 4 24\ndirect\n0.095678 0.564383 0.249415 K\n0.570669 0.095119 0.246874 K\n0.904881 0.429331 0.753126 K\n0.435617 0.904322 0.750585 K\n0.000050 0.999950 0.000000 Mg\n0.500556 0.499444 0.500000 Mg\n0.219430 0.666790 0.961856 H\n0.666757 0.219723 0.961500 H\n0.780277 0.333243 0.038500 H\n0.333210 0.780570 0.038144 H\n0.055142 0.050812 0.726883 H\n0.949188 0.944858 0.273117 H\n0.924123 0.916488 0.742217 H\n0.083512 0.075877 0.257783 H\n0.285920 0.546629 0.727210 H\n0.546585 0.284220 0.727300 H\n0.715780 0.453415 0.272700 H\n0.453371 0.714080 0.272790 H\n0.186291 0.656878 0.608011 H\n0.657328 0.186394 0.607103 H\n0.813606 0.342672 0.392897 H\n0.343122 0.813709 0.391989 H\n0.795506 0.789865 0.527161 S\n0.210135 0.204494 0.472839 S\n0.295009 0.294958 0.954077 S\n0.705042 0.704991 0.045923 S\n0.828808 0.828931 0.058941 O\n0.171069 0.171192 0.941059 O\n0.983659 0.988573 0.793782 O\n0.011427 0.016341 0.206218 O\n0.307166 0.614351 0.641105 O\n0.615143 0.306181 0.641686 O\n0.693819 0.384857 0.358314 O\n0.385649 0.692834 0.358895 O\n0.335469 0.329648 0.439288 O\n0.670352 0.664531 0.560712 O\n0.216700 0.783300 0.000000 O\n0.783099 0.216901 0.000000 O\n0.219330 0.470584 0.884025 O\n0.470764 0.219230 0.884395 O\n0.780770 0.529236 0.115605 O\n0.529416 0.780670 0.115975 O\n0.318862 0.319088 0.095169 O\n0.680912 0.681138 0.904831 O\n0.963824 0.717756 0.594661 O\n0.714973 0.964326 0.581758 O\n0.035674 0.285027 0.418242 O\n0.282244 0.036176 0.405339 O\n0.829966 0.809081 0.379261 O\n0.190919 0.170034 0.620739 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-K-Mg-O-S",
"density": 2.102056617476505,
"density_atomic": 0.08630554860048043,
"volume": 579.3370276974483,
"volume_molar": 6.977698256548104,
"formula_full": "K4 Mg2 H16 S4 O24",
"formula_reduced": "K2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -289.10696078,
"energy_per_atom": -5.7821392156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.61896078,
"band_gap": 5.022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.283000Z",
"spacegroup": 5
},
{
"id": "mp-720106",
"created_at": "2022-09-04T14:47:01.886791Z",
"structure_string": "Sr10 Fe4 Co1 Mo5 O30\n1.0\n7.977631 0.000000 0.000000\n-3.978595 -8.886895 0.000000\n-3.982333 0.171073 -9.001523\nSr Fe Co Mo O\n10 4 1 5 30\ndirect\n0.051353 0.397375 0.199380 Sr\n0.545826 0.396966 0.199739 Sr\n0.244188 0.999325 0.999284 Sr\n0.755812 0.000675 0.000716 Sr\n0.454174 0.603034 0.800261 Sr\n0.948647 0.602625 0.800620 Sr\n0.647418 0.195900 0.598223 Sr\n0.146560 0.195156 0.598895 Sr\n0.853440 0.804844 0.401105 Sr\n0.352582 0.804100 0.401777 Sr\n0.699683 0.097364 0.301341 Fe\n0.900789 0.699551 0.102839 Fe\n0.099211 0.300449 0.897161 Fe\n0.300317 0.902636 0.698659 Fe\n0.500000 0.500000 0.500000 Co\n0.200087 0.100928 0.297625 Mo\n0.399152 0.697670 0.099173 Mo\n0.600848 0.302330 0.900827 Mo\n0.799913 0.899072 0.702375 Mo\n0.000000 0.500000 0.500000 Mo\n0.925955 0.073256 0.284554 O\n0.088429 0.905802 0.206035 O\n0.511208 0.896990 0.195316 O\n0.139581 0.673147 0.086852 O\n0.448022 0.604714 0.291947 O\n0.661065 0.727324 0.113824 O\n0.288208 0.507220 0.001142 O\n0.148967 0.199712 0.101226 O\n0.711792 0.492780 0.998858 O\n0.338935 0.272676 0.886176 O\n0.648991 0.201994 0.095879 O\n0.860419 0.326853 0.913148 O\n0.488792 0.103010 0.804684 O\n0.351009 0.798006 0.904121 O\n0.911571 0.094198 0.793965 O\n0.525540 0.870432 0.687322 O\n0.851033 0.800288 0.898774 O\n0.074045 0.926744 0.715446 O\n0.687847 0.707217 0.602434 O\n0.551978 0.395286 0.708053 O\n0.112986 0.695639 0.599650 O\n0.737615 0.473079 0.486581 O\n0.047573 0.403824 0.691153 O\n0.262385 0.526921 0.513419 O\n0.887014 0.304361 0.400350 O\n0.749308 0.000419 0.498225 O\n0.312153 0.292783 0.397566 O\n0.250692 0.999581 0.501775 O\n0.474460 0.129568 0.312678 O\n0.952427 0.596176 0.308847 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Fe-Mo-O-Sr",
"density": 5.511566948488532,
"density_atomic": 0.07834837899212556,
"volume": 638.1752965817617,
"volume_molar": 7.6863629311402315,
"formula_full": "Sr10 Fe4 Co1 Mo5 O30",
"formula_reduced": "Sr10Fe4Co(MoO6)5",
"formula_anonymous": "AB4C5D10E30",
"energy": -386.21999719,
"energy_per_atom": -7.7243999438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.93799719,
"band_gap": 0.2279999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 22.9947559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.787000Z",
"spacegroup": 2
},
{
"id": "mp-1223413",
"created_at": "2022-09-04T14:47:07.589121Z",
"structure_string": "La10 Fe8 Ni2 O30\n1.0\n0.000000 5.564435 0.000000\n2.811314 -2.782218 -19.802830\n-5.624762 0.000000 -0.000284\nLa Fe Ni O\n10 8 2 30\ndirect\n0.451628 0.903256 0.443250 La\n0.249594 0.499187 0.239820 La\n0.850448 0.700897 0.840470 La\n0.049864 0.099728 0.039959 La\n0.648349 0.296698 0.637829 La\n0.550136 0.100272 0.560041 La\n0.350406 0.700813 0.360180 La\n0.951651 0.903302 0.962171 La\n0.148372 0.296744 0.156750 La\n0.749552 0.499103 0.759530 La\n0.699626 0.399252 0.199986 Fe\n0.300000 0.600000 0.800000 Fe\n0.900374 0.800748 0.400014 Fe\n0.599274 0.198549 0.099678 Fe\n0.199276 0.398552 0.699242 Fe\n0.800000 0.600000 0.300000 Fe\n0.400724 0.801448 0.900758 Fe\n0.000726 0.001451 0.500322 Fe\n0.500059 0.000118 0.999970 Ni\n0.099941 0.199882 0.600030 Ni\n0.743495 0.981636 0.244426 O\n0.539922 0.580119 0.040023 O\n0.139886 0.779935 0.639688 O\n0.342822 0.181681 0.844761 O\n0.939769 0.380282 0.439868 O\n0.761142 0.018319 0.755239 O\n0.559803 0.619881 0.559977 O\n0.159487 0.819718 0.160132 O\n0.361859 0.218364 0.355574 O\n0.959951 0.420065 0.960312 O\n0.257178 0.018319 0.755239 O\n0.060078 0.619881 0.559977 O\n0.660231 0.819718 0.160132 O\n0.856505 0.218364 0.355574 O\n0.460114 0.420065 0.960312 O\n0.238141 0.981636 0.244426 O\n0.040197 0.580119 0.040023 O\n0.640049 0.779935 0.639688 O\n0.838858 0.181681 0.844761 O\n0.440513 0.380282 0.439868 O\n0.550392 0.100783 0.135600 O\n0.150516 0.301033 0.736370 O\n0.749982 0.499965 0.337714 O\n0.350118 0.700237 0.937226 O\n0.950014 0.900028 0.536693 O\n0.649986 0.299972 0.063307 O\n0.249882 0.499763 0.662774 O\n0.850018 0.700035 0.262286 O\n0.449484 0.898967 0.863630 O\n0.049608 0.099217 0.464400 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"La",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-La-Ni-O",
"density": 6.5188106054318435,
"density_atomic": 0.08067043662604531,
"volume": 619.8057441015135,
"volume_molar": 7.465114869671708,
"formula_full": "La10 Fe8 Ni2 O30",
"formula_reduced": "La5Fe4NiO15",
"formula_anonymous": "AB4C5D15",
"energy": -414.74811718,
"energy_per_atom": -8.2949623436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.00811718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0003654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.737000Z",
"spacegroup": 12
},
{
"id": "mp-1197752",
"created_at": "2022-09-04T14:47:01.942018Z",
"structure_string": "Cs6 Re12 Se16 Cl12 O4\n1.0\n13.379001 0.000000 0.000000\n0.000000 10.050131 0.000000\n0.000000 5.243483 10.833503\nCs Re Se Cl O\n6 12 16 12 4\ndirect\n0.727072 0.964605 0.089498 Cs\n0.772928 0.964605 0.589498 Cs\n0.272928 0.035395 0.910502 Cs\n0.227072 0.035395 0.410502 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.624274 0.603907 0.960397 Re\n0.875726 0.603907 0.460397 Re\n0.375726 0.396093 0.039603 Re\n0.124274 0.396093 0.539603 Re\n0.558785 0.348887 0.136641 Re\n0.941215 0.348887 0.636641 Re\n0.441215 0.651113 0.863359 Re\n0.058785 0.651113 0.363359 Re\n0.535080 0.402710 0.905909 Re\n0.964920 0.402710 0.405909 Re\n0.464920 0.597290 0.094091 Re\n0.035080 0.597290 0.594091 Re\n0.710736 0.365547 0.999758 Se\n0.789264 0.365547 0.499758 Se\n0.289264 0.634453 0.000242 Se\n0.210736 0.634453 0.500242 Se\n0.530812 0.837861 0.919273 Se\n0.969188 0.837861 0.419273 Se\n0.469188 0.162139 0.080727 Se\n0.030812 0.162139 0.580727 Se\n0.641422 0.543914 0.187133 Se\n0.858578 0.543914 0.687133 Se\n0.358578 0.456086 0.812867 Se\n0.141422 0.456086 0.312867 Se\n0.593645 0.650089 0.738003 Se\n0.906355 0.650089 0.238003 Se\n0.406355 0.349911 0.261997 Se\n0.093645 0.349911 0.761997 Se\n0.783136 0.739189 0.912479 Cl\n0.716864 0.739189 0.412479 Cl\n0.216864 0.260811 0.087521 Cl\n0.283136 0.260811 0.587521 Cl\n0.632289 0.144363 0.312360 Cl\n0.867711 0.144363 0.812360 Cl\n0.367711 0.855637 0.687640 Cl\n0.132289 0.855637 0.187640 Cl\n0.581785 0.262207 0.792454 Cl\n0.918215 0.262207 0.292454 Cl\n0.418215 0.737793 0.207546 Cl\n0.081785 0.737793 0.707546 Cl\n0.936008 0.125475 0.066365 O\n0.563992 0.125475 0.566365 O\n0.063992 0.874525 0.933635 O\n0.436008 0.874525 0.433635 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Cs",
"Re",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O-Re-Se",
"density": 5.454317681036053,
"density_atomic": 0.03432461601494126,
"volume": 1456.680534408174,
"volume_molar": 17.544670441116093,
"formula_full": "Cs6 Re12 Se16 Cl12 O4",
"formula_reduced": "Cs3Re6Se8(Cl3O)2",
"formula_anonymous": "A2B3C6D6E8",
"energy": -301.71560131,
"energy_per_atom": -6.0343120262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.04760131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8381928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.609000Z",
"spacegroup": 14
},
{
"id": "mp-769010",
"created_at": "2022-09-04T14:47:07.063954Z",
"structure_string": "Li12 Bi10 O28\n1.0\n5.523862 -6.063873 0.000000\n5.523862 6.063873 0.000000\n0.000000 0.000000 10.666872\nLi Bi O\n12 10 28\ndirect\n0.184832 0.353695 0.976440 Li\n0.353695 0.184832 0.476440 Li\n0.204388 0.504897 0.510589 Li\n0.504897 0.204388 0.010589 Li\n0.993601 0.006399 0.955577 Li\n0.727686 0.272314 0.433069 Li\n0.272314 0.727686 0.933069 Li\n0.006399 0.993601 0.455577 Li\n0.795612 0.495103 0.010589 Li\n0.495103 0.795612 0.510589 Li\n0.646305 0.815168 0.976440 Li\n0.815168 0.646305 0.476440 Li\n0.065168 0.238372 0.235382 Bi\n0.238372 0.065168 0.735382 Bi\n0.000792 0.628282 0.230184 Bi\n0.628282 0.000792 0.730184 Bi\n0.537524 0.462476 0.246901 Bi\n0.462476 0.537524 0.746901 Bi\n0.371718 0.999208 0.230184 Bi\n0.999208 0.371718 0.730184 Bi\n0.934832 0.761628 0.735382 Bi\n0.761628 0.934832 0.235382 Bi\n0.192316 0.080780 0.359147 O\n0.080780 0.192316 0.859147 O\n0.199635 0.275398 0.617875 O\n0.275398 0.199635 0.117875 O\n0.575648 0.994434 0.097436 O\n0.994434 0.575648 0.597436 O\n0.146149 0.457957 0.335762 O\n0.457957 0.146149 0.835762 O\n0.513340 0.214793 0.332679 O\n0.214793 0.513340 0.832679 O\n0.134273 0.865727 0.856085 O\n0.589091 0.410909 0.062594 O\n0.222220 0.777780 0.160400 O\n0.865727 0.134273 0.356085 O\n0.059628 0.940372 0.618507 O\n0.777780 0.222220 0.660400 O\n0.410909 0.589091 0.562594 O\n0.940372 0.059628 0.118507 O\n0.785207 0.486660 0.332679 O\n0.486660 0.785207 0.832679 O\n0.853851 0.542043 0.835762 O\n0.542043 0.853851 0.335762 O\n0.005566 0.424352 0.097436 O\n0.424352 0.005566 0.597436 O\n0.800365 0.724602 0.117875 O\n0.724602 0.800365 0.617875 O\n0.919220 0.807684 0.359147 O\n0.807684 0.919220 0.859147 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 6.0907285567445975,
"density_atomic": 0.06996969933671437,
"volume": 714.5950386235845,
"volume_molar": 8.606783817977725,
"formula_full": "Li12 Bi10 O28",
"formula_reduced": "Li6Bi5O14",
"formula_anonymous": "A5B6C14",
"energy": -283.70387535,
"energy_per_atom": -5.674077507,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.46787535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1191932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.117000Z",
"spacegroup": 36
},
{
"id": "mp-721255",
"created_at": "2022-09-04T14:47:21.281849Z",
"structure_string": "Li20 Si2 P4 O24\n1.0\n6.995757 0.000000 0.000000\n-0.014093 7.000207 0.000000\n-0.052534 -0.167229 10.652578\nLi Si P O\n20 2 4 24\ndirect\n0.985683 0.480723 0.064338 Li\n0.951748 0.480602 0.575298 Li\n0.524797 0.041904 0.438971 Li\n0.490734 0.990968 0.941456 Li\n0.264029 0.728844 0.844875 Li\n0.731825 0.266377 0.718981 Li\n0.200978 0.167599 0.253871 Li\n0.217318 0.242701 0.746939 Li\n0.754285 0.759714 0.644372 Li\n0.454767 0.475222 0.255329 Li\n0.230711 0.735814 0.621223 Li\n0.758391 0.750796 0.135782 Li\n0.221714 0.221930 0.000647 Li\n0.746223 0.757841 0.873050 Li\n0.762426 0.253372 0.309402 Li\n0.183355 0.764487 0.082137 Li\n0.772722 0.215039 0.994139 Li\n0.277505 0.302382 0.508953 Li\n0.752599 0.780077 0.371477 Li\n0.263236 0.794426 0.347643 Li\n0.997154 0.509618 0.824036 Si\n0.504919 0.009946 0.184946 Si\n0.995701 0.033954 0.501334 P\n0.495271 0.490344 0.004959 P\n0.013599 0.515671 0.314381 P\n0.485692 0.995729 0.685988 P\n0.991835 0.837116 0.565725 O\n0.009299 0.206895 0.594462 O\n0.314710 0.489929 0.091787 O\n0.682462 0.487550 0.086584 O\n0.488995 0.305121 0.922582 O\n0.493559 0.680335 0.931498 O\n0.178490 0.045264 0.416768 O\n0.809852 0.045451 0.420782 O\n0.010871 0.684133 0.931362 O\n0.001857 0.305822 0.901243 O\n0.206122 0.514700 0.390233 O\n0.837744 0.512173 0.403481 O\n0.476466 0.194112 0.621781 O\n0.491756 0.835716 0.582524 O\n0.300117 0.010550 0.105170 O\n0.683182 0.002198 0.085524 O\n0.998153 0.338579 0.225287 O\n0.005233 0.702774 0.235646 O\n0.803612 0.533821 0.737310 O\n0.179111 0.524643 0.726626 O\n0.519579 0.817282 0.275294 O\n0.497071 0.199158 0.280905 O\n0.670968 0.982630 0.767931 O\n0.308974 0.970865 0.771769 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Si",
"P",
"O"
],
"chemical_system": "Li-O-P-Si",
"density": 2.2373029832882527,
"density_atomic": 0.09584504888711835,
"volume": 521.675356010174,
"volume_molar": 6.283204849832759,
"formula_full": "Li20 Si2 P4 O24",
"formula_reduced": "Li10Si(PO6)2",
"formula_anonymous": "AB2C10D12",
"energy": -321.88868309,
"energy_per_atom": -6.4377736618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.40068309,
"band_gap": 5.1063,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.746000Z",
"spacegroup": 1
},
{
"id": "mp-707960",
"created_at": "2022-09-04T14:47:16.859564Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n7.227779 0.000000 0.000000\n1.680361 7.207516 0.000000\n0.848839 1.597070 12.678208\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.957477 0.174936 0.224418 Zn\n0.042523 0.825064 0.775582 Zn\n0.244260 0.040650 0.520091 H\n0.755740 0.959350 0.479909 H\n0.235832 0.168542 0.392926 H\n0.764168 0.831458 0.607074 H\n0.245865 0.485491 0.372990 H\n0.754135 0.514509 0.627010 H\n0.262342 0.593229 0.485887 H\n0.737658 0.406771 0.514113 H\n0.287181 0.427047 0.646983 H\n0.712819 0.572953 0.353017 H\n0.273448 0.189304 0.665737 H\n0.726552 0.810696 0.334263 H\n0.373448 0.652193 0.171024 H\n0.626552 0.347807 0.828976 H\n0.568984 0.493913 0.121379 H\n0.431016 0.506087 0.878621 H\n0.841731 0.599910 0.059425 H\n0.158269 0.400090 0.940575 H\n0.849943 0.834594 0.062962 H\n0.150057 0.165406 0.937038 H\n0.592522 0.039485 0.128522 H\n0.407478 0.960515 0.871478 H\n0.386448 0.958600 0.176107 H\n0.613552 0.041400 0.823893 H\n0.256856 0.316411 0.513722 C\n0.743144 0.683589 0.486278 C\n0.602560 0.762303 0.119484 C\n0.397440 0.237697 0.880516 C\n0.243643 0.163268 0.472496 N\n0.756357 0.836732 0.527504 N\n0.254709 0.477836 0.452516 N\n0.745291 0.522164 0.547484 N\n0.275184 0.309060 0.617441 N\n0.724816 0.690940 0.382559 N\n0.508277 0.625172 0.139302 N\n0.491723 0.374828 0.860698 N\n0.778528 0.729840 0.077416 N\n0.221472 0.270160 0.922584 N\n0.521153 0.933946 0.143773 N\n0.478847 0.066054 0.856227 N\n0.722021 0.238504 0.354378 Cl\n0.277979 0.761496 0.645622 Cl\n0.111366 0.870816 0.269445 Cl\n0.888634 0.129184 0.730555 Cl\n0.813775 0.224529 0.064909 Cl\n0.186225 0.775471 0.935091 Cl\n0.177533 0.355265 0.212080 Cl\n0.822467 0.644735 0.787920 Cl\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Zn",
"density": 1.6461904295972585,
"density_atomic": 0.0757044923760998,
"volume": 660.4627866943493,
"volume_molar": 7.954799736430453,
"formula_full": "Zn2 H24 C4 N12 Cl8",
"formula_reduced": "ZnH12C2(N3Cl2)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -270.70080636,
"energy_per_atom": -5.4140161272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.45680636,
"band_gap": 4.6886,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.692000Z",
"spacegroup": 2
}
]
}