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_magnetic&page=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=57",
"results": [
{
"id": "mp-559231",
"created_at": "2022-09-04T14:39:09.124760Z",
"structure_string": "Se16 S8 N16 Cl16\n1.0\n7.603872 0.000000 0.000000\n0.000000 10.877002 0.000000\n0.000000 0.000000 17.223629\nSe S N Cl\n16 8 16 16\ndirect\n0.716067 0.144880 0.073657 Se\n0.862270 0.450096 0.398037 Se\n0.637730 0.450096 0.898037 Se\n0.283933 0.855120 0.926343 Se\n0.716067 0.644880 0.426343 Se\n0.783933 0.644880 0.926343 Se\n0.362270 0.049904 0.398037 Se\n0.137730 0.549904 0.601963 Se\n0.216067 0.355120 0.073657 Se\n0.862270 0.950096 0.101963 Se\n0.783933 0.144880 0.573657 Se\n0.283933 0.355120 0.573657 Se\n0.362270 0.549904 0.101963 Se\n0.637730 0.950096 0.601963 Se\n0.216067 0.855120 0.426343 Se\n0.137730 0.049904 0.898037 Se\n0.790261 0.605392 0.261886 S\n0.209739 0.894608 0.761886 S\n0.290261 0.394608 0.238114 S\n0.709739 0.105392 0.738114 S\n0.709739 0.605392 0.761886 S\n0.790261 0.105392 0.238114 S\n0.290261 0.894608 0.261886 S\n0.209739 0.394608 0.738114 S\n0.377742 0.015692 0.295080 N\n0.877742 0.984308 0.204920 N\n0.206047 0.311947 0.174337 N\n0.293953 0.811947 0.825663 N\n0.706047 0.188053 0.174337 N\n0.706047 0.688053 0.325663 N\n0.793953 0.688053 0.825663 N\n0.293953 0.311947 0.674337 N\n0.206047 0.811947 0.325663 N\n0.622258 0.484308 0.795080 N\n0.122258 0.015692 0.795080 N\n0.793953 0.188053 0.674337 N\n0.122258 0.515692 0.704920 N\n0.877742 0.484308 0.295080 N\n0.622258 0.984308 0.704920 N\n0.377742 0.515692 0.204920 N\n0.320211 0.537819 0.933487 Cl\n0.895659 0.821412 0.612540 Cl\n0.679789 0.962181 0.433487 Cl\n0.395659 0.178588 0.887460 Cl\n0.179789 0.537819 0.433487 Cl\n0.179789 0.037819 0.066513 Cl\n0.604341 0.821412 0.112540 Cl\n0.320211 0.037819 0.566513 Cl\n0.820211 0.462181 0.566513 Cl\n0.395659 0.678588 0.612540 Cl\n0.104341 0.678588 0.112540 Cl\n0.604341 0.321412 0.387460 Cl\n0.820211 0.962181 0.933487 Cl\n0.104341 0.178588 0.387460 Cl\n0.679789 0.462181 0.066513 Cl\n0.895659 0.321412 0.887460 Cl\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Se",
"density": 2.694167373872546,
"density_atomic": 0.03931147678417787,
"volume": 1424.5203838930554,
"volume_molar": 15.319039763023602,
"formula_full": "Se16 S8 N16 Cl16",
"formula_reduced": "Se2S(NCl)2",
"formula_anonymous": "AB2C2D2",
"energy": -256.4511215,
"energy_per_atom": -4.5794843125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.8511215,
"band_gap": 1.6977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.279000Z",
"spacegroup": 61
},
{
"id": "mp-504579",
"created_at": "2022-09-04T14:39:10.498400Z",
"structure_string": "Ag6 Mo10 O33\n1.0\n7.688425 0.000000 0.000000\n1.999628 8.242212 0.000000\n2.378220 0.076224 11.304562\nAg Mo O\n6 10 33\ndirect\n0.822548 0.474090 0.234595 Ag\n0.177452 0.525910 0.765405 Ag\n0.266511 0.471429 0.221727 Ag\n0.733489 0.528571 0.778273 Ag\n0.350752 0.998439 0.246798 Ag\n0.649248 0.001561 0.753202 Ag\n0.812179 0.999406 0.319343 Mo\n0.187821 0.000594 0.680657 Mo\n0.713074 0.199489 0.021499 Mo\n0.286926 0.800511 0.978501 Mo\n0.847831 0.806908 0.018719 Mo\n0.152169 0.193092 0.981281 Mo\n0.940115 0.224714 0.501351 Mo\n0.059885 0.775286 0.498649 Mo\n0.558477 0.776560 0.498360 Mo\n0.441523 0.223440 0.501640 Mo\n0.806517 0.827800 0.475515 O\n0.193483 0.172200 0.524485 O\n0.710884 0.170648 0.479354 O\n0.289116 0.829352 0.520646 O\n0.605534 0.626162 0.392834 O\n0.394466 0.373838 0.607166 O\n0.158369 0.649538 0.377063 O\n0.841631 0.350462 0.622937 O\n0.553658 0.987061 0.378562 O\n0.446342 0.012939 0.621438 O\n0.028528 0.003330 0.380711 O\n0.971472 0.996670 0.619289 O\n0.968080 0.355850 0.378987 O\n0.031920 0.644150 0.621013 O\n0.416894 0.325898 0.369381 O\n0.583106 0.674102 0.630619 O\n0.000000 0.000000 0.000000 O\n0.900181 0.319156 0.003742 O\n0.099819 0.680844 0.996258 O\n0.346912 0.004339 0.923284 O\n0.653088 0.995661 0.076716 O\n0.478861 0.658544 0.908941 O\n0.521139 0.341456 0.091059 O\n0.248691 0.347431 0.905563 O\n0.892345 0.837509 0.219944 O\n0.808170 0.800237 0.874281 O\n0.191830 0.199763 0.125719 O\n0.685183 0.198153 0.874610 O\n0.314817 0.801847 0.125390 O\n0.214487 0.828818 0.774895 O\n0.785513 0.171182 0.225105 O\n0.107655 0.162491 0.780056 O\n0.751309 0.652569 0.094437 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O",
"density": 4.947986917740142,
"density_atomic": 0.068400799313947,
"volume": 716.3658976424979,
"volume_molar": 8.804196471973212,
"formula_full": "Ag6 Mo10 O33",
"formula_reduced": "Ag6Mo10O33",
"formula_anonymous": "A6B10C33",
"energy": -368.49882523,
"energy_per_atom": -7.5203841883673475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.80782523,
"band_gap": 1.771,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.598000Z",
"spacegroup": 2
},
{
"id": "mp-865579",
"created_at": "2022-09-04T14:39:10.610793Z",
"structure_string": "Li2 Er1 In1\n1.0\n0.000000 3.422665 3.422665\n3.422665 0.000000 3.422665\n3.422665 3.422665 0.000000\nLi Er In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Er",
"In"
],
"chemical_system": "Er-In-Li",
"density": 6.128546302541236,
"density_atomic": 0.04988119097690576,
"volume": 80.19054721151186,
"volume_molar": 12.072969073228746,
"formula_full": "Li2 Er1 In1",
"formula_reduced": "Li2ErIn",
"formula_anonymous": "ABC2",
"energy": -12.21472587,
"energy_per_atom": -3.0536814675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.21472587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.994000Z",
"spacegroup": 225
},
{
"id": "mp-758855",
"created_at": "2022-09-04T14:39:10.476315Z",
"structure_string": "Li8 Zn8 B8 O24\n1.0\n5.082049 0.000000 0.000000\n-0.014874 8.859268 0.000000\n-0.081205 -0.002639 11.221704\nLi Zn B O\n8 8 8 24\ndirect\n0.675386 0.014506 0.166377 Li\n0.348312 0.997881 0.897597 Li\n0.336074 0.002560 0.352538 Li\n0.824336 0.509519 0.333115 Li\n0.103767 0.491515 0.725603 Li\n0.165178 0.509142 0.152855 Li\n0.152164 0.506343 0.534286 Li\n0.660874 0.993502 0.672366 Li\n0.854948 0.169118 0.890570 Zn\n0.160441 0.162420 0.621020 Zn\n0.661826 0.345010 0.101907 Zn\n0.344232 0.325716 0.352666 Zn\n0.651432 0.666414 0.650265 Zn\n0.839730 0.837705 0.394693 Zn\n0.366487 0.654729 0.908374 Zn\n0.150368 0.839307 0.112059 Zn\n0.843638 0.168852 0.371341 B\n0.167341 0.170796 0.129892 B\n0.658018 0.335592 0.625407 B\n0.345429 0.326611 0.885095 B\n0.663813 0.672646 0.133741 B\n0.844597 0.831145 0.874178 B\n0.340007 0.670429 0.367193 B\n0.152092 0.826342 0.623001 B\n0.704981 0.036586 0.348857 O\n0.903272 0.169231 0.098791 O\n0.310494 0.038151 0.130928 O\n0.780745 0.198195 0.649136 O\n0.723015 0.307040 0.356964 O\n0.223123 0.191134 0.854126 O\n0.110663 0.161764 0.404135 O\n0.605209 0.325821 0.925177 O\n0.810660 0.467015 0.620775 O\n0.293435 0.306467 0.162221 O\n0.383855 0.344865 0.609500 O\n0.798830 0.539350 0.153757 O\n0.210801 0.460463 0.878434 O\n0.713564 0.700040 0.838146 O\n0.605227 0.665386 0.388929 O\n0.196947 0.533274 0.364018 O\n0.397154 0.664517 0.097025 O\n0.781883 0.810743 0.147284 O\n0.881788 0.835310 0.592795 O\n0.263916 0.682755 0.637603 O\n0.207217 0.804737 0.348024 O\n0.712356 0.967548 0.863138 O\n0.105617 0.828095 0.916793 O\n0.297220 0.956626 0.637037 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Zn",
"B",
"O"
],
"chemical_system": "B-Li-O-Zn",
"density": 3.448596211927427,
"density_atomic": 0.095004842145149,
"volume": 505.2374059699536,
"volume_molar": 6.338772449934011,
"formula_full": "Li8 Zn8 B8 O24",
"formula_reduced": "LiZnBO3",
"formula_anonymous": "ABCD3",
"energy": -313.08350484,
"energy_per_atom": -6.5225730175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.59550484,
"band_gap": 3.3925,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.434000Z",
"spacegroup": 1
},
{
"id": "mp-975129",
"created_at": "2022-09-04T14:39:09.466263Z",
"structure_string": "Rb2\n1.0\n2.525341 -4.374019 0.000000\n2.525341 4.374019 0.000000\n0.000000 0.000000 8.192657\nRb\n2\ndirect\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Rb"
],
"chemical_system": "Rb",
"density": 1.5682892113012328,
"density_atomic": 0.01105031179708523,
"volume": 180.99036812043127,
"volume_molar": 54.497473651272685,
"formula_full": "Rb2",
"formula_reduced": "Rb",
"formula_anonymous": "A",
"energy": -1.94102164,
"energy_per_atom": -0.97051082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.94102164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.979000Z",
"spacegroup": 194
},
{
"id": "mp-6316",
"created_at": "2022-09-04T14:39:11.014081Z",
"structure_string": "Er16 Si8 S12 O28\n1.0\n-5.832619 5.832619 6.781975\n5.832619 -5.832619 6.781975\n5.832619 5.832619 -6.781975\nEr Si S O\n16 8 12 28\ndirect\n0.922411 0.422411 0.844823 Er\n0.172411 0.827589 0.000000 Er\n0.827589 0.172411 0.000000 Er\n0.577589 0.077589 0.155177 Er\n0.827589 0.827589 0.655177 Er\n0.577589 0.422411 0.500000 Er\n0.922411 0.077589 0.500000 Er\n0.172411 0.172411 0.344823 Er\n0.533824 0.298366 0.764542 Er\n0.533824 0.769283 0.235458 Er\n0.701634 0.466176 0.235458 Er\n0.519283 0.783824 0.735458 Er\n0.048366 0.783824 0.264542 Er\n0.216176 0.480717 0.264542 Er\n0.216176 0.951634 0.735458 Er\n0.230717 0.466176 0.764542 Er\n0.779445 0.904646 0.125201 Si\n0.779445 0.654244 0.874799 Si\n0.095354 0.220555 0.874799 Si\n0.404244 0.029445 0.374799 Si\n0.654646 0.029445 0.625201 Si\n0.970555 0.595756 0.625201 Si\n0.970555 0.345354 0.374799 Si\n0.345756 0.220555 0.125201 Si\n0.000000 0.000000 0.000000 S\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.375000 0.479337 0.604337 S\n0.229337 0.125000 0.604337 S\n0.520663 0.625000 0.395663 S\n0.875000 0.770663 0.395663 S\n0.375000 0.770663 0.895663 S\n0.520663 0.125000 0.895663 S\n0.229337 0.625000 0.104337 S\n0.875000 0.479337 0.104337 S\n0.274888 0.274888 0.000000 O\n0.024888 0.524888 0.500000 O\n0.475112 0.975112 0.500000 O\n0.725112 0.725112 0.000000 O\n0.701033 0.467311 0.766278 O\n0.701033 0.934754 0.233722 O\n0.532689 0.298967 0.233722 O\n0.684754 0.951033 0.733722 O\n0.217311 0.951033 0.266278 O\n0.048967 0.315246 0.266278 O\n0.048967 0.782689 0.733722 O\n0.065246 0.298967 0.766278 O\n0.791753 0.557561 0.517024 O\n0.040537 0.274730 0.482976 O\n0.442439 0.208247 0.482976 O\n0.024730 0.041753 0.734192 O\n0.307561 0.290537 0.265808 O\n0.958247 0.975270 0.265808 O\n0.709463 0.692439 0.734192 O\n0.725270 0.959463 0.517024 O\n0.958247 0.692439 0.982976 O\n0.709463 0.975270 0.017024 O\n0.307561 0.041753 0.017024 O\n0.725270 0.208247 0.765808 O\n0.442439 0.959463 0.234192 O\n0.791753 0.274730 0.234192 O\n0.040537 0.557561 0.765808 O\n0.024730 0.290537 0.982976 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Er",
"Si",
"S",
"O"
],
"chemical_system": "Er-O-S-Si",
"density": 6.717883519003497,
"density_atomic": 0.06934842173350558,
"volume": 922.8760857159997,
"volume_molar": 8.683890144093086,
"formula_full": "Er16 Si8 S12 O28",
"formula_reduced": "Er4Si2S3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -513.1185372,
"energy_per_atom": -8.01747714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.8465372,
"band_gap": 2.8131999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.831000Z",
"spacegroup": 141
},
{
"id": "mp-1023918",
"created_at": "2022-09-04T14:39:11.084902Z",
"structure_string": "Al2 Sb2\n1.0\n2.844294 -3.242469 0.000000\n2.844294 3.242469 0.000000\n0.000000 0.000000 5.218031\nAl Sb\n2 2\ndirect\n0.625944 0.374056 0.750000 Al\n0.374056 0.625944 0.250000 Al\n0.195299 0.804701 0.750000 Sb\n0.804701 0.195299 0.250000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"Sb"
],
"chemical_system": "Al-Sb",
"density": 5.13244606627408,
"density_atomic": 0.04155975923848894,
"volume": 96.24694832917986,
"volume_molar": 14.490316763969199,
"formula_full": "Al2 Sb2",
"formula_reduced": "AlSb",
"formula_anonymous": "AB",
"energy": -16.01996699,
"energy_per_atom": -4.0049917475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.63596699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.674000Z",
"spacegroup": 63
},
{
"id": "mp-1220678",
"created_at": "2022-09-04T14:39:09.474184Z",
"structure_string": "Nb2 Pd1\n1.0\n0.000000 2.148206 6.530934\n1.833177 0.000000 6.530934\n1.833177 2.148206 0.000000\nNb Pd\n2 1\ndirect\n0.336788 0.336788 0.663212 Nb\n0.663212 0.663212 0.336788 Nb\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Nb",
"Pd"
],
"chemical_system": "Nb-Pd",
"density": 9.433924184220336,
"density_atomic": 0.05832243384640675,
"volume": 51.43818256797303,
"volume_molar": 10.325599195430394,
"formula_full": "Nb2 Pd1",
"formula_reduced": "Nb2Pd",
"formula_anonymous": "AB2",
"energy": -26.07874005,
"energy_per_atom": -8.69291335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.07874005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.761000Z",
"spacegroup": 69
},
{
"id": "mp-1246747",
"created_at": "2022-09-04T14:39:11.333463Z",
"structure_string": "Sr2 Ni10 N8\n1.0\n8.455343 0.000000 0.000000\n0.000000 5.566126 0.000000\n0.000000 0.000000 5.211815\nSr Ni N\n2 10 8\ndirect\n0.750000 0.250000 0.850870 Sr\n0.250000 0.750000 0.149130 Sr\n0.594975 0.519048 0.342738 Ni\n0.905025 0.519048 0.342738 Ni\n0.594975 0.980952 0.342738 Ni\n0.905025 0.980952 0.342738 Ni\n0.405025 0.480952 0.657262 Ni\n0.094975 0.480952 0.657262 Ni\n0.405025 0.019048 0.657262 Ni\n0.094975 0.019048 0.657262 Ni\n0.750000 0.750000 0.699738 Ni\n0.250000 0.250000 0.300262 Ni\n0.750000 0.869419 0.099857 N\n0.750000 0.630581 0.099857 N\n0.250000 0.130581 0.900143 N\n0.250000 0.369419 0.900143 N\n0.533745 0.750000 0.623223 N\n0.966255 0.750000 0.623223 N\n0.466255 0.250000 0.376777 N\n0.033745 0.250000 0.376777 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"N"
],
"chemical_system": "N-Ni-Sr",
"density": 5.918346065724683,
"density_atomic": 0.08153737787849083,
"volume": 245.28627876413358,
"volume_molar": 7.385742486071057,
"formula_full": "Sr2 Ni10 N8",
"formula_reduced": "SrNi5N4",
"formula_anonymous": "AB4C5",
"energy": -129.25101115,
"energy_per_atom": -6.4625505575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.36301115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.550000Z",
"spacegroup": 59
},
{
"id": "mp-1216057",
"created_at": "2022-09-04T14:39:12.273811Z",
"structure_string": "Y2 Ni1 Ru3\n1.0\n4.597591 -2.627257 0.000000\n4.597591 2.627257 0.000000\n3.096267 0.000000 4.295749\nY Ni Ru\n2 1 3\ndirect\n0.123859 0.123859 0.123859 Y\n0.876141 0.876141 0.876141 Y\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"Ni",
"Ru"
],
"chemical_system": "Ni-Ru-Y",
"density": 8.635985035805296,
"density_atomic": 0.0578161895098125,
"volume": 103.77716087604989,
"volume_molar": 10.416011174478957,
"formula_full": "Y2 Ni1 Ru3",
"formula_reduced": "Y2NiRu3",
"formula_anonymous": "AB2C3",
"energy": -48.63000928999999,
"energy_per_atom": -8.105001548333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.63000928999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.614000Z",
"spacegroup": 166
},
{
"id": "mp-1246867",
"created_at": "2022-09-04T14:39:10.478957Z",
"structure_string": "In10 Ge4 N12\n1.0\n6.119349 0.177310 0.278246\n-3.202606 5.205113 0.000000\n-1.464679 -0.901189 13.057843\nIn Ge N\n10 4 12\ndirect\n0.000000 0.458347 0.750000 In\n0.000000 0.541653 0.250000 In\n0.141488 0.727202 0.950845 In\n0.858512 0.585714 0.549155 In\n0.858512 0.272798 0.049155 In\n0.141488 0.414286 0.450845 In\n0.292018 0.120823 0.694911 In\n0.707982 0.828805 0.805089 In\n0.707982 0.879177 0.305089 In\n0.292018 0.171195 0.194911 In\n0.609223 0.947715 0.587543 Ge\n0.390777 0.338492 0.912457 Ge\n0.390777 0.052285 0.412457 Ge\n0.609223 0.661508 0.087543 Ge\n0.425793 0.849122 0.702414 N\n0.574207 0.423329 0.797586 N\n0.574207 0.150878 0.297586 N\n0.425793 0.576671 0.202414 N\n0.514902 0.208684 0.545205 N\n0.485098 0.693782 0.954795 N\n0.485098 0.791316 0.454795 N\n0.514902 0.306218 0.045205 N\n0.892439 0.914522 0.630106 N\n0.107561 0.022082 0.869894 N\n0.107561 0.085478 0.369894 N\n0.892439 0.977918 0.130106 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"In",
"Ge",
"N"
],
"chemical_system": "Ge-In-N",
"density": 6.259583891180617,
"density_atomic": 0.06099614355925368,
"volume": 426.25645627485835,
"volume_molar": 9.872986075176854,
"formula_full": "In10 Ge4 N12",
"formula_reduced": "In5(GeN3)2",
"formula_anonymous": "A2B5C6",
"energy": -140.44653978,
"energy_per_atom": -5.401789991538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.11453978,
"band_gap": 0.1779000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.974000Z",
"spacegroup": 15
},
{
"id": "mp-581143",
"created_at": "2022-09-04T14:39:12.078251Z",
"structure_string": "Ru4 O4 F16\n1.0\n8.849449 0.000000 0.000000\n0.000000 6.267001 0.000000\n0.000000 6.116806 6.476497\nRu O F\n4 4 16\ndirect\n0.822194 0.805316 0.149072 Ru\n0.677806 0.805316 0.649072 Ru\n0.322194 0.194684 0.350928 Ru\n0.177806 0.194684 0.850928 Ru\n0.363200 0.176591 0.860738 O\n0.863200 0.823409 0.639262 O\n0.136800 0.176591 0.360738 O\n0.636800 0.823409 0.139262 O\n0.111557 0.838270 0.119322 F\n0.123194 0.547716 0.588381 F\n0.879183 0.615034 0.062592 F\n0.623194 0.452284 0.911619 F\n0.620817 0.615034 0.562592 F\n0.876806 0.452284 0.411619 F\n0.614705 0.981160 0.744424 F\n0.388443 0.838270 0.619322 F\n0.376806 0.547716 0.088381 F\n0.888443 0.161730 0.880678 F\n0.385295 0.018840 0.255576 F\n0.611557 0.161730 0.380678 F\n0.120817 0.384966 0.937408 F\n0.379183 0.384966 0.437408 F\n0.885295 0.981160 0.244424 F\n0.114705 0.018840 0.755576 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ru",
"O",
"F"
],
"chemical_system": "F-O-Ru",
"density": 3.5701955518489714,
"density_atomic": 0.06681824710877114,
"volume": 359.1833224976887,
"volume_molar": 9.012718861356484,
"formula_full": "Ru4 O4 F16",
"formula_reduced": "RuOF4",
"formula_anonymous": "ABC4",
"energy": -130.577269,
"energy_per_atom": -5.440719541666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.437269,
"band_gap": 0.4439000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.827000Z",
"spacegroup": 14
}
]
}