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_gap_direct&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12182",
"results": [
{
"id": "mp-7251",
"created_at": "2022-09-04T14:41:52.722547Z",
"structure_string": "Ba2 Y1 Nb1 O6\n1.0\n0.000000 4.282407 4.282407\n4.282407 0.000000 4.282407\n4.282407 4.282407 0.000000\nBa Y Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Nb\n0.736633 0.736633 0.263367 O\n0.736633 0.263367 0.736633 O\n0.263367 0.736633 0.263367 O\n0.736633 0.263367 0.263367 O\n0.263367 0.263367 0.736633 O\n0.263367 0.736633 0.736633 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Y",
"density": 5.8406097289002,
"density_atomic": 0.06366579749261499,
"volume": 157.07020714159697,
"volume_molar": 9.45898896609054,
"formula_full": "Ba2 Y1 Nb1 O6",
"formula_reduced": "Ba2YNbO6",
"formula_anonymous": "ABC2D6",
"energy": -84.58298908,
"energy_per_atom": -8.458298908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.46098908000002,
"band_gap": 2.8514,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.120000Z",
"spacegroup": 225
},
{
"id": "mp-753586",
"created_at": "2022-09-04T14:41:56.104433Z",
"structure_string": "Ca5 Mn8 O13\n1.0\n2.326930 -2.326930 0.000000\n-2.326930 0.000000 -2.326930\n20.694058 20.694058 -18.367129\nCa Mn O\n5 8 13\ndirect\n0.461025 0.922052 0.383077 Ca\n0.537297 0.074592 0.611889 Ca\n0.921790 0.843580 0.765370 Ca\n0.310016 0.620031 0.930048 Ca\n0.615872 0.231744 0.847616 Ca\n0.002425 0.004850 0.007275 Mn\n0.693648 0.387296 0.080944 Mn\n0.385012 0.770024 0.155036 Mn\n0.076522 0.153044 0.229564 Mn\n0.768141 0.536283 0.304424 Mn\n0.153750 0.307499 0.461249 Mn\n0.844958 0.689915 0.534874 Mn\n0.229556 0.459111 0.688667 Mn\n0.347980 0.695961 0.043941 O\n0.039262 0.078524 0.117786 O\n0.730709 0.461419 0.192128 O\n0.422293 0.844586 0.266879 O\n0.113932 0.227865 0.341798 O\n0.808049 0.616099 0.424148 O\n0.190557 0.381114 0.571671 O\n0.499419 0.998838 0.498256 O\n0.884152 0.768304 0.652456 O\n0.575056 0.150112 0.725168 O\n0.268847 0.537694 0.806541 O\n0.962910 0.925820 0.888730 O\n0.656822 0.313644 0.970466 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.35155202144118,
"density_atomic": 0.08035828861027983,
"volume": 323.5509422816896,
"volume_molar": 7.494112759426809,
"formula_full": "Ca5 Mn8 O13",
"formula_reduced": "Ca5Mn8O13",
"formula_anonymous": "A5B8C13",
"energy": -211.36785352000004,
"energy_per_atom": -8.129532827692309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.09285352,
"band_gap": 0.6032000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0004042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.087000Z",
"spacegroup": 160
},
{
"id": "mp-1029284",
"created_at": "2022-09-04T14:41:50.483233Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.748511 -3.028509 0.000000\n1.748511 3.028509 0.000000\n0.000000 0.000000 39.640708\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328337 Te\n0.333333 0.666667 0.047671 Te\n0.333333 0.666667 0.423420 Te\n0.333333 0.666667 0.140179 Te\n0.333333 0.666667 0.515917 Te\n0.000000 0.000000 0.235263 Te\n0.000000 0.000000 0.093903 Mo\n0.000000 0.000000 0.469683 Mo\n0.333333 0.666667 0.281797 W\n0.333333 0.666667 0.657540 W\n0.000000 0.000000 0.698467 Se\n0.000000 0.000000 0.616572 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.866040270125336,
"density_atomic": 0.02858331598246715,
"volume": 419.8253277317696,
"volume_molar": 21.068726818448734,
"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
"energy": -80.22888614,
"energy_per_atom": -6.685740511666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.75288614,
"band_gap": 2.6573,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.329000Z",
"spacegroup": 156
},
{
"id": "mp-19503",
"created_at": "2022-09-04T14:41:59.260794Z",
"structure_string": "Mn8 Te16 O40\n1.0\n8.946708 0.000000 0.000000\n0.000000 8.946708 0.000000\n0.000000 0.000000 13.143405\nMn Te O\n8 16 40\ndirect\n0.250000 0.250000 0.000000 Mn\n0.250000 0.250000 0.500000 Mn\n0.750000 0.750000 0.000000 Mn\n0.750000 0.750000 0.500000 Mn\n0.250000 0.250000 0.250000 Mn\n0.250000 0.250000 0.750000 Mn\n0.750000 0.750000 0.750000 Mn\n0.750000 0.750000 0.250000 Mn\n0.035544 0.936364 0.616397 Te\n0.563636 0.035544 0.116397 Te\n0.464456 0.936364 0.383603 Te\n0.464456 0.563636 0.616397 Te\n0.936364 0.464456 0.116397 Te\n0.563636 0.464456 0.883603 Te\n0.936364 0.035544 0.883603 Te\n0.035544 0.563636 0.383603 Te\n0.964456 0.436363 0.616397 Te\n0.063636 0.964456 0.116397 Te\n0.436363 0.535544 0.116397 Te\n0.964456 0.063636 0.383603 Te\n0.535544 0.436363 0.383603 Te\n0.535544 0.063636 0.616397 Te\n0.436363 0.964456 0.883603 Te\n0.063636 0.535544 0.883603 Te\n0.052373 0.052373 0.750000 O\n0.447628 0.052373 0.250000 O\n0.052373 0.447628 0.250000 O\n0.447628 0.447628 0.750000 O\n0.947627 0.947627 0.250000 O\n0.552373 0.947627 0.750000 O\n0.947627 0.552373 0.750000 O\n0.552373 0.552373 0.250000 O\n0.874815 0.520137 0.951868 O\n0.625185 0.979863 0.951868 O\n0.520137 0.874815 0.548132 O\n0.520137 0.625185 0.451868 O\n0.979863 0.874815 0.451868 O\n0.625185 0.520137 0.048132 O\n0.874815 0.979863 0.048132 O\n0.604004 0.671976 0.866846 O\n0.125185 0.479863 0.048132 O\n0.374814 0.020137 0.048132 O\n0.479863 0.125185 0.451868 O\n0.479863 0.374814 0.548132 O\n0.020137 0.125185 0.548132 O\n0.374814 0.479863 0.951868 O\n0.125185 0.020137 0.951868 O\n0.020137 0.374814 0.451868 O\n0.171977 0.104004 0.366846 O\n0.395995 0.171977 0.866846 O\n0.104004 0.328024 0.866846 O\n0.171977 0.395995 0.633154 O\n0.328024 0.104004 0.633154 O\n0.328024 0.395995 0.366846 O\n0.104004 0.171977 0.133154 O\n0.395995 0.328024 0.133154 O\n0.828024 0.895996 0.633154 O\n0.604004 0.828024 0.133154 O\n0.895996 0.671976 0.133154 O\n0.828024 0.604004 0.366846 O\n0.671976 0.895996 0.366846 O\n0.671976 0.604004 0.633154 O\n0.895996 0.828024 0.866846 O\n0.979863 0.625185 0.548132 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Mn",
"Te",
"O"
],
"chemical_system": "Mn-O-Te",
"density": 4.926286111714263,
"density_atomic": 0.06083388565931795,
"volume": 1052.0452426532956,
"volume_molar": 9.899319589291409,
"formula_full": "Mn8 Te16 O40",
"formula_reduced": "MnTe2O5",
"formula_anonymous": "AB2C5",
"energy": -428.85095835,
"energy_per_atom": -6.70079622421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.02695835,
"band_gap": 0.6823999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9986295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.747000Z",
"spacegroup": 133
},
{
"id": "mp-1205046",
"created_at": "2022-09-04T14:41:56.107287Z",
"structure_string": "Co4 Br10 N18 O4\n1.0\n-5.333080 -6.102786 0.275971\n-5.333080 6.102786 0.275971\n0.732813 0.000000 -12.162820\nCo Br N O\n4 10 18 4\ndirect\n0.912581 0.335835 0.192969 Co\n0.664165 0.087419 0.307031 Co\n0.087419 0.664165 0.807031 Co\n0.335835 0.912581 0.692969 Co\n0.617332 0.382668 0.250000 Br\n0.382668 0.617332 0.750000 Br\n0.877057 0.833564 0.377602 Br\n0.166436 0.122943 0.122398 Br\n0.122943 0.166436 0.622398 Br\n0.833564 0.877057 0.877602 Br\n0.278304 0.610218 0.038038 Br\n0.389782 0.721696 0.461962 Br\n0.721696 0.389782 0.961962 Br\n0.610218 0.278304 0.538038 Br\n0.847887 0.152113 0.250000 N\n0.152113 0.847887 0.750000 N\n0.882733 0.302177 0.043137 N\n0.697823 0.117267 0.456863 N\n0.117267 0.697823 0.956863 N\n0.302177 0.882733 0.543137 N\n0.012194 0.483100 0.456434 N\n0.516900 0.987806 0.043566 N\n0.987806 0.516900 0.543566 N\n0.483100 0.012194 0.956434 N\n0.122691 0.310992 0.198772 N\n0.689008 0.877309 0.301228 N\n0.877309 0.689008 0.801228 N\n0.310992 0.122691 0.698772 N\n0.950181 0.574593 0.173490 N\n0.425407 0.049819 0.326510 N\n0.049819 0.425407 0.826510 N\n0.574593 0.950181 0.673490 N\n0.887624 0.661152 0.116051 O\n0.338848 0.112376 0.383949 O\n0.112376 0.338848 0.883949 O\n0.661152 0.887624 0.616051 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Co",
"Br",
"N",
"O"
],
"chemical_system": "Br-Co-N-O",
"density": 2.8422025865922733,
"density_atomic": 0.045612946932930915,
"volume": 789.2495973332801,
"volume_molar": 13.20270047198426,
"formula_full": "Co4 Br10 N18 O4",
"formula_reduced": "Co2Br5N9O2",
"formula_anonymous": "A2B2C5D9",
"energy": -194.65722371,
"energy_per_atom": -5.407145103055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.85922371,
"band_gap": 0.204,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0024171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.935000Z",
"spacegroup": 15
},
{
"id": "mp-16777",
"created_at": "2022-09-04T14:41:50.486501Z",
"structure_string": "Na4 Al4 P8 O28\n1.0\n7.814597 0.000000 0.000000\n0.000000 7.283697 0.000000\n0.000000 3.473368 8.747193\nNa Al P O\n4 4 8 28\ndirect\n0.474103 0.709568 0.297011 Na\n0.974103 0.290432 0.202989 Na\n0.525897 0.290432 0.702989 Na\n0.025897 0.709568 0.797011 Na\n0.989648 0.260052 0.752707 Al\n0.489648 0.739948 0.747293 Al\n0.010352 0.739948 0.247293 Al\n0.510352 0.260052 0.252707 Al\n0.755525 0.071442 0.049771 P\n0.255525 0.928558 0.450229 P\n0.244475 0.928558 0.950229 P\n0.744475 0.071442 0.549771 P\n0.707072 0.669790 0.047367 P\n0.207072 0.330210 0.452633 P\n0.292928 0.330210 0.952633 P\n0.792928 0.669790 0.547367 P\n0.690865 0.685442 0.881840 O\n0.190865 0.314558 0.618160 O\n0.309135 0.314558 0.118160 O\n0.809135 0.685442 0.381840 O\n0.793233 0.190678 0.882024 O\n0.293233 0.809322 0.617976 O\n0.206767 0.809322 0.117976 O\n0.706767 0.190678 0.382024 O\n0.894929 0.642552 0.100666 O\n0.394929 0.357448 0.399334 O\n0.105071 0.357448 0.899334 O\n0.605071 0.642552 0.600666 O\n0.917343 0.998097 0.146680 O\n0.417343 0.001903 0.353320 O\n0.082657 0.001903 0.853320 O\n0.582657 0.998097 0.646680 O\n0.854343 0.877029 0.560813 O\n0.354343 0.122971 0.939187 O\n0.145657 0.122971 0.439187 O\n0.645657 0.877029 0.060813 O\n0.914100 0.523137 0.658960 O\n0.414100 0.476863 0.841040 O\n0.085900 0.476863 0.341040 O\n0.585900 0.523137 0.158960 O\n0.861889 0.185508 0.614625 O\n0.361889 0.814492 0.885375 O\n0.138111 0.814492 0.385375 O\n0.638111 0.185508 0.114625 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Al",
"P",
"O"
],
"chemical_system": "Al-Na-O-P",
"density": 2.987200658660449,
"density_atomic": 0.08837420301654533,
"volume": 497.8828492717763,
"volume_molar": 6.814365000692047,
"formula_full": "Na4 Al4 P8 O28",
"formula_reduced": "NaAlP2O7",
"formula_anonymous": "ABC2D7",
"energy": -329.77878721,
"energy_per_atom": -7.49497243659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.54278721,
"band_gap": 5.2801,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.291000Z",
"spacegroup": 14
},
{
"id": "mp-1030447",
"created_at": "2022-09-04T14:42:01.214420Z",
"structure_string": "Te6 Mo4 Se2\n1.0\n1.749771 -3.030692 0.000000\n1.749771 3.030692 0.000000\n0.000000 0.000000 39.562143\nTe Mo Se\n6 4 2\ndirect\n0.333333 0.666667 0.703837 Te\n0.666667 0.333333 0.047627 Te\n0.666667 0.333333 0.423343 Te\n0.666667 0.333333 0.140244 Te\n0.666667 0.333333 0.515953 Te\n0.333333 0.666667 0.611226 Te\n0.333333 0.666667 0.093929 Mo\n0.333333 0.666667 0.469639 Mo\n0.666667 0.333333 0.281800 Mo\n0.666667 0.333333 0.657557 Mo\n0.333333 0.666667 0.322709 Se\n0.333333 0.666667 0.240884 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Te",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Te",
"density": 5.173505240796271,
"density_atomic": 0.028598840456617904,
"volume": 419.5974315183518,
"volume_molar": 21.057289959483125,
"formula_full": "Te6 Mo4 Se2",
"formula_reduced": "Te3Mo2Se",
"formula_anonymous": "AB2C3",
"energy": -76.96119901,
"energy_per_atom": -6.413433250833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.48519901,
"band_gap": 0.4649999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.400000Z",
"spacegroup": 156
},
{
"id": "mp-1227398",
"created_at": "2022-09-04T14:41:53.064346Z",
"structure_string": "Bi2 Te4 Pb1\n1.0\n14.253214 -2.242682 0.000000\n14.253214 2.242682 0.000000\n13.900338 0.000000 3.868377\nBi Te Pb\n2 4 1\ndirect\n0.428731 0.428731 0.428731 Bi\n0.999696 0.999696 0.999696 Bi\n0.863566 0.863566 0.863566 Te\n0.135031 0.135031 0.135031 Te\n0.711757 0.711757 0.711757 Te\n0.291997 0.291997 0.291997 Te\n0.569221 0.569221 0.569221 Pb\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Pb"
],
"chemical_system": "Bi-Pb-Te",
"density": 7.624655013666623,
"density_atomic": 0.02830471255103697,
"volume": 247.3086411804436,
"volume_molar": 21.27610640504234,
"formula_full": "Bi2 Te4 Pb1",
"formula_reduced": "Bi2Te4Pb",
"formula_anonymous": "AB2C4",
"energy": -27.55521269,
"energy_per_atom": -3.936458955714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.86721269,
"band_gap": 0.1735000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.946000Z",
"spacegroup": 160
},
{
"id": "mp-779333",
"created_at": "2022-09-04T14:41:50.499488Z",
"structure_string": "Li20 Fe4 O16\n1.0\n6.934794 0.000000 0.000000\n0.000000 7.069143 0.000000\n0.000000 0.000000 8.115677\nLi Fe O\n20 4 16\ndirect\n0.724928 0.500000 0.000000 Li\n0.275072 0.500000 0.000000 Li\n0.500000 0.759559 0.076592 Li\n0.746310 0.986453 0.152628 Li\n0.253690 0.986453 0.152628 Li\n0.000000 0.746438 0.252620 Li\n0.500000 0.246438 0.247380 Li\n0.753690 0.486453 0.347372 Li\n0.246310 0.486453 0.347372 Li\n0.000000 0.259559 0.423408 Li\n0.224928 0.000000 0.500000 Li\n0.775072 0.000000 0.500000 Li\n0.000000 0.740441 0.576592 Li\n0.753690 0.513547 0.652628 Li\n0.246310 0.513547 0.652628 Li\n0.500000 0.753562 0.752620 Li\n0.000000 0.253562 0.747380 Li\n0.746310 0.013547 0.847372 Li\n0.253690 0.013547 0.847372 Li\n0.500000 0.240441 0.923408 Li\n0.000000 0.241901 0.117076 Fe\n0.500000 0.741901 0.382924 Fe\n0.500000 0.258099 0.617076 Fe\n0.000000 0.758099 0.882924 Fe\n0.757771 0.220847 0.010599 O\n0.242229 0.220847 0.010599 O\n0.500000 0.529795 0.226101 O\n0.000000 0.469643 0.239029 O\n0.500000 0.969643 0.260971 O\n0.000000 0.029795 0.273899 O\n0.257771 0.720847 0.489401 O\n0.742229 0.720847 0.489401 O\n0.742229 0.279153 0.510599 O\n0.257771 0.279153 0.510599 O\n0.000000 0.970205 0.726101 O\n0.500000 0.030357 0.739029 O\n0.000000 0.530357 0.760971 O\n0.500000 0.470205 0.773899 O\n0.757771 0.779153 0.989401 O\n0.242229 0.779153 0.989401 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.5801578026146035,
"density_atomic": 0.10053907971218617,
"volume": 397.8552431005758,
"volume_molar": 5.989850690139216,
"formula_full": "Li20 Fe4 O16",
"formula_reduced": "Li5FeO4",
"formula_anonymous": "AB4C5",
"energy": -230.13317253,
"energy_per_atom": -5.75332931325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.11717253,
"band_gap": 2.4042000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9986699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.890000Z",
"spacegroup": 58
},
{
"id": "mp-1190399",
"created_at": "2022-09-04T14:41:50.505538Z",
"structure_string": "Na4 Zn2 Ge4 S12\n1.0\n6.275694 3.705121 0.000000\n-6.275694 3.705121 0.000000\n0.000000 2.177716 11.448073\nNa Zn Ge S\n4 2 4 12\ndirect\n0.748160 0.148044 0.980471 Na\n0.148044 0.748160 0.480471 Na\n0.332034 0.352063 0.112895 Na\n0.352063 0.332034 0.612895 Na\n0.263614 0.751646 0.816611 Zn\n0.751646 0.263614 0.316611 Zn\n0.735860 0.689092 0.843498 Ge\n0.689092 0.735860 0.343498 Ge\n0.025981 0.742486 0.093339 Ge\n0.742486 0.025981 0.593339 Ge\n0.304387 0.968156 0.963616 S\n0.968156 0.304387 0.463616 S\n0.392099 0.509440 0.835637 S\n0.509440 0.392099 0.335637 S\n0.905624 0.522171 0.794457 S\n0.522171 0.905624 0.294457 S\n0.038418 0.899909 0.254576 S\n0.899909 0.038418 0.754576 S\n0.981402 0.420094 0.134967 S\n0.420094 0.981402 0.634967 S\n0.731410 0.736028 0.034703 S\n0.736028 0.731410 0.534703 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Zn",
"Ge",
"S"
],
"chemical_system": "Ge-Na-S-Zn",
"density": 2.8012734883031762,
"density_atomic": 0.0413234088480273,
"volume": 532.3858949030106,
"volume_molar": 14.573194535202255,
"formula_full": "Na4 Zn2 Ge4 S12",
"formula_reduced": "Na2Zn(GeS3)2",
"formula_anonymous": "AB2C2D6",
"energy": -97.56656766,
"energy_per_atom": -4.434843984545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.53056766,
"band_gap": 2.2665,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.845000Z",
"spacegroup": 9
},
{
"id": "mp-765046",
"created_at": "2022-09-04T14:41:53.065019Z",
"structure_string": "Li8 V4 O2 F14\n1.0\n4.238281 -0.070138 4.293526\n4.270990 0.053602 -4.325921\n-0.015783 8.594874 -0.124094\nLi V O F\n8 4 2 14\ndirect\n0.749796 0.246406 0.249423 Li\n0.249799 0.746341 0.749378 Li\n0.990233 0.987456 0.502864 Li\n0.490168 0.487413 0.002955 Li\n0.249364 0.004084 0.109819 Li\n0.749335 0.504117 0.609779 Li\n0.759403 0.010291 0.885036 Li\n0.259478 0.510198 0.385189 Li\n0.006000 0.496447 0.003271 V\n0.252012 0.247638 0.763228 V\n0.506044 0.996378 0.503172 V\n0.751967 0.747641 0.263123 V\n0.739678 0.762835 0.477459 O\n0.239806 0.262941 0.977344 O\n0.020238 0.007802 0.740323 F\n0.520289 0.507631 0.240392 F\n0.243326 0.768198 0.512708 F\n0.743283 0.268291 0.012559 F\n0.252039 0.241848 0.517000 F\n0.751891 0.741991 0.016800 F\n0.490781 0.003204 0.751993 F\n0.990607 0.503190 0.252105 F\n0.512868 0.995270 0.253406 F\n0.013043 0.495219 0.753486 F\n0.979256 0.990626 0.247434 F\n0.479161 0.490554 0.747199 F\n0.755002 0.238008 0.486416 F\n0.255130 0.737980 0.986140 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.9365119522942793,
"density_atomic": 0.08885353202477864,
"volume": 315.12534574530616,
"volume_molar": 6.77760424686393,
"formula_full": "Li8 V4 O2 F14",
"formula_reduced": "Li4V2OF7",
"formula_anonymous": "AB2C4D7",
"energy": -172.58945561,
"energy_per_atom": -6.163909128928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.94745561,
"band_gap": 0.9142,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.353000Z",
"spacegroup": 1
},
{
"id": "mp-1096596",
"created_at": "2022-09-04T14:42:28.962261Z",
"structure_string": "Ti1 Cu1 Au2\n1.0\n-4.997038 5.317967 7.525195\n4.997038 -5.317967 7.525195\n4.997038 5.317967 -7.525195\nTi Cu Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Cu\n0.000000 0.252190 0.252190 Au\n0.000000 0.747810 0.747810 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"Au"
],
"chemical_system": "Au-Cu-Ti",
"density": 1.0490640602104317,
"density_atomic": 0.005000621129929416,
"volume": 799.9006315554363,
"volume_molar": 120.42785493099339,
"formula_full": "Ti1 Cu1 Au2",
"formula_reduced": "TiCuAu2",
"formula_anonymous": "ABC2",
"energy": -11.7628705,
"energy_per_atom": -2.940717625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.7628705,
"band_gap": 0.2222999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.3327856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.268000Z",
"spacegroup": 71
}
]
}