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=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12191",
"results": [
{
"id": "mp-14964",
"created_at": "2022-09-04T14:48:14.730459Z",
"structure_string": "Pr6 Ta2 O14\n1.0\n3.809456 -5.551323 0.000000\n3.809456 5.551323 0.000000\n0.000000 0.000000 7.768808\nPr Ta O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.478858 0.932312 0.750000 Pr\n0.521142 0.067688 0.250000 Pr\n0.932312 0.478858 0.750000 Pr\n0.067688 0.521142 0.250000 Pr\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.564827 0.564827 0.750000 O\n0.435173 0.435173 0.250000 O\n0.846910 0.109265 0.750000 O\n0.153090 0.890735 0.250000 O\n0.109265 0.846910 0.750000 O\n0.890735 0.153090 0.250000 O\n0.439279 0.188043 0.966969 O\n0.560721 0.811957 0.466969 O\n0.188043 0.439279 0.966969 O\n0.811957 0.560721 0.466969 O\n0.439279 0.188043 0.533031 O\n0.560721 0.811957 0.033031 O\n0.811957 0.560721 0.033031 O\n0.188043 0.439279 0.533031 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Ta",
"O"
],
"chemical_system": "O-Pr-Ta",
"density": 7.233458891254094,
"density_atomic": 0.0669543561138869,
"volume": 328.5820561485022,
"volume_molar": 8.994397242438653,
"formula_full": "Pr6 Ta2 O14",
"formula_reduced": "Pr3TaO7",
"formula_anonymous": "AB3C7",
"energy": -203.45312210999995,
"energy_per_atom": -9.24786918681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.83512211,
"band_gap": 3.4185,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002291,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.546000Z",
"spacegroup": 63
},
{
"id": "mp-1186381",
"created_at": "2022-09-04T14:48:14.773234Z",
"structure_string": "Pa3 Al1\n1.0\n4.527572 0.000000 0.000000\n0.000000 4.527572 0.000000\n0.000000 0.000000 4.527572\nPa Al\n3 1\ndirect\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pa",
"Al"
],
"chemical_system": "Al-Pa",
"density": 12.883660900293677,
"density_atomic": 0.043098672652370475,
"volume": 92.81028286563706,
"volume_molar": 13.972914684807066,
"formula_full": "Pa3 Al1",
"formula_reduced": "Pa3Al",
"formula_anonymous": "AB3",
"energy": -32.66352202,
"energy_per_atom": -8.165880505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.66352202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0215467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.601000Z",
"spacegroup": 221
},
{
"id": "mp-1048501",
"created_at": "2022-09-04T14:48:14.734509Z",
"structure_string": "Ba2 W3 O7\n1.0\n4.037196 0.000000 0.000000\n0.000000 4.038300 0.000000\n0.000000 0.000000 12.133816\nBa W O\n2 3 7\ndirect\n0.000000 0.500000 0.800607 Ba\n0.000000 0.500000 0.199393 Ba\n0.500000 0.000000 0.618281 W\n0.500000 0.000000 0.381719 W\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.645296 O\n0.500000 0.500000 0.354704 O\n0.000000 0.000000 0.634795 O\n0.000000 0.000000 0.365205 O\n0.500000 0.000000 0.841639 O\n0.500000 0.000000 0.158361 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 7.875075534198115,
"density_atomic": 0.060660422084312125,
"volume": 197.82256020772752,
"volume_molar": 9.927627525620917,
"formula_full": "Ba2 W3 O7",
"formula_reduced": "Ba2W3O7",
"formula_anonymous": "A2B3C7",
"energy": -101.6978447,
"energy_per_atom": -8.474820391666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.5748447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6326351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.571000Z",
"spacegroup": 47
},
{
"id": "mp-1198321",
"created_at": "2022-09-04T14:48:14.737268Z",
"structure_string": "Er6 Ge26 Ru8\n1.0\n9.044625 0.000000 0.000000\n0.000000 9.044625 0.000000\n0.000000 0.000000 9.044625\nEr Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Er\n0.500000 0.250000 0.000000 Er\n0.750000 0.000000 0.500000 Er\n0.000000 0.500000 0.250000 Er\n0.500000 0.750000 0.000000 Er\n0.250000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.807100 0.350512 0.500000 Ge\n0.649488 0.500000 0.807100 Ge\n0.500000 0.192900 0.649488 Ge\n0.192900 0.649488 0.500000 Ge\n0.350512 0.500000 0.192900 Ge\n0.500000 0.807100 0.350512 Ge\n0.807100 0.649488 0.500000 Ge\n0.649488 0.500000 0.192900 Ge\n0.192900 0.350512 0.500000 Ge\n0.350512 0.500000 0.807100 Ge\n0.500000 0.807100 0.649488 Ge\n0.500000 0.192900 0.350512 Ge\n0.307100 0.000000 0.850512 Ge\n0.149488 0.307100 0.000000 Ge\n0.000000 0.149488 0.692900 Ge\n0.692900 0.000000 0.149488 Ge\n0.850512 0.692900 0.000000 Ge\n0.000000 0.850512 0.307100 Ge\n0.307100 0.000000 0.149488 Ge\n0.149488 0.692900 0.000000 Ge\n0.692900 0.000000 0.850512 Ge\n0.850512 0.307100 0.000000 Ge\n0.000000 0.149488 0.307100 Ge\n0.000000 0.850512 0.692900 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Ru"
],
"chemical_system": "Er-Ge-Ru",
"density": 8.30553511921592,
"density_atomic": 0.0540615253997715,
"volume": 739.8977314126817,
"volume_molar": 11.139420716429605,
"formula_full": "Er6 Ge26 Ru8",
"formula_reduced": "Er3Ge13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -239.13035794,
"energy_per_atom": -5.978258948500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.13035794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.474000Z",
"spacegroup": 223
},
{
"id": "mp-1215122",
"created_at": "2022-09-04T14:48:14.744780Z",
"structure_string": "Al4 N12 O72\n1.0\n9.310572 0.000000 0.000000\n0.000000 10.689799 0.000000\n0.000000 1.526556 14.435507\nAl N O\n4 12 72\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.817917 0.792406 0.301394 N\n0.182083 0.207594 0.698606 N\n0.317917 0.707594 0.698606 N\n0.682083 0.292406 0.301394 N\n0.207672 0.714582 0.222106 N\n0.792328 0.285418 0.777894 N\n0.707672 0.785418 0.777894 N\n0.292328 0.214582 0.222106 N\n0.517110 0.884031 0.182202 N\n0.482890 0.115969 0.817798 N\n0.017110 0.615969 0.817798 N\n0.982890 0.384031 0.182202 N\n0.495144 0.997414 0.190197 O\n0.504856 0.002586 0.809803 O\n0.995144 0.502586 0.809803 O\n0.004856 0.497414 0.190197 O\n0.847075 0.654529 0.036066 O\n0.152925 0.345471 0.963934 O\n0.347075 0.845471 0.963934 O\n0.652925 0.154529 0.036066 O\n0.801069 0.784019 0.387592 O\n0.198931 0.215981 0.612408 O\n0.301069 0.715981 0.612408 O\n0.698931 0.284019 0.387592 O\n0.831423 0.695820 0.260822 O\n0.168577 0.304180 0.739178 O\n0.331423 0.804180 0.739178 O\n0.668577 0.195820 0.260822 O\n0.473841 0.503294 0.410943 O\n0.526159 0.496706 0.589057 O\n0.973841 0.996706 0.589057 O\n0.026159 0.003294 0.410943 O\n0.632947 0.598302 0.061147 O\n0.367053 0.401698 0.938853 O\n0.132947 0.901698 0.938853 O\n0.867053 0.098302 0.061147 O\n0.750077 0.877371 0.724890 O\n0.249923 0.122629 0.275110 O\n0.250077 0.622629 0.275110 O\n0.749923 0.377371 0.724890 O\n0.552988 0.850613 0.105289 O\n0.447012 0.149387 0.894711 O\n0.052988 0.649387 0.894711 O\n0.947012 0.350613 0.105289 O\n0.647763 0.694107 0.746544 O\n0.352237 0.305893 0.253456 O\n0.147763 0.805893 0.253456 O\n0.852237 0.194107 0.746544 O\n0.566361 0.849003 0.553112 O\n0.433639 0.150997 0.446888 O\n0.066361 0.650997 0.446888 O\n0.933639 0.349003 0.553112 O\n0.915231 0.848583 0.050125 O\n0.084769 0.151417 0.949875 O\n0.415231 0.651417 0.949875 O\n0.584769 0.348583 0.050125 O\n0.592382 0.571497 0.537064 O\n0.407618 0.428503 0.462936 O\n0.092382 0.928503 0.462936 O\n0.907618 0.071497 0.537064 O\n0.225718 0.716109 0.136261 O\n0.774282 0.283891 0.863739 O\n0.725718 0.783891 0.863739 O\n0.274282 0.216109 0.136261 O\n0.836202 0.518998 0.426669 O\n0.163798 0.481002 0.573331 O\n0.336202 0.981002 0.573331 O\n0.663798 0.018998 0.426669 O\n0.866069 0.582588 0.568118 O\n0.133931 0.417412 0.431882 O\n0.366069 0.917412 0.431882 O\n0.633931 0.082588 0.568118 O\n0.503750 0.803374 0.250939 O\n0.496250 0.196626 0.749061 O\n0.003750 0.696626 0.749061 O\n0.996250 0.303374 0.250939 O\n0.820884 0.898933 0.256175 O\n0.179116 0.101067 0.743825 O\n0.320884 0.601067 0.743825 O\n0.679116 0.398933 0.256175 O\n0.339832 0.484240 0.074597 O\n0.660168 0.515760 0.925403 O\n0.839832 0.015760 0.925403 O\n0.160168 0.984240 0.074597 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Al",
"N",
"O"
],
"chemical_system": "Al-N-O",
"density": 1.6503962036883717,
"density_atomic": 0.061249807529359115,
"volume": 1436.7392086549596,
"volume_molar": 9.83209744310361,
"formula_full": "Al4 N12 O72",
"formula_reduced": "Al(NO6)3",
"formula_anonymous": "AB3C18",
"energy": -441.80772156,
"energy_per_atom": -5.020542290454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.21572156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2140933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.958000Z",
"spacegroup": 14
},
{
"id": "mp-1214896",
"created_at": "2022-09-04T14:48:14.752105Z",
"structure_string": "Ag2 O4\n1.0\n4.611562 0.000000 0.000000\n0.000000 4.611562 0.000000\n0.000000 0.000000 4.611562\nAg O\n2 4\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.750000 0.750000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 4.736419902247412,
"density_atomic": 0.06117966502389362,
"volume": 98.07180208745356,
"volume_molar": 9.843369945958454,
"formula_full": "Ag2 O4",
"formula_reduced": "AgO2",
"formula_anonymous": "AB2",
"energy": -23.12994584,
"energy_per_atom": -3.8549909733333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.38194584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5240345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.958000Z",
"spacegroup": 224
},
{
"id": "mp-1077241",
"created_at": "2022-09-04T14:48:14.758914Z",
"structure_string": "Y2 Cu4\n1.0\n0.000000 3.730595 3.730595\n3.730595 0.000000 3.730595\n3.730595 3.730595 0.000000\nY Cu\n2 4\ndirect\n0.500000 0.500000 0.500000 Y\n0.750000 0.750000 0.750000 Y\n0.625000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Cu"
],
"chemical_system": "Cu-Y",
"density": 6.908189054741682,
"density_atomic": 0.05778125138568169,
"volume": 103.8399109765008,
"volume_molar": 10.422309340105947,
"formula_full": "Y2 Cu4",
"formula_reduced": "YCu2",
"formula_anonymous": "AB2",
"energy": -30.25949578,
"energy_per_atom": -5.043249296666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.25949578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.796000Z",
"spacegroup": 227
},
{
"id": "mp-1178828",
"created_at": "2022-09-04T14:48:14.765587Z",
"structure_string": "V6 O16\n1.0\n1.436621 9.735078 0.000000\n-1.436621 9.735078 0.000000\n0.000000 2.132936 10.216393\nV O\n6 16\ndirect\n0.830916 0.822377 0.668314 V\n0.822377 0.830916 0.168314 V\n0.165732 0.184374 0.827559 V\n0.184374 0.165732 0.327559 V\n0.084863 0.916473 0.749058 V\n0.916473 0.084863 0.249058 V\n0.500521 0.551124 0.627426 O\n0.551124 0.500521 0.127426 O\n0.444676 0.505603 0.871382 O\n0.505603 0.444676 0.371382 O\n0.902229 0.908496 0.712773 O\n0.908496 0.902229 0.212773 O\n0.084721 0.106735 0.784914 O\n0.106735 0.084721 0.284914 O\n0.331633 0.334630 0.559020 O\n0.334630 0.331633 0.059020 O\n0.659494 0.678550 0.936704 O\n0.678550 0.659494 0.436704 O\n0.695819 0.735725 0.696665 O\n0.735725 0.695819 0.196665 O\n0.292512 0.278410 0.798681 O\n0.278410 0.292512 0.298681 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.263603811249617,
"density_atomic": 0.0769863000968614,
"volume": 285.7651292804095,
"volume_molar": 7.8223537855737435,
"formula_full": "V6 O16",
"formula_reduced": "V3O8",
"formula_anonymous": "A3B8",
"energy": -177.9007367,
"energy_per_atom": -8.086397122727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.7087367,
"band_gap": 0.0773,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.749000Z",
"spacegroup": 9
},
{
"id": "mp-1217454",
"created_at": "2022-09-04T14:48:14.781808Z",
"structure_string": "Th2 Mn17 C2\n1.0\n-4.351501 2.470305 4.115057\n0.000000 -4.968134 4.131509\n4.351501 2.470305 4.115057\nTh Mn C\n2 17 2\ndirect\n0.644031 0.665926 0.644031 Th\n0.355969 0.334074 0.355969 Th\n0.343047 0.863060 0.343047 Mn\n0.861524 0.339671 0.340150 Mn\n0.340150 0.339671 0.861524 Mn\n0.656953 0.136940 0.656953 Mn\n0.138476 0.660329 0.659850 Mn\n0.659850 0.660329 0.138476 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.733776 0.000000 0.266224 Mn\n0.996449 0.278548 0.722541 Mn\n0.277459 0.721452 0.003551 Mn\n0.003551 0.721452 0.277459 Mn\n0.722541 0.278548 0.996449 Mn\n0.266224 0.000000 0.733776 Mn\n0.906379 0.902151 0.906379 Mn\n0.093621 0.097849 0.093621 Mn\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Th",
"Mn",
"C"
],
"chemical_system": "C-Mn-Th",
"density": 8.85236329009542,
"density_atomic": 0.0787256589558825,
"volume": 266.74911685106764,
"volume_molar": 7.64952728229913,
"formula_full": "Th2 Mn17 C2",
"formula_reduced": "Th2Mn17C2",
"formula_anonymous": "A2B2C17",
"energy": -190.37157203,
"energy_per_atom": -9.065312953809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.37157203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0284429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.719000Z",
"spacegroup": 12
},
{
"id": "mp-648843",
"created_at": "2022-09-04T14:48:14.786559Z",
"structure_string": "Ge6 Os12 C48 Cl24 O48\n1.0\n21.491451 0.000000 0.000000\n0.000000 10.229307 0.000000\n0.000000 6.271198 13.054840\nGe Os C Cl O\n6 12 48 24 48\ndirect\n0.760504 0.628110 0.824868 Ge\n0.518441 0.917560 0.324436 Ge\n0.239496 0.628110 0.324868 Ge\n0.910558 0.594526 0.312068 Ge\n0.481559 0.917560 0.824436 Ge\n0.089442 0.594526 0.812068 Ge\n0.921007 0.996292 0.501872 Os\n0.560867 0.667233 0.397615 Os\n0.085775 0.323937 0.895080 Os\n0.914225 0.323937 0.395080 Os\n0.078993 0.996292 0.001872 Os\n0.253769 0.032468 0.493970 Os\n0.383558 0.368194 0.986976 Os\n0.746231 0.032468 0.993970 Os\n0.616442 0.368194 0.486976 Os\n0.238362 0.358076 0.403717 Os\n0.439133 0.667233 0.897615 Os\n0.761638 0.358076 0.903717 Os\n0.595293 0.708178 0.507234 C\n0.162683 0.007866 0.941040 C\n0.467584 0.640312 0.778780 C\n0.573480 0.342677 0.614784 C\n0.280372 0.360041 0.522786 C\n0.873654 0.318987 0.275857 C\n0.462061 0.311207 0.943635 C\n0.881981 0.025444 0.615211 C\n0.118019 0.025444 0.115211 C\n0.945522 0.332957 0.518941 C\n0.650831 0.428030 0.348361 C\n0.159845 0.346397 0.463560 C\n0.998030 0.024684 0.054324 C\n0.663604 0.076954 0.035702 C\n0.404707 0.708178 0.007234 C\n0.713951 0.076532 0.855758 C\n0.781938 0.035666 0.118124 C\n0.005553 0.332922 0.841410 C\n0.075940 0.783633 0.068416 C\n0.169700 0.032181 0.440494 C\n0.960067 0.021063 0.372680 C\n0.537939 0.311207 0.443634 C\n0.039933 0.021063 0.872680 C\n0.924060 0.783633 0.568416 C\n0.654499 0.176582 0.538276 C\n0.314003 0.468940 0.019769 C\n0.837317 0.007866 0.441040 C\n0.532416 0.640312 0.278780 C\n0.336396 0.076954 0.535702 C\n0.840155 0.346397 0.963560 C\n0.200637 0.357833 0.281123 C\n0.054478 0.332957 0.018941 C\n0.126346 0.318987 0.775857 C\n0.830300 0.032181 0.940494 C\n0.286049 0.076532 0.355758 C\n0.719628 0.360041 0.022786 C\n0.685997 0.468940 0.519769 C\n0.426520 0.342677 0.114784 C\n0.345501 0.176582 0.038276 C\n0.218062 0.035666 0.618124 C\n0.994447 0.332922 0.341410 C\n0.267356 0.822698 0.553498 C\n0.732644 0.822698 0.053498 C\n0.512570 0.590470 0.972309 C\n0.001970 0.024684 0.554324 C\n0.799363 0.357833 0.781123 C\n0.349169 0.428030 0.848361 C\n0.487430 0.590470 0.472309 C\n0.555648 0.950267 0.917425 Cl\n0.676805 0.734571 0.843483 Cl\n0.896970 0.694914 0.143904 Cl\n0.001470 0.696510 0.825545 Cl\n0.339711 0.386484 0.318862 Cl\n0.774818 0.737817 0.658038 Cl\n0.225182 0.737817 0.158038 Cl\n0.998530 0.696510 0.325545 Cl\n0.583651 0.094823 0.304724 Cl\n0.416349 0.094823 0.804724 Cl\n0.807846 0.312141 0.459750 Cl\n0.323195 0.734571 0.343483 Cl\n0.660289 0.386484 0.818862 Cl\n0.158016 0.706984 0.863137 Cl\n0.165606 0.724004 0.382545 Cl\n0.474353 0.992733 0.173077 Cl\n0.342644 0.769047 0.799434 Cl\n0.525647 0.992733 0.673077 Cl\n0.192154 0.312141 0.959750 Cl\n0.834394 0.724004 0.882545 Cl\n0.444352 0.950267 0.417425 Cl\n0.657356 0.769047 0.299434 Cl\n0.103030 0.694914 0.643904 Cl\n0.841984 0.706984 0.363137 Cl\n0.110533 0.342051 0.498692 O\n0.724035 0.699337 0.089662 O\n0.822066 0.358622 0.708549 O\n0.151865 0.319445 0.705506 O\n0.442259 0.543610 0.519691 O\n0.803024 0.040248 0.189763 O\n0.323185 0.063774 0.063733 O\n0.483967 0.626910 0.707419 O\n0.848135 0.319445 0.205506 O\n0.516033 0.626910 0.207419 O\n0.016853 0.039616 0.796122 O\n0.177934 0.358622 0.208549 O\n0.274279 0.527758 0.039262 O\n0.383522 0.102180 0.561699 O\n0.983147 0.039616 0.296122 O\n0.275965 0.699337 0.589662 O\n0.048464 0.044116 0.585626 O\n0.120594 0.033506 0.407703 O\n0.879406 0.033506 0.907703 O\n0.697654 0.101108 0.774335 O\n0.956139 0.339289 0.806259 O\n0.211648 0.012139 0.907759 O\n0.963589 0.340692 0.591629 O\n0.547215 0.331708 0.686846 O\n0.329620 0.456342 0.768023 O\n0.302346 0.101108 0.274335 O\n0.788352 0.012139 0.407759 O\n0.304390 0.363243 0.593140 O\n0.725721 0.527758 0.539262 O\n0.614718 0.737461 0.570166 O\n0.951536 0.044116 0.085626 O\n0.889467 0.342051 0.998692 O\n0.036411 0.340692 0.091629 O\n0.670380 0.456342 0.268023 O\n0.385282 0.737461 0.070166 O\n0.695610 0.363243 0.093140 O\n0.138824 0.044155 0.181621 O\n0.508312 0.279029 0.919172 O\n0.452785 0.331708 0.186846 O\n0.491688 0.279029 0.419172 O\n0.676815 0.063774 0.563733 O\n0.073586 0.658747 0.105772 O\n0.196976 0.040248 0.689763 O\n0.043861 0.339289 0.306259 O\n0.926414 0.658747 0.605772 O\n0.616478 0.102180 0.061699 O\n0.861176 0.044155 0.681621 O\n0.557741 0.543610 0.019691 O\n",
"nsites": 138,
"nelements": 5,
"elements": [
"Ge",
"Os",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ge-O-Os",
"density": 2.843131371276619,
"density_atomic": 0.0480834457185802,
"volume": 2870.010622942412,
"volume_molar": 12.524353589894558,
"formula_full": "Ge6 Os12 C48 Cl24 O48",
"formula_reduced": "GeOs2C8(ClO2)4",
"formula_anonymous": "AB2C4D8E8",
"energy": -1035.39746684,
"energy_per_atom": -7.502880194492755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.68546684,
"band_gap": 2.9678,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1050866,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.136000Z",
"spacegroup": 7
},
{
"id": "mp-1029782",
"created_at": "2022-09-04T14:48:14.790679Z",
"structure_string": "Ca6 W6 N10\n1.0\n5.724935 0.000000 0.000000\n-1.924848 7.982685 0.000000\n-1.834440 -3.334060 7.370992\nCa W N\n6 6 10\ndirect\n0.794626 0.444619 0.621087 Ca\n0.205374 0.555381 0.378913 Ca\n0.650815 0.874739 0.889568 Ca\n0.349185 0.125261 0.110432 Ca\n0.670095 0.677696 0.211037 Ca\n0.329905 0.322304 0.788963 Ca\n0.891498 0.307308 0.962667 W\n0.108502 0.692692 0.037333 W\n0.740173 0.054998 0.628043 W\n0.259827 0.945002 0.371957 W\n0.056631 0.864229 0.651281 W\n0.943369 0.135771 0.348719 W\n0.036758 0.087707 0.847971 N\n0.963242 0.912293 0.152029 N\n0.815240 0.640702 0.483235 N\n0.184760 0.359298 0.516765 N\n0.748921 0.506105 0.932510 N\n0.251079 0.493895 0.067490 N\n0.395778 0.895863 0.600255 N\n0.604221 0.104137 0.399745 N\n0.187538 0.781803 0.863162 N\n0.812462 0.218197 0.136838 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"W",
"N"
],
"chemical_system": "Ca-N-W",
"density": 7.313295328875093,
"density_atomic": 0.06530962478563171,
"volume": 336.85693452092926,
"volume_molar": 9.220908525759722,
"formula_full": "Ca6 W6 N10",
"formula_reduced": "Ca3W3N5",
"formula_anonymous": "A3B3C5",
"energy": -190.10930477,
"energy_per_atom": -8.641332035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.49930477,
"band_gap": 0.2559000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.127000Z",
"spacegroup": 2
},
{
"id": "mp-1176189",
"created_at": "2022-09-04T14:48:14.793170Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.988818 0.000000 0.000000\n0.451821 9.888281 0.000000\n0.406881 2.026164 9.799050\nLi Mn Co O\n9 2 5 16\ndirect\n0.001230 0.251258 0.123933 Li\n0.497235 0.747198 0.125135 Li\n0.492947 0.245218 0.373844 Li\n0.995252 0.750495 0.371594 Li\n0.016901 0.255425 0.632265 Li\n0.515335 0.745674 0.632080 Li\n0.504426 0.263996 0.865461 Li\n0.990073 0.747644 0.878471 Li\n0.983344 0.490240 0.749702 Li\n0.988697 0.002203 0.001113 Mn\n0.510522 0.500242 0.504527 Mn\n0.490025 0.500127 0.991583 Co\n0.511148 0.999847 0.251960 Co\n0.011922 0.503252 0.247962 Co\n0.008971 0.997011 0.499218 Co\n0.489608 0.000251 0.747764 Co\n0.525782 0.116075 0.073619 O\n0.021689 0.611249 0.068223 O\n0.041299 0.116458 0.318085 O\n0.540481 0.613160 0.314808 O\n0.490667 0.112789 0.566662 O\n0.990443 0.609125 0.553305 O\n0.973559 0.114767 0.816525 O\n0.496784 0.614681 0.834126 O\n0.472489 0.392771 0.179162 O\n0.975552 0.885815 0.185152 O\n0.029181 0.396009 0.434350 O\n0.520833 0.886031 0.430693 O\n0.499302 0.382001 0.671724 O\n0.002171 0.880515 0.680852 O\n0.959860 0.384945 0.945232 O\n0.452272 0.883530 0.930869 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1455678877328825,
"density_atomic": 0.1104957909702304,
"volume": 289.60379141157864,
"volume_molar": 5.450108739094393,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.09520642,
"energy_per_atom": -6.502975200625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.57720642,
"band_gap": 0.1223999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9997697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.480000Z",
"spacegroup": 1
}
]
}