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=12168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12166",
"results": [
{
"id": "mp-33239",
"created_at": "2022-09-04T14:46:23.574865Z",
"structure_string": "Pu16 S24\n1.0\n-4.149880 4.149880 12.558102\n4.149880 -4.149880 12.558102\n4.149880 4.149880 -12.558102\nPu S\n16 24\ndirect\n0.084751 0.584751 0.500000 Pu\n0.875000 0.245180 0.870180 Pu\n0.345684 0.455862 0.379692 Pu\n0.665249 0.665249 0.000000 Pu\n0.375000 0.004820 0.129820 Pu\n0.076171 0.965992 0.620308 Pu\n0.544138 0.923829 0.889821 Pu\n0.995180 0.125000 0.370180 Pu\n0.334751 0.334751 0.000000 Pu\n0.754820 0.625000 0.629820 Pu\n0.034008 0.654316 0.110179 Pu\n0.415249 0.915249 0.500000 Pu\n0.205862 0.595684 0.879692 Pu\n0.673829 0.794138 0.389821 Pu\n0.404316 0.284008 0.610179 Pu\n0.715992 0.326171 0.120308 Pu\n0.028101 0.924114 0.744829 S\n0.740396 0.491466 0.097953 S\n0.009604 0.607557 0.251069 S\n0.393513 0.642443 0.902047 S\n0.356487 0.758534 0.748931 S\n0.179284 0.283272 0.255171 S\n0.721899 0.966728 0.396013 S\n0.570716 0.325886 0.603987 S\n0.687888 0.596558 0.752594 S\n0.403442 0.156036 0.091331 S\n0.674114 0.278101 0.244829 S\n0.064705 0.312112 0.908669 S\n0.033272 0.429284 0.755171 S\n0.392443 0.643513 0.402047 S\n0.843964 0.935295 0.247406 S\n0.241466 0.990396 0.597953 S\n0.357557 0.259604 0.751069 S\n0.075886 0.820716 0.103987 S\n0.716728 0.971899 0.896013 S\n0.346558 0.937888 0.252594 S\n0.685295 0.093964 0.747406 S\n0.062112 0.314705 0.408669 S\n0.508534 0.606487 0.248931 S\n0.906036 0.653442 0.591331 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pu",
"S"
],
"chemical_system": "Pu-S",
"density": 8.971020422143269,
"density_atomic": 0.04623862559731869,
"volume": 865.0776160249785,
"volume_molar": 13.024047930069132,
"formula_full": "Pu16 S24",
"formula_reduced": "Pu2S3",
"formula_anonymous": "A2B3",
"energy": -408.63301752,
"energy_per_atom": -10.215825438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.56101752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9999881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.413000Z",
"spacegroup": 122
},
{
"id": "mp-1223046",
"created_at": "2022-09-04T14:46:23.606342Z",
"structure_string": "La1 Mn1 Fe1 Ge2\n1.0\n-2.055293 2.055293 5.351137\n2.055293 -2.055293 5.351137\n2.055293 2.055293 -5.351137\nLa Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Fe\n0.630063 0.630063 0.000000 Ge\n0.369937 0.369937 0.000000 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"La",
"Mn",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-La-Mn",
"density": 7.253673896780323,
"density_atomic": 0.05529889546847121,
"volume": 90.41771915409706,
"volume_molar": 10.890164638882412,
"formula_full": "La1 Mn1 Fe1 Ge2",
"formula_reduced": "LaMnFeGe2",
"formula_anonymous": "ABCD2",
"energy": -34.1490763,
"energy_per_atom": -6.829815259999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.1490763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4530494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.800000Z",
"spacegroup": 119
},
{
"id": "mp-862930",
"created_at": "2022-09-04T14:46:23.178463Z",
"structure_string": "Li2 Pm1 In1\n1.0\n0.000000 3.491008 3.491008\n3.491008 0.000000 3.491008\n3.491008 3.491008 0.000000\nLi Pm 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 Pm\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pm",
"In"
],
"chemical_system": "In-Li-Pm",
"density": 5.341231075432745,
"density_atomic": 0.04700861582617162,
"volume": 85.09078452322854,
"volume_molar": 12.810717044442795,
"formula_full": "Li2 Pm1 In1",
"formula_reduced": "Li2PmIn",
"formula_anonymous": "ABC2",
"energy": -12.57199069,
"energy_per_atom": -3.1429976725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.57199069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.209000Z",
"spacegroup": 225
},
{
"id": "mp-1218230",
"created_at": "2022-09-04T14:46:23.185911Z",
"structure_string": "Sr1 In1 Au5\n1.0\n-3.683144 3.683144 2.778087\n3.683144 -3.683144 2.778087\n3.683144 3.683144 -2.778087\nSr In Au\n1 1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 In\n0.306205 0.693795 0.000000 Au\n0.693795 0.306205 0.000000 Au\n0.693795 0.693795 0.387589 Au\n0.306205 0.306205 0.612411 Au\n0.250000 0.750000 0.500000 Au\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sr",
"In",
"Au"
],
"chemical_system": "Au-In-Sr",
"density": 13.078431726409258,
"density_atomic": 0.04643600067732897,
"volume": 150.74510935257064,
"volume_molar": 12.968689534325323,
"formula_full": "Sr1 In1 Au5",
"formula_reduced": "SrInAu5",
"formula_anonymous": "ABC5",
"energy": -23.93803937,
"energy_per_atom": -3.41971991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.93803937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.353000Z",
"spacegroup": 119
},
{
"id": "mp-1101214",
"created_at": "2022-09-04T14:46:23.186643Z",
"structure_string": "V2 O2 F4\n1.0\n3.102673 0.036086 -0.000001\n-0.000001 0.000002 3.633212\n0.232756 -9.405120 -0.000005\nV O F\n2 2 4\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.494662 0.000001 0.133300 F\n0.994666 0.500001 0.633396 F\n0.005334 0.499999 0.366604 F\n0.505338 0.999999 0.866700 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.286204511006298,
"density_atomic": 0.07543517699093104,
"volume": 106.05131874963024,
"volume_molar": 7.983199616173756,
"formula_full": "V2 O2 F4",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy": -57.97238958,
"energy_per_atom": -7.2465486975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.35038958,
"band_gap": 1.3701,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.602000Z",
"spacegroup": 71
},
{
"id": "mp-1224661",
"created_at": "2022-09-04T14:46:23.194010Z",
"structure_string": "Ge3 P6 H42 N12 O25\n1.0\n7.749298 5.432778 0.000000\n-7.749298 5.432778 0.000000\n0.000000 3.006731 10.068645\nGe P H N O\n3 6 42 12 25\ndirect\n0.000000 0.000000 0.000000 Ge\n0.333405 0.666595 0.000000 Ge\n0.666595 0.333405 0.000000 Ge\n0.213043 0.879637 0.804717 P\n0.546197 0.546197 0.804734 P\n0.879637 0.213043 0.804717 P\n0.453803 0.453803 0.195266 P\n0.786957 0.120363 0.195283 P\n0.120363 0.786957 0.195283 P\n0.160525 0.270854 0.640421 H\n0.494331 0.938045 0.640604 H\n0.827656 0.605146 0.640595 H\n0.270854 0.160525 0.640421 H\n0.605146 0.827656 0.640595 H\n0.938045 0.494331 0.640604 H\n0.505669 0.061955 0.359396 H\n0.839475 0.729146 0.359579 H\n0.172344 0.394854 0.359405 H\n0.394854 0.172344 0.359405 H\n0.729146 0.839475 0.359579 H\n0.061955 0.505669 0.359396 H\n0.236514 0.459173 0.878419 H\n0.569969 0.125942 0.878444 H\n0.903277 0.792653 0.878261 H\n0.459173 0.236514 0.878419 H\n0.792653 0.903277 0.878261 H\n0.125942 0.569969 0.878444 H\n0.430031 0.874058 0.121556 H\n0.763486 0.540827 0.121581 H\n0.096723 0.207347 0.121739 H\n0.207347 0.096723 0.121739 H\n0.540827 0.763486 0.121581 H\n0.874058 0.430031 0.121556 H\n0.330185 0.330185 0.687610 H\n0.664163 0.997053 0.687401 H\n0.997053 0.664163 0.687401 H\n0.335837 0.002947 0.312599 H\n0.669815 0.669815 0.312390 H\n0.002947 0.335837 0.312599 H\n0.428880 0.095563 0.012873 H\n0.762330 0.762330 0.012798 H\n0.095563 0.428880 0.012873 H\n0.237670 0.237670 0.987202 H\n0.571120 0.904437 0.987127 H\n0.904437 0.571120 0.987127 H\n0.327509 0.327509 0.522450 H\n0.662202 0.994531 0.522633 H\n0.994531 0.662202 0.522633 H\n0.337799 0.005469 0.477367 H\n0.672491 0.672491 0.477550 H\n0.005469 0.337798 0.477367 H\n0.511427 0.178150 0.934957 N\n0.844834 0.844834 0.934870 N\n0.178150 0.511427 0.934957 N\n0.155166 0.155166 0.065130 N\n0.488573 0.821850 0.065043 N\n0.821850 0.488573 0.065043 N\n0.273232 0.273232 0.621510 N\n0.606965 0.940136 0.621510 N\n0.940136 0.606965 0.621510 N\n0.393035 0.059864 0.378490 N\n0.726768 0.726768 0.378490 N\n0.059864 0.393035 0.378490 N\n0.332118 0.835425 0.874488 O\n0.665348 0.502157 0.874170 O\n0.998793 0.168816 0.874252 O\n0.168816 0.998793 0.874252 O\n0.502157 0.665348 0.874170 O\n0.835425 0.332118 0.874488 O\n0.334652 0.497843 0.125830 O\n0.667882 0.164575 0.125512 O\n0.001207 0.831184 0.125748 O\n0.497843 0.334652 0.125830 O\n0.831184 0.001207 0.125748 O\n0.164575 0.667882 0.125512 O\n0.301512 0.967352 0.661595 O\n0.633532 0.633532 0.661053 O\n0.967352 0.301512 0.661595 O\n0.366468 0.366468 0.338947 O\n0.698488 0.032648 0.338405 O\n0.032648 0.698488 0.338405 O\n0.400736 0.400736 0.817656 O\n0.734134 0.067743 0.817733 O\n0.067743 0.734134 0.817733 O\n0.265866 0.932257 0.182267 O\n0.599264 0.599264 0.182344 O\n0.932257 0.265866 0.182267 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Ge",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ge-H-N-O-P",
"density": 1.986418957536212,
"density_atomic": 0.10379999363039852,
"volume": 847.7842524089386,
"volume_molar": 5.801677388770452,
"formula_full": "Ge3 P6 H42 N12 O25",
"formula_reduced": "Ge3P6H42N12O25",
"formula_anonymous": "A3B6C12D25E42",
"energy": -524.9669047599999,
"energy_per_atom": -5.9655330086363625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.45990476,
"band_gap": 0.0085999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.369000Z",
"spacegroup": 12
},
{
"id": "mp-1210768",
"created_at": "2022-09-04T14:46:23.196505Z",
"structure_string": "Lu16 Cd4 Pd4\n1.0\n0.000000 6.706162 6.706162\n6.706162 0.000000 6.706162\n6.706162 6.706162 0.000000\nLu Cd Pd\n16 4 4\ndirect\n0.604044 0.604044 0.604044 Lu\n0.604044 0.604044 0.187867 Lu\n0.604044 0.187867 0.604044 Lu\n0.187867 0.604044 0.604044 Lu\n0.061562 0.438438 0.438438 Lu\n0.438438 0.061562 0.061562 Lu\n0.438438 0.061562 0.438438 Lu\n0.061562 0.438438 0.061562 Lu\n0.438438 0.438438 0.061562 Lu\n0.061562 0.061562 0.438438 Lu\n0.183641 0.816359 0.816359 Lu\n0.816359 0.183641 0.183641 Lu\n0.816359 0.183641 0.816359 Lu\n0.183641 0.816359 0.183641 Lu\n0.816359 0.816359 0.183641 Lu\n0.183641 0.183641 0.816359 Lu\n0.832923 0.832923 0.832923 Cd\n0.832923 0.832923 0.501232 Cd\n0.832923 0.501232 0.832923 Cd\n0.501232 0.832923 0.832923 Cd\n0.395077 0.395077 0.395077 Pd\n0.395077 0.395077 0.814770 Pd\n0.395077 0.814770 0.395077 Pd\n0.814770 0.395077 0.395077 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"Cd",
"Pd"
],
"chemical_system": "Cd-Lu-Pd",
"density": 10.116498361161332,
"density_atomic": 0.03978864273300169,
"volume": 603.1871999517541,
"volume_molar": 15.135325928082201,
"formula_full": "Lu16 Cd4 Pd4",
"formula_reduced": "Lu4CdPd",
"formula_anonymous": "ABC4",
"energy": -108.097194,
"energy_per_atom": -4.50404975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.097194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4369609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.032000Z",
"spacegroup": 216
},
{
"id": "mp-632539",
"created_at": "2022-09-04T14:46:23.256924Z",
"structure_string": "Tl1 In1 S2\n1.0\n4.132823 0.000000 0.000000\n-1.184727 4.949864 0.000000\n-1.342574 -1.005789 5.932164\nTl In S\n1 1 2\ndirect\n0.984809 0.733136 0.797862 Tl\n0.765380 0.208141 0.215009 In\n0.358928 0.229754 0.541327 S\n0.390883 0.828968 0.445802 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"In",
"S"
],
"chemical_system": "In-S-Tl",
"density": 5.245297895387957,
"density_atomic": 0.03296148502882404,
"volume": 121.35375564851202,
"volume_molar": 18.270234956749615,
"formula_full": "Tl1 In1 S2",
"formula_reduced": "TlInS2",
"formula_anonymous": "ABC2",
"energy": -15.05764928,
"energy_per_atom": -3.76441232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.05164928,
"band_gap": 0.5077999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.832000Z",
"spacegroup": 1
},
{
"id": "mp-734811",
"created_at": "2022-09-04T14:46:23.202267Z",
"structure_string": "Rb8 Cu8 I16 O4\n1.0\n7.539827 0.000000 0.000000\n0.000000 11.399188 0.000000\n0.000000 0.000000 14.510069\nRb Cu I O\n8 8 16 4\ndirect\n0.973391 0.298299 0.351163 Rb\n0.526609 0.701701 0.851163 Rb\n0.473391 0.201701 0.648837 Rb\n0.026609 0.798299 0.148837 Rb\n0.331193 0.105188 0.007058 Rb\n0.168807 0.894812 0.507058 Rb\n0.831193 0.394812 0.992942 Rb\n0.668807 0.605188 0.492942 Rb\n0.940947 0.025255 0.727587 Cu\n0.559053 0.974745 0.227587 Cu\n0.440947 0.474745 0.272413 Cu\n0.059053 0.525255 0.772413 Cu\n0.937867 0.269916 0.748741 Cu\n0.562133 0.730084 0.248741 Cu\n0.437867 0.230084 0.251259 Cu\n0.062133 0.769916 0.751259 Cu\n0.742351 0.457759 0.721899 I\n0.757649 0.542241 0.221899 I\n0.242351 0.042241 0.278101 I\n0.257649 0.957759 0.778101 I\n0.754879 0.124050 0.856679 I\n0.745121 0.875950 0.356679 I\n0.254879 0.375950 0.143321 I\n0.245121 0.624050 0.643321 I\n0.722805 0.159123 0.161299 I\n0.777195 0.840877 0.661299 I\n0.222805 0.340877 0.838701 I\n0.277195 0.659123 0.338701 I\n0.983529 0.173300 0.587086 I\n0.516471 0.826700 0.087086 I\n0.483529 0.326700 0.412914 I\n0.016471 0.673300 0.912914 I\n0.481148 0.023410 0.519056 O\n0.018852 0.976590 0.019056 O\n0.981148 0.476590 0.480944 O\n0.518852 0.523410 0.980944 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Cu",
"I",
"O"
],
"chemical_system": "Cu-I-O-Rb",
"density": 4.37611238733367,
"density_atomic": 0.028866739008328278,
"volume": 1247.1100386369835,
"volume_molar": 20.861867210780424,
"formula_full": "Rb8 Cu8 I16 O4",
"formula_reduced": "Rb2Cu2I4O",
"formula_anonymous": "AB2C2D4",
"energy": -111.60269231,
"energy_per_atom": -3.100074786388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.79069231,
"band_gap": 0.0172000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.270000Z",
"spacegroup": 19
},
{
"id": "mp-1232215",
"created_at": "2022-09-04T14:46:23.220973Z",
"structure_string": "Pm8 Mg4 Se16\n1.0\n13.402316 0.000000 0.000000\n0.000000 4.109344 0.000000\n0.000000 0.000000 14.526649\nPm Mg Se\n8 4 16\ndirect\n0.118154 0.250000 0.073479 Pm\n0.881846 0.750000 0.926521 Pm\n0.381846 0.750000 0.573479 Pm\n0.618154 0.250000 0.426521 Pm\n0.137723 0.250000 0.704345 Pm\n0.862277 0.750000 0.295655 Pm\n0.362277 0.750000 0.204345 Pm\n0.637723 0.250000 0.795655 Pm\n0.107740 0.750000 0.460226 Mg\n0.892260 0.250000 0.539774 Mg\n0.392260 0.250000 0.960226 Mg\n0.607740 0.750000 0.039774 Mg\n0.001792 0.750000 0.615692 Se\n0.998208 0.250000 0.384308 Se\n0.498208 0.250000 0.115692 Se\n0.501792 0.750000 0.884308 Se\n0.028078 0.250000 0.882847 Se\n0.971922 0.750000 0.117153 Se\n0.471922 0.750000 0.382847 Se\n0.528078 0.250000 0.617153 Se\n0.224343 0.250000 0.246882 Se\n0.775657 0.750000 0.753118 Se\n0.275657 0.750000 0.746882 Se\n0.724343 0.250000 0.253118 Se\n0.265083 0.750000 0.014386 Se\n0.734917 0.250000 0.985614 Se\n0.234917 0.250000 0.514386 Se\n0.765083 0.750000 0.485614 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pm",
"Mg",
"Se"
],
"chemical_system": "Mg-Pm-Se",
"density": 5.231566963010461,
"density_atomic": 0.03499775902411599,
"volume": 800.051225585786,
"volume_molar": 17.207218198886128,
"formula_full": "Pm8 Mg4 Se16",
"formula_reduced": "Pm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -153.35087314999998,
"energy_per_atom": -5.4768168982142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.79887315,
"band_gap": 1.5693,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.772000Z",
"spacegroup": 62
},
{
"id": "mp-734338",
"created_at": "2022-09-04T14:46:23.225202Z",
"structure_string": "Na4 Zr2 Si12 O36\n1.0\n7.279921 0.000000 0.000000\n0.000000 7.441653 0.000000\n0.000000 0.000000 14.617341\nNa Zr Si O\n4 2 12 36\ndirect\n0.003829 0.029833 0.750000 Na\n0.003829 0.970167 0.250000 Na\n0.499632 0.000000 0.500000 Na\n0.499632 0.000000 0.000000 Na\n0.002519 0.000000 0.500000 Zr\n0.002519 0.000000 0.000000 Zr\n0.283374 0.713917 0.641473 Si\n0.283374 0.286083 0.358527 Si\n0.283374 0.713917 0.858527 Si\n0.283374 0.286083 0.141473 Si\n0.723413 0.721038 0.642583 Si\n0.723413 0.278962 0.357417 Si\n0.723413 0.721038 0.857417 Si\n0.723413 0.278962 0.142583 Si\n0.005170 0.406616 0.640324 Si\n0.005170 0.593384 0.359676 Si\n0.005170 0.406616 0.859676 Si\n0.005170 0.593384 0.140324 Si\n0.235841 0.760191 0.750000 O\n0.235841 0.239809 0.250000 O\n0.212513 0.879096 0.579247 O\n0.212513 0.120904 0.420753 O\n0.212513 0.879096 0.920753 O\n0.212513 0.120904 0.079247 O\n0.189088 0.522280 0.613899 O\n0.189088 0.477720 0.386101 O\n0.189088 0.522280 0.886101 O\n0.189088 0.477720 0.113899 O\n0.013409 0.357867 0.750000 O\n0.013409 0.642133 0.250000 O\n0.996452 0.214929 0.590880 O\n0.996452 0.785071 0.409120 O\n0.996452 0.214929 0.909120 O\n0.996452 0.785071 0.090880 O\n0.503889 0.688960 0.628722 O\n0.503889 0.311040 0.371278 O\n0.503889 0.688960 0.871278 O\n0.503889 0.311040 0.128722 O\n0.767555 0.779973 0.750000 O\n0.767555 0.220027 0.250000 O\n0.790087 0.884360 0.578640 O\n0.790087 0.115640 0.421360 O\n0.790087 0.884360 0.921360 O\n0.790087 0.115640 0.078640 O\n0.823783 0.530303 0.620190 O\n0.823783 0.469697 0.379810 O\n0.823783 0.530303 0.879810 O\n0.823783 0.469697 0.120190 O\n0.498116 0.288259 0.750000 O\n0.498116 0.711741 0.250000 O\n0.453782 0.210009 0.674633 O\n0.453782 0.789991 0.325367 O\n0.453782 0.210009 0.825367 O\n0.453782 0.789991 0.174633 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Zr",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Zr",
"density": 2.4899227860848603,
"density_atomic": 0.06819135176356789,
"volume": 791.8892733968386,
"volume_molar": 8.831238279129417,
"formula_full": "Na4 Zr2 Si12 O36",
"formula_reduced": "Na2Zr(SiO3)6",
"formula_anonymous": "AB2C6D18",
"energy": -396.2476404,
"energy_per_atom": -7.337919266666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.2476404,
"band_gap": 0.3298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.520000Z",
"spacegroup": 28
},
{
"id": "mp-1365417",
"created_at": "2022-09-04T14:46:23.226076Z",
"structure_string": "Ca6 V12 O24\n1.0\n3.141894 5.473762 0.000000\n-3.141894 5.473762 0.000000\n0.000000 0.150461 15.302760\nCa V O\n6 12 24\ndirect\n0.837994 0.837994 0.959083 Ca\n0.166973 0.166973 0.667390 Ca\n0.332498 0.332498 0.832933 Ca\n0.835088 0.835088 0.331457 Ca\n0.999950 0.999950 0.499816 Ca\n0.664940 0.664940 0.167833 Ca\n0.824987 0.337883 0.834016 V\n0.505059 0.505059 0.620574 V\n0.499299 0.499299 0.996242 V\n0.337883 0.824987 0.834016 V\n0.499775 0.999844 0.499951 V\n0.172968 0.172968 0.290098 V\n0.999844 0.499775 0.499951 V\n0.168396 0.665764 0.166853 V\n0.827587 0.827587 0.710474 V\n0.665764 0.168396 0.166853 V\n0.494451 0.494451 0.378844 V\n0.160276 0.160276 0.042241 V\n0.661535 0.220480 0.916384 O\n0.509888 0.509888 0.748269 O\n0.220480 0.661535 0.916384 O\n0.645567 0.645567 0.907163 O\n0.357187 0.840122 0.576215 O\n0.998138 0.998138 0.764594 O\n0.178742 0.178742 0.421156 O\n0.500645 0.973321 0.758645 O\n0.840122 0.357187 0.576215 O\n0.152372 0.152372 0.915193 O\n0.332985 0.332985 0.575362 O\n0.973321 0.500645 0.758645 O\n0.026363 0.501706 0.242278 O\n0.666413 0.666413 0.423877 O\n0.162295 0.642585 0.423709 O\n0.501706 0.026363 0.242278 O\n0.848606 0.848606 0.104463 O\n0.821810 0.821810 0.579292 O\n0.006891 0.006891 0.241063 O\n0.642585 0.162295 0.423709 O\n0.337174 0.337174 0.081922 O\n0.806413 0.323098 0.080189 O\n0.486298 0.486298 0.246379 O\n0.323098 0.806413 0.080189 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.898549716706917,
"density_atomic": 0.07979434028676818,
"volume": 526.3531203974952,
"volume_molar": 7.547077572616532,
"formula_full": "Ca6 V12 O24",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy": -352.53360231999994,
"energy_per_atom": -8.393657198095237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.64560232,
"band_gap": 1.3266999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9998401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.350000Z",
"spacegroup": 8
}
]
}