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=-density_atomic&page=1733",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=1731",
"results": [
{
"id": "mp-1219285",
"created_at": "2022-09-04T14:47:11.325488Z",
"structure_string": "Si1 Ni3\n1.0\n7.698259 -1.292804 0.000000\n7.698259 1.292804 0.000000\n7.481153 0.000000 2.228653\nSi Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.254733 0.254733 0.254733 Ni\n0.500000 0.500000 0.500000 Ni\n0.745267 0.745267 0.745267 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"Ni"
],
"chemical_system": "Ni-Si",
"density": 7.64247847064012,
"density_atomic": 0.09017005524702587,
"volume": 44.3606249218965,
"volume_molar": 6.6786481870306185,
"formula_full": "Si1 Ni3",
"formula_reduced": "SiNi3",
"formula_anonymous": "AB3",
"energy": -23.36441975,
"energy_per_atom": -5.8411049375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.43541975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0147344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.549000Z",
"spacegroup": 166
},
{
"id": "mp-770550",
"created_at": "2022-09-04T14:47:28.470932Z",
"structure_string": "Li8 Al4 Co4 O16\n1.0\n5.185023 0.000000 0.000000\n0.000000 6.199743 0.000000\n0.000000 0.000000 11.039894\nLi Al Co O\n8 4 4 16\ndirect\n0.194989 0.989822 0.169099 Li\n0.305011 0.989822 0.669099 Li\n0.194989 0.510178 0.169099 Li\n0.305011 0.510178 0.669099 Li\n0.694989 0.489822 0.330901 Li\n0.805011 0.489822 0.830901 Li\n0.805011 0.010178 0.830901 Li\n0.694989 0.010178 0.330901 Li\n0.182152 0.250000 0.421028 Al\n0.317848 0.250000 0.921028 Al\n0.682152 0.750000 0.078972 Al\n0.817848 0.750000 0.578972 Al\n0.820802 0.250000 0.081360 Co\n0.679198 0.250000 0.581360 Co\n0.320802 0.750000 0.418640 Co\n0.179198 0.750000 0.918640 Co\n0.283925 0.014571 0.341112 O\n0.216075 0.014571 0.841112 O\n0.839090 0.250000 0.428206 O\n0.186398 0.250000 0.068763 O\n0.313602 0.250000 0.568763 O\n0.660910 0.250000 0.928206 O\n0.283925 0.485429 0.341112 O\n0.216075 0.485429 0.841112 O\n0.716075 0.514571 0.658888 O\n0.783925 0.514571 0.158888 O\n0.686398 0.750000 0.431237 O\n0.339090 0.750000 0.071794 O\n0.813602 0.750000 0.931237 O\n0.160910 0.750000 0.571794 O\n0.783925 0.985429 0.158888 O\n0.716075 0.985429 0.658888 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Li-O",
"density": 3.065622568510343,
"density_atomic": 0.09016971576595234,
"volume": 354.88633548607737,
"volume_molar": 6.678673331555441,
"formula_full": "Li8 Al4 Co4 O16",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
"energy": -212.44671563,
"energy_per_atom": -6.6389598634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.90271563,
"band_gap": 1.6962000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.514000Z",
"spacegroup": 62
},
{
"id": "mp-1101482",
"created_at": "2022-09-04T14:46:08.878635Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.581446 0.000000 0.000000\n-0.095939 8.632711 0.000000\n-0.048278 -0.457782 10.150280\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.261691 0.084383 0.121373 Na\n0.998948 0.257278 0.375735 Na\n0.999806 0.255862 0.871774 Na\n0.501614 0.743504 0.625481 Na\n0.253731 0.081321 0.624431 Li\n0.477712 0.277013 0.384257 Li\n0.483053 0.273902 0.876142 Li\n0.519042 0.728542 0.121421 Li\n0.978159 0.726718 0.119777 Li\n0.986890 0.730969 0.621705 Li\n0.743197 0.912827 0.373565 Li\n0.748089 0.909780 0.876164 Li\n0.746490 0.346483 0.107866 Fe\n0.744774 0.345793 0.608075 Fe\n0.245418 0.657391 0.391831 Fe\n0.249893 0.653794 0.893097 Fe\n0.255130 0.418960 0.147825 P\n0.248178 0.407723 0.646726 P\n0.744222 0.593574 0.352765 P\n0.750622 0.589934 0.854390 P\n0.747971 0.038216 0.137933 C\n0.755671 0.042804 0.640923 C\n0.258420 0.958498 0.365451 C\n0.256216 0.950986 0.853991 C\n0.278737 0.104869 0.348418 O\n0.276438 0.098501 0.838060 O\n0.754521 0.084083 0.017626 O\n0.752863 0.083451 0.519300 O\n0.741030 0.141092 0.235490 O\n0.731574 0.147955 0.735853 O\n0.059951 0.323929 0.107839 O\n0.434311 0.321477 0.089764 O\n0.058983 0.302038 0.614288 O\n0.430501 0.313389 0.589077 O\n0.272392 0.431889 0.301066 O\n0.730911 0.430317 0.409864 O\n0.273118 0.429329 0.799635 O\n0.730865 0.427050 0.910508 O\n0.254652 0.585032 0.095002 O\n0.753657 0.575245 0.198717 O\n0.229758 0.568942 0.587666 O\n0.770242 0.571091 0.701449 O\n0.560575 0.697625 0.392393 O\n0.931739 0.688549 0.406732 O\n0.566236 0.695804 0.891544 O\n0.936506 0.682981 0.913447 O\n0.240039 0.860466 0.264093 O\n0.236488 0.856348 0.751209 O\n0.255026 0.906163 0.483804 O\n0.255240 0.894395 0.970170 O\n0.747602 0.891796 0.162888 O\n0.781109 0.899937 0.671399 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8528789409118005,
"density_atomic": 0.09016890518120428,
"volume": 576.6954793950343,
"volume_molar": 6.678733370331877,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.87476129,
"energy_per_atom": -7.1514377171153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.61476129,
"band_gap": 4.0317,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.280000Z",
"spacegroup": 1
},
{
"id": "mp-753871",
"created_at": "2022-09-04T14:44:27.370913Z",
"structure_string": "Li2 V4 P4 O16\n1.0\n9.083488 -0.000503 0.000070\n-0.000352 6.430733 -0.002125\n0.000038 -0.001644 4.936327\nLi V P O\n2 4 4 16\ndirect\n0.332924 0.250001 0.965024 Li\n0.832971 0.249781 0.534978 Li\n0.999488 0.987460 0.999505 V\n0.999466 0.512707 0.999750 V\n0.499497 0.987560 0.500567 V\n0.499397 0.512627 0.500299 V\n0.175355 0.249971 0.472991 P\n0.323997 0.750118 0.986691 P\n0.675379 0.249877 0.026995 P\n0.823977 0.750030 0.513313 P\n0.119968 0.053892 0.334548 O\n0.119889 0.445822 0.334678 O\n0.127840 0.249805 0.782406 O\n0.152168 0.750052 0.956994 O\n0.350940 0.250054 0.444186 O\n0.379239 0.749899 0.287499 O\n0.378089 0.549529 0.848343 O\n0.378077 0.950871 0.848974 O\n0.619979 0.053908 0.165308 O\n0.619925 0.445869 0.165427 O\n0.627872 0.249907 0.717537 O\n0.652151 0.750009 0.543042 O\n0.850962 0.249952 0.055830 O\n0.879210 0.750256 0.212441 O\n0.878074 0.549345 0.651083 O\n0.878050 0.950697 0.651592 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.441076446812202,
"density_atomic": 0.09016881263028659,
"volume": 288.3480356629086,
"volume_molar": 6.678740225505907,
"formula_full": "Li2 V4 P4 O16",
"formula_reduced": "LiV2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -209.27868939,
"energy_per_atom": -8.049180361153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.48668939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0006191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.214000Z",
"spacegroup": 26
},
{
"id": "mp-1031365",
"created_at": "2022-09-04T14:46:30.576378Z",
"structure_string": "Sr1 Mg6 Ti1 O8\n1.0\n8.813078 0.000000 -0.000000\n-0.000000 4.487127 0.000000\n0.000000 0.000000 4.487127\nSr Mg Ti O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.263099 -0.000000 0.500000 Mg\n0.736901 0.000000 0.500000 Mg\n0.263099 0.500000 -0.000000 Mg\n0.736901 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.257320 0.000000 -0.000000 O\n0.742680 -0.000000 0.000000 O\n0.273443 0.500000 0.500000 O\n0.726557 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Sr-Ti",
"density": 3.830358733112118,
"density_atomic": 0.09016866620664771,
"volume": 177.4452331736986,
"volume_molar": 6.678751071018965,
"formula_full": "Sr1 Mg6 Ti1 O8",
"formula_reduced": "SrMg6TiO8",
"formula_anonymous": "ABC6D8",
"energy": -103.30860278,
"energy_per_atom": -6.45678767375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.81260278,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9650887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.415000Z",
"spacegroup": 123
},
{
"id": "mp-1202040",
"created_at": "2022-09-04T14:43:59.490547Z",
"structure_string": "Sm2 H24 N6 O30\n1.0\n6.987515 0.000000 0.000000\n-3.160687 8.881575 0.000000\n-0.369023 -4.653532 11.079609\nSm H N O\n2 24 6 30\ndirect\n0.903417 0.603742 0.778284 Sm\n0.096583 0.396258 0.221716 Sm\n0.738894 0.647553 0.024882 H\n0.261106 0.352447 0.975118 H\n0.783314 0.483976 0.981537 H\n0.216686 0.516024 0.018463 H\n0.730125 0.658514 0.557483 H\n0.269875 0.341486 0.442517 H\n0.776933 0.495184 0.507053 H\n0.223067 0.504816 0.492947 H\n0.748336 0.891404 0.881838 H\n0.251664 0.108596 0.118162 H\n0.568863 0.738754 0.783779 H\n0.431137 0.261246 0.216221 H\n0.479579 0.352219 0.774845 H\n0.520421 0.647781 0.225155 H\n0.475315 0.337794 0.638826 H\n0.524685 0.662206 0.361174 H\n0.412025 0.182578 0.885395 H\n0.587975 0.817422 0.114605 H\n0.204433 0.141513 0.805941 H\n0.795567 0.858487 0.194059 H\n0.442365 0.172061 0.435143 H\n0.557635 0.827939 0.564857 H\n0.225212 0.117648 0.474652 H\n0.774788 0.882352 0.525348 H\n0.241140 0.816218 0.680102 N\n0.758860 0.183782 0.319898 N\n0.249427 0.827383 0.997426 N\n0.750573 0.172617 0.002574 N\n0.945808 0.281254 0.686618 N\n0.054192 0.718746 0.313382 N\n0.773334 0.568077 0.954957 O\n0.226666 0.431923 0.045043 O\n0.762507 0.575809 0.580847 O\n0.237493 0.424191 0.419153 O\n0.708297 0.776727 0.826700 O\n0.291703 0.223273 0.173300 O\n0.546580 0.408368 0.722781 O\n0.453420 0.591632 0.277219 O\n0.325656 0.233162 0.859587 O\n0.674344 0.766838 0.140413 O\n0.344828 0.213809 0.482871 O\n0.655172 0.786191 0.517129 O\n0.229224 0.672343 0.670593 O\n0.770776 0.327657 0.329407 O\n0.112414 0.870069 0.735652 O\n0.887586 0.129931 0.264348 O\n0.373529 0.898145 0.637495 O\n0.626471 0.101855 0.362505 O\n0.231113 0.682889 0.927130 O\n0.768887 0.317111 0.072870 O\n0.115525 0.882149 0.974745 O\n0.884475 0.117851 0.025255 O\n0.393482 0.911804 0.084848 O\n0.606518 0.088196 0.915152 O\n0.943135 0.356854 0.798558 O\n0.056865 0.643146 0.201442 O\n0.919401 0.349977 0.615507 O\n0.080599 0.650023 0.384493 O\n0.974694 0.150783 0.650090 O\n0.025306 0.849217 0.349910 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Sm",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Sm",
"density": 2.146746848372221,
"density_atomic": 0.09016843135469496,
"volume": 687.6020694660974,
"volume_molar": 6.67876846643893,
"formula_full": "Sm2 H24 N6 O30",
"formula_reduced": "SmH12(NO5)3",
"formula_anonymous": "AB3C12D15",
"energy": -373.48855476,
"energy_per_atom": -6.024008947741936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.87855476,
"band_gap": 3.3931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1626122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.490000Z",
"spacegroup": 2
},
{
"id": "mp-972184",
"created_at": "2022-09-04T14:40:55.262065Z",
"structure_string": "V1 Pt1 O3\n1.0\n3.813340 0.000000 0.000000\n0.000000 3.813340 0.000000\n0.000000 0.000000 3.813340\nV Pt O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"V",
"Pt",
"O"
],
"chemical_system": "O-Pt-V",
"density": 8.804705797753165,
"density_atomic": 0.09016820358831847,
"volume": 55.45191986776771,
"volume_molar": 6.678785337118755,
"formula_full": "V1 Pt1 O3",
"formula_reduced": "VPtO3",
"formula_anonymous": "ABC3",
"energy": -34.7803194,
"energy_per_atom": -6.95606388,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.0193194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9984346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.463000Z",
"spacegroup": 221
},
{
"id": "mp-1097820",
"created_at": "2022-09-04T14:43:08.763882Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n8.960518 0.000000 0.000000\n0.000000 3.213525 0.000000\n0.000000 1.457830 10.784493\nMg Mn O\n4 8 16\ndirect\n0.785099 0.043966 0.344438 Mg\n0.214901 0.956034 0.655562 Mg\n0.285099 0.956034 0.155562 Mg\n0.714901 0.043966 0.844438 Mg\n0.582628 0.514198 0.116687 Mn\n0.917372 0.514198 0.616687 Mn\n0.082628 0.485802 0.383313 Mn\n0.417372 0.485802 0.883313 Mn\n0.446079 0.830261 0.389247 Mn\n0.553921 0.169739 0.610753 Mn\n0.946079 0.169739 0.110753 Mn\n0.053921 0.830261 0.889247 Mn\n0.094980 0.776110 0.066616 O\n0.905020 0.223890 0.933384 O\n0.594980 0.223890 0.433384 O\n0.405020 0.776110 0.566616 O\n0.975990 0.939586 0.721588 O\n0.024010 0.060414 0.278412 O\n0.475990 0.060414 0.778412 O\n0.524010 0.939586 0.221588 O\n0.375688 0.513400 0.058109 O\n0.624312 0.486600 0.941891 O\n0.875688 0.486600 0.441891 O\n0.124312 0.513400 0.558109 O\n0.214625 0.503009 0.821148 O\n0.785375 0.496991 0.178852 O\n0.285375 0.503009 0.321148 O\n0.714625 0.496991 0.678852 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.238883782961434,
"density_atomic": 0.09016614435471178,
"volume": 310.5378432269275,
"volume_molar": 6.678937868640608,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -221.76516845,
"energy_per_atom": -7.9201845875000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.42916845,
"band_gap": 0.8437999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9975199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.608000Z",
"spacegroup": 14
},
{
"id": "mp-1201038",
"created_at": "2022-09-04T14:40:31.167918Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n5.182626 -0.000017 -0.490040\n0.000210 18.077672 0.001609\n-0.031131 0.000008 19.890393\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.999912 0.451476 0.750016 K\n0.000007 0.045776 0.250040 K\n0.499919 0.801180 0.250066 K\n0.999963 0.952286 0.750039 K\n0.499622 0.213789 0.750198 Na\n0.499785 0.288263 0.250094 Na\n0.499545 0.710676 0.750201 Na\n0.999955 0.559945 0.250063 Na\n0.250338 0.456732 0.499723 Al\n0.464595 0.369238 0.637169 Al\n0.749553 0.456749 0.000369 Al\n0.535364 0.369320 0.862907 Al\n0.754510 0.043174 0.499286 Al\n0.538543 0.131644 0.361557 Al\n0.245357 0.043201 0.000799 Al\n0.461391 0.131644 0.138505 Al\n0.750338 0.208053 0.498647 Al\n0.249567 0.208073 0.001426 Al\n0.254018 0.292410 0.499520 Al\n0.745902 0.292424 0.000559 Al\n0.252937 0.956373 0.502326 Al\n0.468259 0.868856 0.638949 Al\n0.746985 0.956406 0.997768 Al\n0.531672 0.868926 0.861157 Al\n0.752337 0.542214 0.497670 Al\n0.542685 0.627547 0.360348 Al\n0.247598 0.542229 0.002447 Al\n0.457217 0.627536 0.139743 Al\n0.753629 0.706334 0.498705 Al\n0.246250 0.706364 0.001403 Al\n0.259065 0.791042 0.501279 Al\n0.740823 0.791062 0.998833 Al\n0.461500 0.035525 0.638210 Si\n0.538351 0.035579 0.861867 Si\n0.542177 0.463854 0.359826 Si\n0.457665 0.463843 0.140257 Si\n0.983862 0.284293 0.638303 Si\n0.949898 0.122303 0.637480 Si\n0.016124 0.284354 0.861787 Si\n0.049950 0.122342 0.862597 Si\n0.020331 0.216653 0.359976 Si\n0.052898 0.378612 0.360588 Si\n0.979584 0.216649 0.140102 Si\n0.946903 0.378595 0.139502 Si\n0.460777 0.535130 0.636868 Si\n0.539070 0.535194 0.863223 Si\n0.547997 0.965014 0.363523 Si\n0.451901 0.965024 0.136565 Si\n0.987453 0.783539 0.638906 Si\n0.949517 0.621716 0.636845 Si\n0.012486 0.783604 0.861215 Si\n0.050335 0.621761 0.863263 Si\n0.023629 0.712656 0.361231 Si\n0.059636 0.876730 0.364246 Si\n0.976268 0.712658 0.138883 Si\n0.940264 0.876732 0.135858 Si\n0.363472 0.171288 0.554775 H\n0.636530 0.171287 0.945376 H\n0.637004 0.327445 0.439662 H\n0.362955 0.327421 0.060465 H\n0.874337 0.425598 0.566414 H\n0.125540 0.425642 0.933674 H\n0.127991 0.071644 0.431194 H\n0.871939 0.071663 0.068905 H\n0.367758 0.669893 0.554806 H\n0.632163 0.669909 0.945356 H\n0.649444 0.829755 0.449059 H\n0.350408 0.829791 0.051043 H\n0.880612 0.927974 0.571196 H\n0.119295 0.927988 0.928922 H\n0.128999 0.573244 0.431439 H\n0.870902 0.573226 0.068675 H\n0.463994 0.028902 0.555774 O\n0.377263 0.374476 0.549928 O\n0.455939 0.217154 0.548528 O\n0.408522 0.457017 0.671572 O\n0.249110 0.096894 0.661449 O\n0.746645 0.066513 0.670345 O\n0.535877 0.028938 0.944299 O\n0.622630 0.374508 0.950155 O\n0.544010 0.217163 0.951540 O\n0.591419 0.457099 0.828513 O\n0.750688 0.096970 0.838628 O\n0.253187 0.066558 0.829727 O\n0.539057 0.471431 0.442372 O\n0.628536 0.125374 0.448648 O\n0.546662 0.282269 0.449562 O\n0.590288 0.043205 0.327917 O\n0.747805 0.399647 0.338067 O\n0.250371 0.436671 0.327568 O\n0.460821 0.471440 0.057710 O\n0.371364 0.125386 0.051417 O\n0.453277 0.282265 0.050505 O\n0.409575 0.043209 0.172163 O\n0.252012 0.399627 0.162004 O\n0.749427 0.436644 0.172512 O\n0.969374 0.274827 0.555325 O\n0.895983 0.124309 0.555567 O\n0.953344 0.469342 0.548660 O\n0.900983 0.203691 0.670402 O\n0.789987 0.348298 0.658954 O\n0.272736 0.302252 0.672603 O\n0.030611 0.274866 0.944758 O\n0.103855 0.124334 0.944510 O\n0.046525 0.469380 0.951428 O\n0.098938 0.203740 0.829687 O\n0.210056 0.348330 0.841104 O\n0.727269 0.302332 0.827491 O\n0.033771 0.226103 0.442963 O\n0.111355 0.376307 0.442439 O\n0.049259 0.028346 0.449871 O\n0.106853 0.297154 0.328021 O\n0.212837 0.152088 0.339703 O\n0.730779 0.198657 0.326125 O\n0.966151 0.226111 0.057109 O\n0.888509 0.376308 0.057648 O\n0.950622 0.028374 0.050203 O\n0.892972 0.297123 0.172057 O\n0.787131 0.152051 0.160347 O\n0.269160 0.198658 0.173947 O\n0.462642 0.528360 0.554385 O\n0.380928 0.873925 0.551859 O\n0.460642 0.715835 0.549203 O\n0.412078 0.957053 0.672773 O\n0.249445 0.596731 0.660391 O\n0.746124 0.565750 0.669441 O\n0.537226 0.528398 0.945705 O\n0.618968 0.873965 0.948247 O\n0.539267 0.715861 0.950906 O\n0.587857 0.957115 0.827310 O\n0.750361 0.596825 0.839722 O\n0.253701 0.565807 0.830653 O\n0.543138 0.971108 0.445779 O\n0.625041 0.624481 0.447982 O\n0.555184 0.783406 0.451037 O\n0.611747 0.540828 0.325099 O\n0.766634 0.906084 0.340286 O\n0.268201 0.930577 0.330969 O\n0.456730 0.971125 0.054308 O\n0.374838 0.624494 0.052124 O\n0.444682 0.783438 0.049090 O\n0.388117 0.540806 0.174985 O\n0.233274 0.906084 0.159809 O\n0.731701 0.930585 0.169124 O\n0.974406 0.773569 0.555991 O\n0.894774 0.623366 0.555002 O\n0.958182 0.970742 0.551304 O\n0.901927 0.702926 0.670443 O\n0.794786 0.848088 0.659373 O\n0.276153 0.801356 0.673689 O\n0.025512 0.773613 0.944127 O\n0.105076 0.623396 0.945108 O\n0.041714 0.970767 0.948787 O\n0.098074 0.702987 0.829679 O\n0.205188 0.848138 0.840738 O\n0.723779 0.801417 0.826434 O\n0.042152 0.722050 0.444289 O\n0.112033 0.874401 0.445959 O\n0.049099 0.529722 0.449292 O\n0.096199 0.795057 0.330897 O\n0.215766 0.648677 0.338140 O\n0.737501 0.693832 0.326869 O\n0.957727 0.722067 0.055823 O\n0.887839 0.874427 0.054143 O\n0.950775 0.529716 0.050801 O\n0.903680 0.795051 0.169201 O\n0.784124 0.648665 0.161961 O\n0.262414 0.693826 0.173234 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7823694671022623,
"density_atomic": 0.09016496567026899,
"volume": 1863.2514164578265,
"volume_molar": 6.679025179272864,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1261.96551061,
"energy_per_atom": -7.511699467916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.01351061,
"band_gap": 4.7898000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.045000Z",
"spacegroup": 3
},
{
"id": "mp-1280622",
"created_at": "2022-09-04T14:45:40.530344Z",
"structure_string": "Mn2 V2 O8\n1.0\n0.005591 4.462264 4.462076\n3.591477 -4.305202 -0.152582\n3.589100 -0.154634 -4.303074\nMn V O\n2 2 8\ndirect\n0.999927 0.999969 0.499908 Mn\n0.000035 0.500010 0.000067 Mn\n0.463092 0.213028 0.213073 V\n0.536814 0.786948 0.786841 V\n0.211267 0.260591 0.260768 O\n0.810573 0.261027 0.261095 O\n0.788893 0.739445 0.739391 O\n0.189495 0.739007 0.739042 O\n0.679645 0.165034 0.694186 O\n0.679625 0.694145 0.165166 O\n0.320339 0.834861 0.305852 O\n0.320295 0.305936 0.834612 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 4.239039031994636,
"density_atomic": 0.09016429990024073,
"volume": 133.0903696172099,
"volume_molar": 6.679074496960544,
"formula_full": "Mn2 V2 O8",
"formula_reduced": "MnVO4",
"formula_anonymous": "ABC4",
"energy": -102.24205978,
"energy_per_atom": -8.520171648333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.01005978,
"band_gap": 1.1890999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.861000Z",
"spacegroup": 74
},
{
"id": "mp-774308",
"created_at": "2022-09-04T14:46:54.245551Z",
"structure_string": "Fe10 O14 F6\n1.0\n3.352605 3.262512 0.000000\n-3.352605 3.262512 0.000000\n0.000000 0.029157 15.209924\nFe O F\n10 14 6\ndirect\n0.003978 0.006129 0.200874 Fe\n0.982436 0.968690 0.405975 Fe\n0.031310 0.017564 0.594025 Fe\n0.993871 0.996022 0.799126 Fe\n0.989812 0.010188 0.000000 Fe\n0.479699 0.540531 0.293465 Fe\n0.459469 0.520301 0.706535 Fe\n0.505893 0.494107 0.500000 Fe\n0.523053 0.475004 0.901249 Fe\n0.524996 0.476947 0.098751 Fe\n0.803856 0.196144 0.500000 O\n0.815772 0.178612 0.897518 O\n0.821388 0.184228 0.102482 O\n0.307319 0.308352 0.197995 O\n0.317645 0.323550 0.600060 O\n0.301330 0.297928 0.803906 O\n0.319512 0.295610 0.999924 O\n0.702072 0.698670 0.196094 O\n0.676450 0.682355 0.399940 O\n0.691648 0.692681 0.802005 O\n0.704390 0.680488 0.000076 O\n0.173746 0.818162 0.298952 O\n0.181838 0.826254 0.701048 O\n0.202577 0.797423 0.500000 O\n0.786301 0.198100 0.303357 F\n0.801900 0.213699 0.696643 F\n0.288467 0.300328 0.396291 F\n0.699672 0.711533 0.603709 F\n0.208082 0.798485 0.098353 F\n0.201515 0.791918 0.901647 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.473782971765698,
"density_atomic": 0.09016328137972415,
"volume": 332.7296826482446,
"volume_molar": 6.679149946459528,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.29754663,
"energy_per_atom": -7.243251554333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.34754663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0021928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.067000Z",
"spacegroup": 5
},
{
"id": "mp-772559",
"created_at": "2022-09-04T14:48:24.600913Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n5.011755 0.000000 0.000000\n-0.333407 8.648422 0.000000\n-0.018838 -0.155988 13.306189\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.751889 0.912050 0.376575 Na\n0.252791 0.752977 0.999319 Na\n0.746191 0.916353 0.864043 Li\n0.229140 0.729734 0.761758 Li\n0.224238 0.733234 0.488983 Li\n0.223137 0.727648 0.267722 Li\n0.770878 0.267782 0.734949 Li\n0.774571 0.264197 0.512151 Li\n0.772773 0.264364 0.240080 Li\n0.770549 0.265566 0.013199 Li\n0.257675 0.089902 0.131848 Li\n0.258441 0.085070 0.626623 Li\n0.773857 0.646229 0.626654 Mn\n0.772510 0.643350 0.126238 Mn\n0.223154 0.353070 0.874514 Mn\n0.229000 0.351326 0.375486 Mn\n0.712253 0.583495 0.375524 P\n0.707445 0.591155 0.872656 P\n0.287241 0.409009 0.626047 P\n0.286512 0.406600 0.126310 P\n0.726959 0.960439 0.622603 C\n0.731172 0.960945 0.127749 C\n0.265978 0.046739 0.375674 C\n0.279476 0.042902 0.868387 C\n0.347283 0.900123 0.858688 O\n0.278312 0.896278 0.376427 O\n0.977925 0.921317 0.126057 O\n0.974547 0.921322 0.622462 O\n0.539485 0.855542 0.132772 O\n0.536092 0.853795 0.620296 O\n0.782621 0.686332 0.968991 O\n0.828067 0.689082 0.784878 O\n0.824880 0.673595 0.468682 O\n0.819420 0.675666 0.283689 O\n0.396958 0.579324 0.861708 O\n0.399055 0.584194 0.376466 O\n0.195751 0.578974 0.627203 O\n0.192436 0.575395 0.132914 O\n0.808291 0.423518 0.874561 O\n0.796325 0.412822 0.373095 O\n0.600519 0.415796 0.627155 O\n0.599297 0.414262 0.123835 O\n0.178227 0.311966 0.715772 O\n0.183151 0.315981 0.532594 O\n0.188372 0.306945 0.216543 O\n0.174462 0.316921 0.032816 O\n0.468088 0.150809 0.874810 O\n0.482190 0.134335 0.375598 O\n0.030592 0.078976 0.872004 O\n0.037050 0.111487 0.374879 O\n0.668614 0.105919 0.125220 O\n0.664161 0.105190 0.624790 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7497969043416863,
"density_atomic": 0.09016187830311483,
"volume": 576.7404248742625,
"volume_molar": 6.679253885721182,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.29353201,
"energy_per_atom": -7.313337154038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.38553201,
"band_gap": 3.2964,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.668000Z",
"spacegroup": 1
}
]
}