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=-energy_above_hull&page=167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=165",
"results": [
{
"id": "mp-807511",
"created_at": "2022-09-04T14:43:39.527915Z",
"structure_string": "Cr4 O3 F9\n1.0\n5.033023 0.000000 0.000000\n-2.478833 -4.691433 0.000000\n0.069560 2.941792 -8.318456\nCr O F\n4 3 9\ndirect\n0.255376 0.002365 0.750655 Cr\n0.489721 0.005815 0.501494 Cr\n0.730290 0.999979 0.243959 Cr\n0.031545 0.991356 0.006467 Cr\n0.178554 0.914880 0.912238 O\n0.311312 0.873771 0.183576 O\n0.320997 0.086860 0.589365 O\n0.175803 0.116186 0.315565 F\n0.251232 0.499426 0.621987 F\n0.254472 0.500391 0.878583 F\n0.680036 0.887900 0.433141 F\n0.687934 0.119482 0.819259 F\n0.760724 0.504040 0.122469 F\n0.736901 0.500974 0.374367 F\n0.818758 0.119189 0.061635 F\n0.816344 0.877389 0.685240 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.6096700006245652,
"density_atomic": 0.08145970358316305,
"volume": 196.41613332984247,
"volume_molar": 7.392785015295243,
"formula_full": "Cr4 O3 F9",
"formula_reduced": "Cr4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -66.6893474,
"energy_per_atom": -4.1680842125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.4743474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9995035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.588000Z",
"spacegroup": 1
},
{
"id": "mp-1214073",
"created_at": "2022-09-04T14:43:39.535777Z",
"structure_string": "Cs4 Mn2 H24 Se4 O28\n1.0\n13.427343 0.000000 0.000000\n0.000000 6.761027 0.000000\n0.000000 2.586053 9.299691\nCs Mn H Se O\n4 2 24 4 28\ndirect\n0.637456 0.855140 0.872744 Cs\n0.362544 0.144860 0.127256 Cs\n0.137456 0.144860 0.627256 Cs\n0.862544 0.855140 0.372744 Cs\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.891653 0.803089 0.788750 H\n0.108347 0.196911 0.211250 H\n0.391653 0.196911 0.711250 H\n0.608347 0.803089 0.288750 H\n0.138138 0.806865 0.979215 H\n0.861862 0.193135 0.020785 H\n0.638138 0.193135 0.520785 H\n0.361862 0.806865 0.479215 H\n0.361725 0.417324 0.734402 H\n0.638275 0.582676 0.265598 H\n0.861725 0.582676 0.765598 H\n0.138275 0.417324 0.234402 H\n0.181496 0.516339 0.847967 H\n0.818504 0.483661 0.152033 H\n0.681496 0.483661 0.652033 H\n0.318504 0.516339 0.347967 H\n0.099399 0.575717 0.725095 H\n0.900601 0.424283 0.274905 H\n0.599399 0.424283 0.774905 H\n0.400601 0.575717 0.225095 H\n0.432817 0.820023 0.607134 H\n0.567183 0.179977 0.392866 H\n0.932817 0.179977 0.892866 H\n0.067183 0.820023 0.107134 H\n0.349037 0.755906 0.897605 Se\n0.650963 0.244094 0.102395 Se\n0.849037 0.244094 0.602395 Se\n0.150963 0.755906 0.397605 Se\n0.310065 0.536258 0.863077 O\n0.689935 0.463742 0.136923 O\n0.810065 0.463742 0.636923 O\n0.189935 0.536258 0.363077 O\n0.080162 0.704455 0.545603 O\n0.919838 0.295545 0.454397 O\n0.580162 0.295545 0.954397 O\n0.419838 0.704455 0.045603 O\n0.383163 0.343605 0.662855 O\n0.616837 0.656395 0.337145 O\n0.883163 0.656395 0.837145 O\n0.116837 0.343605 0.162855 O\n0.109963 0.497386 0.826770 O\n0.890037 0.502614 0.173230 O\n0.609963 0.502614 0.673230 O\n0.390037 0.497386 0.326770 O\n0.417590 0.896684 0.760545 O\n0.582410 0.103316 0.239455 O\n0.917590 0.103316 0.739455 O\n0.082410 0.896684 0.260545 O\n0.431448 0.779439 0.515356 O\n0.568552 0.220561 0.484644 O\n0.931448 0.220561 0.984644 O\n0.068552 0.779439 0.015356 O\n0.250693 0.898862 0.917237 O\n0.749307 0.101138 0.082763 O\n0.750693 0.101138 0.582763 O\n0.249307 0.898862 0.417237 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-Mn-O-Se",
"density": 2.811677638615824,
"density_atomic": 0.07343792843477835,
"volume": 844.2503937875018,
"volume_molar": 8.200314045280265,
"formula_full": "Cs4 Mn2 H24 Se4 O28",
"formula_reduced": "Cs2MnH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -346.03768404,
"energy_per_atom": -5.581252968387097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.46568404,
"band_gap": 2.7753,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.4440073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.301000Z",
"spacegroup": 14
},
{
"id": "mp-1097249",
"created_at": "2022-09-04T14:43:39.543711Z",
"structure_string": "Y2 Tl1 Hg1\n1.0\n-6.046257 6.452415 9.424505\n6.046257 -6.452415 9.424505\n6.046257 6.452415 -9.424505\nY Tl Hg\n2 1 1\ndirect\n0.000000 0.258836 0.258836 Y\n0.000000 0.741164 0.741164 Y\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Tl",
"Hg"
],
"chemical_system": "Hg-Tl-Y",
"density": 0.6580062622054313,
"density_atomic": 0.0027197723574436316,
"volume": 1470.7113222371595,
"volume_molar": 221.4207649959473,
"formula_full": "Y2 Tl1 Hg1",
"formula_reduced": "Y2TlHg",
"formula_anonymous": "ABC2",
"energy": -8.32529673,
"energy_per_atom": -2.0813241825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.32529673,
"band_gap": 0.1208999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.9996708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.182000Z",
"spacegroup": 71
},
{
"id": "mp-754558",
"created_at": "2022-09-04T14:43:39.482083Z",
"structure_string": "Fe2 Ni2 P4 O16\n1.0\n5.844713 0.000000 0.000000\n0.000000 4.834962 0.000000\n0.000000 0.033420 9.921772\nFe Ni P O\n2 2 4 16\ndirect\n0.750000 0.033767 0.726952 Fe\n0.250000 0.966233 0.273048 Fe\n0.250000 0.543310 0.773888 Ni\n0.750000 0.456690 0.226112 Ni\n0.750000 0.585193 0.906478 P\n0.250000 0.082398 0.597815 P\n0.750000 0.917602 0.402185 P\n0.250000 0.414807 0.093522 P\n0.250000 0.338288 0.944328 O\n0.750000 0.273946 0.885539 O\n0.952463 0.735818 0.830343 O\n0.547537 0.735818 0.830343 O\n0.043571 0.224360 0.671486 O\n0.456429 0.224360 0.671486 O\n0.250000 0.766838 0.609263 O\n0.750000 0.842672 0.552647 O\n0.250000 0.157328 0.447353 O\n0.750000 0.233162 0.390737 O\n0.956429 0.775640 0.328514 O\n0.543571 0.775640 0.328514 O\n0.452463 0.264182 0.169657 O\n0.047537 0.264182 0.169657 O\n0.250000 0.726054 0.114461 O\n0.750000 0.661712 0.055672 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P",
"density": 3.606566704394186,
"density_atomic": 0.08559841901410009,
"volume": 280.379010225021,
"volume_molar": 7.035341107185648,
"formula_full": "Fe2 Ni2 P4 O16",
"formula_reduced": "FeNi(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -180.16538071,
"energy_per_atom": -7.506890862916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.57938071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.003768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.732000Z",
"spacegroup": 11
},
{
"id": "mp-6678",
"created_at": "2022-09-04T14:43:39.927241Z",
"structure_string": "K4 Hg4 Sb4 S12\n1.0\n4.580917 4.521672 0.000000\n-4.580917 4.521672 0.000000\n0.000000 4.501504 17.038276\nK Hg Sb S\n4 4 4 12\ndirect\n0.765457 0.591288 0.915559 K\n0.234543 0.408712 0.084441 K\n0.408712 0.234543 0.584441 K\n0.591288 0.765457 0.415559 K\n0.636632 0.363368 0.250000 Hg\n0.363368 0.636632 0.750000 Hg\n0.162771 0.837229 0.250000 Hg\n0.837229 0.162771 0.750000 Hg\n0.943301 0.710034 0.598993 Sb\n0.289966 0.056699 0.901007 Sb\n0.056699 0.289966 0.401007 Sb\n0.710034 0.943301 0.098993 Sb\n0.891911 0.322985 0.608183 S\n0.733422 0.323068 0.107080 S\n0.323068 0.733422 0.607080 S\n0.266578 0.676932 0.892920 S\n0.322985 0.891911 0.108183 S\n0.108089 0.677015 0.391817 S\n0.677015 0.108089 0.891817 S\n0.266859 0.210586 0.766930 S\n0.789414 0.733141 0.733070 S\n0.733141 0.789414 0.233070 S\n0.210586 0.266859 0.266930 S\n0.676932 0.266578 0.392920 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Hg",
"Sb",
"S"
],
"chemical_system": "Hg-K-S-Sb",
"density": 4.306545837113519,
"density_atomic": 0.034001973016257986,
"volume": 705.8413930428226,
"volume_molar": 17.711150929743177,
"formula_full": "K4 Hg4 Sb4 S12",
"formula_reduced": "KHgSbS3",
"formula_anonymous": "ABCD3",
"energy": -90.41670023,
"energy_per_atom": -3.7673625095833336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.38070023,
"band_gap": 1.8396,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.325000Z",
"spacegroup": 15
},
{
"id": "mp-1194028",
"created_at": "2022-09-04T14:43:39.946687Z",
"structure_string": "C4 N16 O8\n1.0\n0.000000 8.885728 12.815719\n2.019180 0.000000 12.815719\n2.019180 8.885728 0.000000\nC N O\n4 16 8\ndirect\n0.732700 0.003943 0.161505 C\n0.101852 0.161505 0.003943 C\n0.088495 0.148148 0.517300 C\n0.246057 0.517300 0.148148 C\n0.630422 0.051535 0.377478 N\n0.940565 0.377478 0.051535 N\n0.872522 0.309435 0.619578 N\n0.198465 0.619578 0.309435 N\n0.822847 0.018486 0.073164 N\n0.085504 0.073164 0.018486 N\n0.176836 0.164496 0.427153 N\n0.231514 0.427153 0.164496 N\n0.726582 0.965436 0.028996 N\n0.278986 0.028996 0.965436 N\n0.221004 0.971014 0.523418 N\n0.284564 0.523418 0.971014 N\n0.749213 0.835443 0.013469 N\n0.401875 0.013469 0.835443 N\n0.236531 0.848125 0.500787 N\n0.414557 0.500787 0.848125 N\n0.610272 0.916941 0.239038 O\n0.233749 0.239038 0.916941 O\n0.010962 0.016251 0.639728 O\n0.333059 0.639728 0.016251 O\n0.902835 0.654488 0.768079 O\n0.674598 0.768079 0.654488 O\n0.481921 0.575402 0.347165 O\n0.595512 0.347165 0.575402 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"C",
"N",
"O"
],
"chemical_system": "C-N-O",
"density": 1.4448597273869819,
"density_atomic": 0.06088593902264073,
"volume": 459.87629409128544,
"volume_molar": 9.890856340017418,
"formula_full": "C4 N16 O8",
"formula_reduced": "C(N2O)2",
"formula_anonymous": "AB2C4",
"energy": -185.58788539,
"energy_per_atom": -6.628138763928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.09188539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9961032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.473000Z",
"spacegroup": 43
},
{
"id": "mp-1186898",
"created_at": "2022-09-04T14:43:39.965821Z",
"structure_string": "Rb1 Yb1\n1.0\n2.129637 -3.688639 0.000000\n2.129637 3.688639 0.000000\n0.000000 0.000000 7.575161\nRb Yb\n1 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.666667 0.333333 0.000000 Yb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rb",
"Yb"
],
"chemical_system": "Rb-Yb",
"density": 3.606858862206193,
"density_atomic": 0.01680491789970396,
"volume": 119.0127801835457,
"volume_molar": 35.83558572521254,
"formula_full": "Rb1 Yb1",
"formula_reduced": "RbYb",
"formula_anonymous": "AB",
"energy": -2.07374185,
"energy_per_atom": -1.036870925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.07374185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0950279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.266000Z",
"spacegroup": 187
},
{
"id": "mp-867905",
"created_at": "2022-09-04T14:43:39.994303Z",
"structure_string": "Li1 La2 Ru1\n1.0\n0.000000 3.646697 3.646697\n3.646697 0.000000 3.646697\n3.646697 3.646697 0.000000\nLi La Ru\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"La",
"Ru"
],
"chemical_system": "La-Li-Ru",
"density": 6.605519560240147,
"density_atomic": 0.04124116798380763,
"volume": 96.9904635477469,
"volume_molar": 14.60225559655452,
"formula_full": "Li1 La2 Ru1",
"formula_reduced": "LiLa2Ru",
"formula_anonymous": "ABC2",
"energy": -21.54518518,
"energy_per_atom": -5.386296295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.54518518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.360000Z",
"spacegroup": 225
},
{
"id": "mp-781789",
"created_at": "2022-09-04T14:43:40.011014Z",
"structure_string": "Li8 Nb2 In6 P12 O48\n1.0\n9.013648 0.000000 0.000000\n0.000000 8.750897 0.000000\n0.000000 8.673116 12.493920\nLi Nb In P O\n8 2 6 12 48\ndirect\n0.046074 0.968144 0.824498 Li\n0.970150 0.593372 0.174287 Li\n0.467690 0.402601 0.327373 Li\n0.536635 0.035746 0.672008 Li\n0.953926 0.968144 0.324498 Li\n0.029850 0.593372 0.674287 Li\n0.532310 0.402601 0.827373 Li\n0.463365 0.035746 0.172008 Li\n0.710053 0.858122 0.890199 Nb\n0.289947 0.858122 0.390199 Nb\n0.290432 0.634217 0.112708 In\n0.793137 0.364062 0.388346 In\n0.209024 0.138832 0.609497 In\n0.709568 0.634217 0.612708 In\n0.206863 0.364062 0.888346 In\n0.790976 0.138832 0.109497 In\n0.502930 0.454351 0.500734 P\n0.641127 0.743693 0.150250 P\n0.360223 0.046261 0.851024 P\n0.859675 0.953528 0.653390 P\n0.140726 0.252369 0.350601 P\n0.995570 0.544328 0.998130 P\n0.497070 0.454351 0.000734 P\n0.358873 0.743693 0.650250 P\n0.639777 0.046261 0.351024 P\n0.140325 0.953528 0.153390 P\n0.859274 0.252369 0.850601 P\n0.004430 0.544328 0.498130 P\n0.919764 0.544171 0.411887 O\n0.125240 0.399392 0.555403 O\n0.128538 0.789377 0.142240 O\n0.834568 0.094257 0.830726 O\n0.596657 0.485580 0.407275 O\n0.663743 0.829436 0.026018 O\n0.245623 0.095752 0.763499 O\n0.485399 0.657150 0.184787 O\n0.518718 0.010098 0.818619 O\n0.425631 0.264173 0.553183 O\n0.307505 0.866936 0.952788 O\n0.763182 0.597097 0.211436 O\n0.260268 0.402492 0.286724 O\n0.798827 0.132284 0.553896 O\n0.912979 0.743883 0.936041 O\n0.009370 0.980642 0.692330 O\n0.982455 0.332187 0.310904 O\n0.739882 0.899661 0.744430 O\n0.151870 0.156266 0.470878 O\n0.090307 0.541197 0.083042 O\n0.352429 0.902153 0.665997 O\n0.621158 0.208614 0.363901 O\n0.416684 0.458091 0.086914 O\n0.615924 0.619485 0.944036 O\n0.874760 0.399392 0.055403 O\n0.080236 0.544171 0.911887 O\n0.871462 0.789377 0.642240 O\n0.165432 0.094257 0.330726 O\n0.403343 0.485580 0.907275 O\n0.336257 0.829436 0.526018 O\n0.754377 0.095752 0.263499 O\n0.514601 0.657150 0.684787 O\n0.481282 0.010098 0.318619 O\n0.574369 0.264173 0.053183 O\n0.692495 0.866936 0.452788 O\n0.236818 0.597097 0.711436 O\n0.739732 0.402492 0.786724 O\n0.201173 0.132284 0.053896 O\n0.087021 0.743883 0.436041 O\n0.990630 0.980642 0.192330 O\n0.017545 0.332187 0.810904 O\n0.260118 0.899661 0.244430 O\n0.848130 0.156266 0.970878 O\n0.909693 0.541197 0.583042 O\n0.647571 0.902153 0.165997 O\n0.378842 0.208614 0.863901 O\n0.384076 0.619485 0.444036 O\n0.583316 0.458091 0.586914 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Nb",
"In",
"P",
"O"
],
"chemical_system": "In-Li-Nb-O-P",
"density": 3.4877684593625955,
"density_atomic": 0.07711905609151809,
"volume": 985.4892402963271,
"volume_molar": 7.808888055960455,
"formula_full": "Li8 Nb2 In6 P12 O48",
"formula_reduced": "Li4NbIn3(PO4)6",
"formula_anonymous": "AB3C4D6E24",
"energy": -556.07629302,
"energy_per_atom": -7.316793329210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.10029302,
"band_gap": 2.693,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.154000Z",
"spacegroup": 7
},
{
"id": "mp-1209757",
"created_at": "2022-09-04T14:43:40.015746Z",
"structure_string": "Rh2 F12\n1.0\n-2.582929 -4.473765 1.995766\n-2.814965 4.607731 -0.997883\n2.069056 3.583710 -15.586975\nRh F\n2 12\ndirect\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.024984 0.728712 0.768683 F\n0.975016 0.271288 0.231317 F\n0.851833 0.085994 0.061231 F\n0.203728 0.728712 0.731317 F\n0.148167 0.914006 0.938769 F\n0.796272 0.271288 0.268683 F\n0.892668 0.186942 0.618799 F\n0.734162 0.085994 0.438769 F\n0.107332 0.813058 0.381201 F\n0.265838 0.914006 0.561231 F\n0.794274 0.186942 0.881201 F\n0.205726 0.813058 0.118799 F\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Rh",
"F"
],
"chemical_system": "F-Rh",
"density": 2.102278795075569,
"density_atomic": 0.04085901297841643,
"volume": 342.64165919513107,
"volume_molar": 14.738830727950196,
"formula_full": "Rh2 F12",
"formula_reduced": "RhF6",
"formula_anonymous": "AB6",
"energy": -54.63445492,
"energy_per_atom": -3.9024610657142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.09045492,
"band_gap": 0.7408999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9949074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.503000Z",
"spacegroup": 15
},
{
"id": "mp-560605",
"created_at": "2022-09-04T14:43:40.022405Z",
"structure_string": "Li1 La4 Au1 O8\n1.0\n2.893788 -6.263475 0.000000\n2.893788 6.263475 0.000000\n0.000000 0.000000 5.787969\nLi La Au O\n1 4 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.650317 0.349683 0.500000 La\n0.149644 0.850356 0.000000 La\n0.850356 0.149644 0.000000 La\n0.349683 0.650317 0.500000 La\n0.000000 0.000000 0.500000 Au\n0.000000 0.500000 0.249214 O\n0.500000 0.000000 0.750786 O\n0.000000 0.500000 0.750786 O\n0.249065 0.249065 0.749050 O\n0.500000 0.000000 0.249214 O\n0.249065 0.249065 0.250950 O\n0.750935 0.750935 0.250950 O\n0.750935 0.750935 0.749050 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"La",
"Au",
"O"
],
"chemical_system": "Au-La-Li-O",
"density": 7.024109433949402,
"density_atomic": 0.06672518459293783,
"volume": 209.8158301907756,
"volume_molar": 9.025289022036489,
"formula_full": "Li1 La4 Au1 O8",
"formula_reduced": "LiLa4AuO8",
"formula_anonymous": "ABC4D8",
"energy": -108.64132166,
"energy_per_atom": -7.760094404285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.14532166,
"band_gap": 1.6583000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003575,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.676000Z",
"spacegroup": 65
},
{
"id": "mp-23218",
"created_at": "2022-09-04T14:43:40.588667Z",
"structure_string": "As2 I6\n1.0\n7.770581 -3.712400 0.000000\n7.770581 3.712400 0.000000\n5.996979 0.000000 6.180621\nAs I\n2 6\ndirect\n0.180251 0.180251 0.180251 As\n0.819749 0.819749 0.819749 As\n0.057891 0.433588 0.778052 I\n0.433588 0.778052 0.057891 I\n0.778052 0.057891 0.433588 I\n0.942109 0.566412 0.221948 I\n0.566412 0.221948 0.942109 I\n0.221948 0.942109 0.566412 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"As",
"I"
],
"chemical_system": "As-I",
"density": 4.243515720191169,
"density_atomic": 0.022434666724223208,
"volume": 356.5909892194753,
"volume_molar": 26.843014135341534,
"formula_full": "As2 I6",
"formula_reduced": "AsI3",
"formula_anonymous": "AB3",
"energy": -22.31287887,
"energy_per_atom": -2.78910985875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.03887887,
"band_gap": 2.2375000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.111000Z",
"spacegroup": 148
}
]
}