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=-volume_molar&page=10157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10155",
"results": [
{
"id": "mp-23858",
"created_at": "2022-09-04T14:42:39.407103Z",
"structure_string": "H16 Pt2 N4 Cl4 O4\n1.0\n6.971085 0.000000 0.000000\n0.000000 6.238915 0.000000\n0.000000 2.247264 7.863469\nH Pt N Cl O\n16 2 4 4 4\ndirect\n0.736228 0.336918 0.437677 H\n0.236228 0.663082 0.062323 H\n0.263772 0.663082 0.562323 H\n0.763772 0.336918 0.937677 H\n0.839549 0.131968 0.370070 H\n0.339549 0.868032 0.129930 H\n0.160451 0.868032 0.629930 H\n0.660451 0.131968 0.870070 H\n0.838808 0.117966 0.579732 H\n0.338808 0.882034 0.920268 H\n0.161192 0.882034 0.420268 H\n0.661192 0.117966 0.079732 H\n0.611071 0.818785 0.280873 H\n0.111071 0.181215 0.219127 H\n0.888929 0.818785 0.780873 H\n0.388929 0.181215 0.719127 H\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.759571 0.168309 0.467177 N\n0.259571 0.831691 0.032823 N\n0.240429 0.831691 0.532823 N\n0.740429 0.168309 0.967177 N\n0.661005 0.664116 0.618558 Cl\n0.161005 0.335884 0.881442 Cl\n0.338995 0.335884 0.381442 Cl\n0.838995 0.664116 0.118558 Cl\n0.525039 0.947644 0.264791 O\n0.025039 0.052356 0.235209 O\n0.474961 0.052356 0.735209 O\n0.974961 0.947644 0.764791 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"H",
"Pt",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Pt",
"density": 3.244048810974207,
"density_atomic": 0.0877197991704233,
"volume": 341.9980470055063,
"volume_molar": 6.865201262374185,
"formula_full": "H16 Pt2 N4 Cl4 O4",
"formula_reduced": "H8PtN2(ClO)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -152.15613689,
"energy_per_atom": -5.071871229666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.50813689,
"band_gap": 1.7313,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.393000Z",
"spacegroup": 14
},
{
"id": "mp-43114",
"created_at": "2022-09-04T14:41:23.453164Z",
"structure_string": "Ca6 Ti2 Al4 Si6 O26 F4\n1.0\n5.422948 0.000000 0.000000\n1.790454 6.847985 0.000000\n0.720651 1.411526 14.734466\nCa Ti Al Si O F\n6 2 4 6 26 4\ndirect\n0.613411 0.474160 0.774988 Ca\n0.281414 0.802640 0.446098 Ca\n0.940547 0.140933 0.112319 Ca\n0.718586 0.197360 0.553902 Ca\n0.386589 0.525840 0.225012 Ca\n0.059453 0.859067 0.887681 Ca\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.166477 0.331997 0.664294 Al\n0.166704 0.832679 0.665061 Al\n0.833523 0.668003 0.335706 Al\n0.833296 0.167321 0.334939 Al\n0.588216 0.976879 0.766910 Si\n0.252057 0.312604 0.438668 Si\n0.922099 0.644944 0.110677 Si\n0.747943 0.687396 0.561332 Si\n0.411784 0.023121 0.233090 Si\n0.077901 0.355056 0.889323 Si\n0.456889 0.814870 0.586271 O\n0.503612 0.184613 0.699864 O\n0.121094 0.150788 0.256623 O\n0.283320 0.361394 0.543331 O\n0.377648 0.842923 0.764393 O\n0.170809 0.520437 0.371220 O\n0.957840 0.821207 0.565056 O\n0.046711 0.301879 0.785803 O\n0.796198 0.496055 0.914342 O\n0.953289 0.698121 0.214197 O\n0.042160 0.178793 0.434944 O\n0.853098 0.845590 0.039733 O\n0.829191 0.479563 0.628780 O\n0.622352 0.157077 0.235607 O\n0.716680 0.638606 0.456669 O\n0.596735 0.226928 0.021977 O\n0.878906 0.849212 0.743377 O\n0.619071 0.030804 0.871065 O\n0.712613 0.512393 0.107543 O\n0.496388 0.815387 0.300136 O\n0.287387 0.487607 0.892457 O\n0.380929 0.969196 0.128935 O\n0.543111 0.185130 0.413729 O\n0.403265 0.773072 0.978023 O\n0.146902 0.154410 0.960267 O\n0.203802 0.503945 0.085658 O\n0.255328 0.559650 0.687710 F\n0.921803 0.894954 0.359244 F\n0.078197 0.105046 0.640756 F\n0.744672 0.440350 0.312290 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.3521931233289686,
"density_atomic": 0.08772201439106406,
"volume": 547.1830569920154,
"volume_molar": 6.865027897277123,
"formula_full": "Ca6 Ti2 Al4 Si6 O26 F4",
"formula_reduced": "Ca3TiAl2Si3O13F2",
"formula_anonymous": "AB2C2D3E3F13",
"energy": -380.6720721,
"energy_per_atom": -7.93066816875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.9620721,
"band_gap": 3.0993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.798000Z",
"spacegroup": 2
},
{
"id": "mp-1080573",
"created_at": "2022-09-04T14:46:27.636213Z",
"structure_string": "V6 P2 C2\n1.0\n1.555148 -4.855620 0.000000\n1.555148 4.855620 0.000000\n0.000000 0.000000 7.548200\nV P C\n6 2 2\ndirect\n0.634327 0.365673 0.445304 V\n0.365673 0.634327 0.554696 V\n0.634327 0.365673 0.054696 V\n0.365673 0.634327 0.945304 V\n0.935852 0.064148 0.250000 V\n0.064148 0.935852 0.750000 V\n0.252408 0.747592 0.250000 P\n0.747592 0.252408 0.750000 P\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"V",
"P",
"C"
],
"chemical_system": "C-P-V",
"density": 5.704555976123033,
"density_atomic": 0.08772233589947732,
"volume": 113.99605240174165,
"volume_molar": 6.865002736476242,
"formula_full": "V6 P2 C2",
"formula_reduced": "V3PC",
"formula_anonymous": "ABC3",
"energy": -90.81261443,
"energy_per_atom": -9.081261442999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.81261443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.967000Z",
"spacegroup": 63
},
{
"id": "mp-1099605",
"created_at": "2022-09-04T14:44:58.121260Z",
"structure_string": "Sr4 Ca4 Fe2 Co6 O24\n1.0\n7.821434 0.000000 0.000000\n0.000000 7.590935 0.000000\n0.000000 0.000506 7.680095\nSr Ca Fe Co O\n4 4 2 6 24\ndirect\n0.500000 0.251003 0.253450 Sr\n0.000000 0.250358 0.253719 Sr\n0.000000 0.250468 0.746682 Sr\n0.500000 0.748562 0.746645 Sr\n0.500000 0.755217 0.259540 Ca\n0.000000 0.753467 0.259452 Ca\n0.500000 0.245895 0.740427 Ca\n0.000000 0.753532 0.739216 Ca\n0.249804 0.997813 0.999926 Fe\n0.750196 0.997813 0.999926 Fe\n0.249976 0.500512 0.999961 Co\n0.750024 0.500512 0.999961 Co\n0.250114 0.998768 0.500154 Co\n0.749886 0.998768 0.500154 Co\n0.249866 0.501699 0.499891 Co\n0.750134 0.501699 0.499891 Co\n0.249899 0.993382 0.247332 O\n0.750101 0.993382 0.247332 O\n0.249759 0.503979 0.265272 O\n0.750241 0.503979 0.265272 O\n0.249680 0.998204 0.752722 O\n0.750320 0.998204 0.752722 O\n0.249387 0.500409 0.734816 O\n0.750613 0.500409 0.734816 O\n0.251196 0.262948 0.998360 O\n0.748804 0.262948 0.998360 O\n0.249189 0.736991 0.001210 O\n0.750811 0.736991 0.001210 O\n0.248756 0.237170 0.501461 O\n0.751244 0.237170 0.501461 O\n0.252739 0.761888 0.498707 O\n0.747261 0.761888 0.498707 O\n0.500000 0.997463 0.000605 O\n0.000000 0.994393 0.000303 O\n0.500000 0.501882 0.000462 O\n0.000000 0.503538 0.000130 O\n0.500000 0.000405 0.499234 O\n0.000000 0.988879 0.499719 O\n0.500000 0.496621 0.500877 O\n0.000000 0.520791 0.499915 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.952917311687273,
"density_atomic": 0.08772264977528767,
"volume": 455.98257807379173,
"volume_molar": 6.864978173170159,
"formula_full": "Sr4 Ca4 Fe2 Co6 O24",
"formula_reduced": "Sr2Ca2Fe(CoO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -273.87274366,
"energy_per_atom": -6.846818591500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.04474366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.7212059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.215000Z",
"spacegroup": 6
},
{
"id": "mp-755241",
"created_at": "2022-09-04T14:41:55.274690Z",
"structure_string": "Mn8 O8 F8\n1.0\n3.277348 -3.290964 0.000000\n3.277348 3.290964 0.000000\n0.000000 0.000000 12.683020\nMn O F\n8 8 8\ndirect\n0.971341 0.971341 0.000000 Mn\n0.038749 0.021321 0.250000 Mn\n0.971341 0.971341 0.500000 Mn\n0.021321 0.038749 0.750000 Mn\n0.524670 0.472987 0.624577 Mn\n0.472987 0.524670 0.124577 Mn\n0.472987 0.524670 0.375423 Mn\n0.524670 0.472987 0.875423 Mn\n0.817769 0.180015 0.622482 O\n0.817769 0.180015 0.877518 O\n0.302496 0.333940 0.250000 O\n0.333940 0.302496 0.750000 O\n0.675085 0.675085 0.000000 O\n0.675085 0.675085 0.500000 O\n0.180015 0.817769 0.122482 O\n0.180015 0.817769 0.377518 O\n0.784590 0.222754 0.131384 F\n0.784590 0.222754 0.368616 F\n0.275596 0.275596 0.000000 F\n0.275596 0.275596 0.500000 F\n0.712282 0.741598 0.250000 F\n0.741598 0.712282 0.750000 F\n0.222754 0.784590 0.631384 F\n0.222754 0.784590 0.868616 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.366903109711907,
"density_atomic": 0.0877228794103536,
"volume": 273.5888306599221,
"volume_molar": 6.86496020249106,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -184.3834559,
"energy_per_atom": -7.682643995833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.8474559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.570000Z",
"spacegroup": 40
},
{
"id": "mp-1247648",
"created_at": "2022-09-04T14:42:23.872384Z",
"structure_string": "Ca8 Mn6 Cr2 O23\n1.0\n7.662727 0.000000 0.000000\n0.000000 7.590597 0.000000\n0.000000 0.000000 7.643487\nCa Mn Cr O\n8 6 2 23\ndirect\n0.254810 0.260171 0.251515 Ca\n0.261526 0.263051 0.741049 Ca\n0.254810 0.739829 0.251515 Ca\n0.261526 0.736949 0.741049 Ca\n0.745190 0.260171 0.251515 Ca\n0.738474 0.263051 0.741049 Ca\n0.745190 0.739829 0.251515 Ca\n0.738474 0.736949 0.741049 Ca\n0.000000 0.000000 0.504226 Mn\n0.000000 0.500000 0.002674 Mn\n0.000000 0.500000 0.496082 Mn\n0.500000 0.000000 0.495658 Mn\n0.500000 0.500000 0.998739 Mn\n0.500000 0.500000 0.497362 Mn\n0.000000 0.000000 0.992933 Cr\n0.500000 0.000000 0.004862 Cr\n0.000000 0.000000 0.759358 O\n0.000000 0.500000 0.250821 O\n0.000000 0.500000 0.750684 O\n0.500000 0.000000 0.247811 O\n0.500000 0.000000 0.750190 O\n0.500000 0.500000 0.248484 O\n0.500000 0.500000 0.749306 O\n0.241248 0.000000 0.030984 O\n0.247672 0.000000 0.474081 O\n0.249107 0.500000 0.993951 O\n0.249292 0.500000 0.506177 O\n0.758752 0.000000 0.030984 O\n0.752328 0.000000 0.474081 O\n0.750893 0.500000 0.993951 O\n0.750708 0.500000 0.506177 O\n0.000000 0.239438 0.038249 O\n0.000000 0.247221 0.472472 O\n0.000000 0.760562 0.038249 O\n0.000000 0.752779 0.472472 O\n0.500000 0.248068 0.993981 O\n0.500000 0.249035 0.505384 O\n0.500000 0.751932 0.993981 O\n0.500000 0.750965 0.505384 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.191605601701509,
"density_atomic": 0.08772306313374904,
"volume": 444.58091870934476,
"volume_molar": 6.86494582481485,
"formula_full": "Ca8 Mn6 Cr2 O23",
"formula_reduced": "Ca8Mn6Cr2O23",
"formula_anonymous": "A2B6C8D23",
"energy": -300.22818237,
"energy_per_atom": -7.6981585223076925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.42118237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9998617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.268000Z",
"spacegroup": 25
},
{
"id": "mp-772624",
"created_at": "2022-09-04T14:45:05.353983Z",
"structure_string": "Al8 C4 O4\n1.0\n5.119482 0.000000 0.000000\n0.000000 5.640625 0.000000\n0.000000 0.000000 6.316146\nAl C O\n8 4 4\ndirect\n0.104290 0.419446 0.882426 Al\n0.598291 0.077953 0.865936 Al\n0.104290 0.919446 0.617574 Al\n0.598291 0.577953 0.634064 Al\n0.098291 0.422047 0.365936 Al\n0.604290 0.080554 0.382426 Al\n0.098291 0.922047 0.134064 Al\n0.604290 0.580554 0.117574 Al\n0.482752 0.399626 0.876430 C\n0.482752 0.899626 0.623570 C\n0.982752 0.100374 0.376430 C\n0.982752 0.600374 0.123570 C\n0.980665 0.079397 0.876084 O\n0.980665 0.579397 0.623916 O\n0.480665 0.420603 0.376084 O\n0.480665 0.920603 0.123916 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Al",
"C",
"O"
],
"chemical_system": "Al-C-O",
"density": 2.9852138537327293,
"density_atomic": 0.08772322189357885,
"volume": 182.39184168828578,
"volume_molar": 6.864933400765581,
"formula_full": "Al8 C4 O4",
"formula_reduced": "Al2CO",
"formula_anonymous": "ABC2",
"energy": -109.44076308,
"energy_per_atom": -6.8400476925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.69276308,
"band_gap": 2.662799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.648000Z",
"spacegroup": 33
},
{
"id": "mp-754527",
"created_at": "2022-09-04T14:41:33.084320Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.099773 0.000000 0.000000\n0.000000 4.721779 0.000000\n0.000000 0.006319 14.018967\nFe O F\n6 6 6\ndirect\n0.000000 0.985953 0.992201 Fe\n0.500000 0.488009 0.849212 Fe\n0.000000 0.979784 0.652322 Fe\n0.500000 0.544739 0.493790 Fe\n0.000000 0.981345 0.328213 Fe\n0.500000 0.487944 0.185712 Fe\n0.500000 0.800596 0.936602 O\n0.000000 0.295503 0.897540 O\n0.500000 0.804523 0.595532 O\n0.000000 0.703603 0.435739 O\n0.500000 0.810627 0.269159 O\n0.000000 0.298910 0.234680 O\n0.000000 0.698455 0.765359 F\n0.500000 0.195005 0.725665 F\n0.000000 0.320401 0.564824 F\n0.500000 0.217921 0.405544 F\n0.000000 0.693145 0.101414 F\n0.500000 0.193538 0.066491 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.411022916450114,
"density_atomic": 0.08772450861895527,
"volume": 205.18781220178428,
"volume_molar": 6.864832707308837,
"formula_full": "Fe6 O6 F6",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -128.49330014,
"energy_per_atom": -7.138516674444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.06330014,
"band_gap": 0.6481000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0057734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.945000Z",
"spacegroup": 6
},
{
"id": "mp-1046082",
"created_at": "2022-09-04T14:43:59.669799Z",
"structure_string": "Co10 O14\n1.0\n1.475099 -4.922777 0.000000\n1.475099 4.922777 0.000000\n0.000000 0.000000 18.837479\nCo O\n10 14\ndirect\n0.734584 0.265416 0.574975 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.265416 0.734584 0.425025 Co\n0.265416 0.734584 0.074975 Co\n0.734584 0.265416 0.925025 Co\n0.519449 0.480551 0.159379 Co\n0.480551 0.519449 0.840621 Co\n0.480551 0.519449 0.659379 Co\n0.519449 0.480551 0.340621 Co\n0.356941 0.643059 0.978569 O\n0.643059 0.356941 0.021431 O\n0.643059 0.356941 0.478569 O\n0.356941 0.643059 0.521431 O\n0.847006 0.152994 0.850224 O\n0.152994 0.847006 0.149776 O\n0.152994 0.847006 0.350224 O\n0.847006 0.152994 0.649776 O\n0.096484 0.903516 0.900939 O\n0.903516 0.096484 0.099061 O\n0.903516 0.096484 0.400939 O\n0.096484 0.903516 0.599061 O\n0.537858 0.462142 0.750000 O\n0.462142 0.537858 0.250000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.936604523060536,
"density_atomic": 0.08772575880660599,
"volume": 273.5798507358449,
"volume_molar": 6.864734875962699,
"formula_full": "Co10 O14",
"formula_reduced": "Co5O7",
"formula_anonymous": "A5B7",
"energy": -161.28628393,
"energy_per_atom": -6.720261830416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.28828393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8473579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.633000Z",
"spacegroup": 63
},
{
"id": "mp-757363",
"created_at": "2022-09-04T14:47:04.192552Z",
"structure_string": "Li6 Fe3 Co1 P6 O24\n1.0\n8.515011 0.000000 0.000000\n4.087267 7.525134 0.000000\n4.094102 2.450215 7.115848\nLi Fe Co P O\n6 3 1 6 24\ndirect\n0.025724 0.005115 0.992742 Li\n0.751192 0.155008 0.347682 Li\n0.475041 0.503947 0.492860 Li\n0.226191 0.848637 0.655572 Li\n0.659124 0.226011 0.847672 Li\n0.846002 0.659395 0.225568 Li\n0.146469 0.144113 0.136095 Fe\n0.352466 0.364257 0.354480 Fe\n0.646455 0.646269 0.647734 Fe\n0.857122 0.855831 0.855927 Co\n0.047178 0.749289 0.459486 P\n0.459486 0.047446 0.746989 P\n0.748289 0.461694 0.045749 P\n0.244814 0.545771 0.956194 P\n0.548049 0.961244 0.245626 P\n0.954209 0.244263 0.541515 P\n0.125466 0.291352 0.497561 O\n0.299614 0.512809 0.117331 O\n0.040097 0.922088 0.276715 O\n0.533392 0.118783 0.295452 O\n0.240866 0.594599 0.431509 O\n0.021900 0.799338 0.624152 O\n0.268310 0.063498 0.907389 O\n0.454652 0.232980 0.577854 O\n0.593519 0.433739 0.241945 O\n0.196375 0.381300 0.988787 O\n0.074576 0.736857 0.946340 O\n0.372258 0.003247 0.207972 O\n0.623740 0.017890 0.801923 O\n0.906995 0.267067 0.064207 O\n0.801716 0.624126 0.018738 O\n0.398621 0.581274 0.758777 O\n0.580885 0.763148 0.398598 O\n0.735169 0.947150 0.071678 O\n0.967197 0.202132 0.380389 O\n0.759991 0.399545 0.584294 O\n0.493828 0.887281 0.687141 O\n0.949110 0.073260 0.731857 O\n0.684053 0.496083 0.889439 O\n0.889857 0.681160 0.499061 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-O-P",
"density": 3.0516669406016828,
"density_atomic": 0.08772712109587263,
"volume": 455.9593373215334,
"volume_molar": 6.864628275466489,
"formula_full": "Li6 Fe3 Co1 P6 O24",
"formula_reduced": "Li6Fe3Co(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -291.99833327,
"energy_per_atom": -7.29995833175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.10433327,
"band_gap": 1.7217999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.997042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.389000Z",
"spacegroup": 1
},
{
"id": "mp-758824",
"created_at": "2022-09-04T14:40:13.232054Z",
"structure_string": "Li8 Mn8 P8 H16 O40\n1.0\n5.138600 0.000000 0.000000\n0.000000 10.430328 0.000000\n0.000000 0.000000 17.014208\nLi Mn P H O\n8 8 8 16 40\ndirect\n0.469849 0.176450 0.496168 Li\n0.530151 0.176450 0.996168 Li\n0.909793 0.396245 0.247804 Li\n0.090207 0.396245 0.747804 Li\n0.469849 0.676450 0.003832 Li\n0.530151 0.676450 0.503832 Li\n0.090207 0.896245 0.752196 Li\n0.909793 0.896245 0.252196 Li\n0.541389 0.149375 0.189936 Mn\n0.458611 0.149375 0.689936 Mn\n0.110386 0.420514 0.942164 Mn\n0.889614 0.420514 0.442164 Mn\n0.458611 0.649375 0.810064 Mn\n0.541389 0.649375 0.310064 Mn\n0.110386 0.920514 0.557836 Mn\n0.889614 0.920514 0.057836 Mn\n0.013095 0.226713 0.091842 P\n0.986905 0.226713 0.591842 P\n0.411428 0.345907 0.341424 P\n0.588572 0.345907 0.841424 P\n0.986905 0.726713 0.908158 P\n0.013095 0.726713 0.408158 P\n0.588572 0.845907 0.658576 P\n0.411428 0.845907 0.158576 P\n0.091157 0.005537 0.370748 H\n0.908843 0.005537 0.870748 H\n0.636342 0.050262 0.381541 H\n0.363658 0.050262 0.881541 H\n0.132225 0.108051 0.305802 H\n0.867775 0.108051 0.805802 H\n0.611182 0.448467 0.053281 H\n0.388818 0.448467 0.553281 H\n0.091157 0.505537 0.129252 H\n0.908843 0.505537 0.629252 H\n0.363658 0.550262 0.618459 H\n0.636342 0.550262 0.118459 H\n0.867775 0.608051 0.694198 H\n0.132225 0.608051 0.194198 H\n0.611182 0.948467 0.446719 H\n0.388818 0.948467 0.946719 H\n0.528447 0.026784 0.426906 O\n0.471553 0.026784 0.926906 O\n0.013016 0.038379 0.322364 O\n0.986984 0.038379 0.822364 O\n0.856470 0.118753 0.049120 O\n0.143530 0.118753 0.549120 O\n0.692871 0.192243 0.593737 O\n0.307129 0.192243 0.093737 O\n0.574005 0.217188 0.796587 O\n0.425995 0.217188 0.296587 O\n0.902274 0.241620 0.176617 O\n0.097726 0.241620 0.676617 O\n0.473780 0.329581 0.925945 O\n0.526220 0.329581 0.425945 O\n0.970087 0.353999 0.046669 O\n0.029913 0.353999 0.546669 O\n0.122256 0.388121 0.345580 O\n0.877744 0.388121 0.845580 O\n0.574966 0.450222 0.297665 O\n0.425034 0.450222 0.797665 O\n0.528447 0.526784 0.073094 O\n0.471553 0.526784 0.573094 O\n0.013016 0.538379 0.177636 O\n0.986984 0.538379 0.677636 O\n0.143530 0.618753 0.950880 O\n0.856470 0.618753 0.450880 O\n0.692871 0.692243 0.906263 O\n0.307129 0.692243 0.406263 O\n0.574005 0.717188 0.703413 O\n0.425995 0.717188 0.203413 O\n0.902274 0.741620 0.323383 O\n0.097726 0.741620 0.823383 O\n0.473780 0.829581 0.574055 O\n0.526220 0.829581 0.074055 O\n0.970087 0.853999 0.453331 O\n0.029913 0.853999 0.953331 O\n0.877744 0.888121 0.654420 O\n0.122256 0.888121 0.154420 O\n0.425034 0.950222 0.702335 O\n0.574966 0.950222 0.202335 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.5473532063814024,
"density_atomic": 0.08772744294635398,
"volume": 911.915329037011,
"volume_molar": 6.864603090828244,
"formula_full": "Li8 Mn8 P8 H16 O40",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -560.6129379199999,
"energy_per_atom": -7.007661723999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.78893792,
"band_gap": 3.7507,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.766000Z",
"spacegroup": 29
},
{
"id": "mp-6217",
"created_at": "2022-09-04T14:42:05.262852Z",
"structure_string": "La2 Sc6 B8 O24\n1.0\n4.970527 3.905298 0.000000\n-4.970527 3.905298 0.000000\n0.000000 3.258672 11.744571\nLa Sc B O\n2 6 8 24\ndirect\n0.034918 0.965082 0.750000 La\n0.965082 0.034918 0.250000 La\n0.298221 0.797721 0.474885 Sc\n0.202279 0.701779 0.025115 Sc\n0.701779 0.202279 0.525115 Sc\n0.797721 0.298221 0.974885 Sc\n0.574951 0.425049 0.750000 Sc\n0.425049 0.574951 0.250000 Sc\n0.270938 0.221520 0.999536 B\n0.778480 0.729062 0.500464 B\n0.729062 0.778480 0.000464 B\n0.221520 0.270938 0.499536 B\n0.506395 0.897030 0.773993 B\n0.102970 0.493605 0.726007 B\n0.493605 0.102970 0.226007 B\n0.897030 0.506395 0.273993 B\n0.109375 0.567265 0.205461 O\n0.432735 0.890625 0.294539 O\n0.890625 0.432735 0.794539 O\n0.567265 0.109375 0.705461 O\n0.991866 0.810308 0.433243 O\n0.189692 0.008134 0.066757 O\n0.008134 0.189692 0.566757 O\n0.810308 0.991866 0.933243 O\n0.644290 0.759443 0.759324 O\n0.240557 0.355710 0.740676 O\n0.355710 0.240557 0.240676 O\n0.759443 0.644290 0.259324 O\n0.131555 0.361539 0.005293 O\n0.638461 0.868445 0.494707 O\n0.868445 0.638461 0.994707 O\n0.361539 0.131555 0.505293 O\n0.832593 0.306768 0.352312 O\n0.693232 0.167407 0.147688 O\n0.167407 0.693232 0.647688 O\n0.306768 0.832593 0.852312 O\n0.294909 0.484004 0.431528 O\n0.515996 0.705091 0.068472 O\n0.705091 0.515996 0.568472 O\n0.484005 0.294909 0.931528 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Sc",
"B",
"O"
],
"chemical_system": "B-La-O-Sc",
"density": 3.707504127493968,
"density_atomic": 0.08772759461929099,
"volume": 455.95687620966805,
"volume_molar": 6.864591222561291,
"formula_full": "La2 Sc6 B8 O24",
"formula_reduced": "LaSc3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -358.93445131,
"energy_per_atom": -8.97336128275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.44645131,
"band_gap": 4.2334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.005000Z",
"spacegroup": 15
}
]
}