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=11528",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=11526",
"results": [
{
"id": "mp-1247017",
"created_at": "2022-09-04T14:47:17.971542Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.411400 0.000000 0.000000\n0.000000 3.564456 0.000000\n0.000000 0.000000 12.729618\nZr Cr Cu S\n4 4 4 16\ndirect\n0.938114 0.750000 0.888433 Zr\n0.561886 0.250000 0.388433 Zr\n0.107925 0.250000 0.576344 Zr\n0.392075 0.750000 0.076344 Zr\n0.040495 0.250000 0.118352 Cr\n0.459505 0.750000 0.618352 Cr\n0.927395 0.750000 0.407043 Cr\n0.572605 0.250000 0.907043 Cr\n0.266176 0.250000 0.359578 Cu\n0.711943 0.750000 0.688151 Cu\n0.233824 0.750000 0.859578 Cu\n0.788057 0.250000 0.188151 Cu\n0.084882 0.750000 0.718983 S\n0.953252 0.250000 0.288800 S\n0.415118 0.250000 0.218983 S\n0.546748 0.750000 0.788800 S\n0.090250 0.250000 0.937613 S\n0.890116 0.750000 0.078975 S\n0.409750 0.750000 0.437613 S\n0.609884 0.250000 0.578975 S\n0.136371 0.750000 0.429242 S\n0.893764 0.250000 0.532888 S\n0.363629 0.250000 0.929242 S\n0.606236 0.750000 0.032888 S\n0.172557 0.750000 0.149604 S\n0.792329 0.250000 0.825994 S\n0.327443 0.250000 0.649604 S\n0.707671 0.750000 0.325994 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.297740336249192,
"density_atomic": 0.054076736363634186,
"volume": 517.7827266001502,
"volume_molar": 11.136287366723932,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -185.26841461,
"energy_per_atom": -6.616729093214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.22041461,
"band_gap": 0.2794999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.009278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.103000Z",
"spacegroup": 31
},
{
"id": "mp-1245767",
"created_at": "2022-09-04T14:47:17.972305Z",
"structure_string": "Ca8 Ir4 N12\n1.0\n6.116752 -0.055290 0.000000\n9.717036 4.889978 0.000000\n0.000000 0.000000 11.928702\nCa Ir N\n8 4 12\ndirect\n0.000000 0.451844 0.649266 Ca\n0.000000 0.548156 0.350734 Ca\n0.000000 0.048156 0.149266 Ca\n0.000000 0.951844 0.850734 Ca\n0.000000 0.133865 0.576100 Ca\n0.000000 0.866135 0.423900 Ca\n0.000000 0.366135 0.076100 Ca\n0.000000 0.633865 0.923900 Ca\n0.000000 0.251261 0.848723 Ir\n0.000000 0.748739 0.151277 Ir\n0.000000 0.248739 0.348723 Ir\n0.000000 0.751261 0.651277 Ir\n0.000000 0.155015 0.978506 N\n0.000000 0.844985 0.021494 N\n0.000000 0.344985 0.478506 N\n0.000000 0.655015 0.521494 N\n0.000000 0.433410 0.858231 N\n0.000000 0.566590 0.141769 N\n0.000000 0.066590 0.358231 N\n0.000000 0.933410 0.641769 N\n0.500000 0.453669 0.750000 N\n0.500000 0.046331 0.250000 N\n0.500000 0.546331 0.250000 N\n0.500000 0.953669 0.750000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Ir",
"N"
],
"chemical_system": "Ca-Ir-N",
"density": 5.749493638689195,
"density_atomic": 0.06607828225786694,
"volume": 363.2055673956731,
"volume_molar": 9.113646048635042,
"formula_full": "Ca8 Ir4 N12",
"formula_reduced": "Ca2IrN3",
"formula_anonymous": "AB2C3",
"energy": -162.21983299,
"energy_per_atom": -6.759159707916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.88783299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.518000Z",
"spacegroup": 64
},
{
"id": "mp-1185251",
"created_at": "2022-09-04T14:47:17.999017Z",
"structure_string": "Li1 Y2 Hg1\n1.0\n0.000000 3.705800 3.705800\n3.705800 0.000000 3.705800\n3.705800 3.705800 0.000000\nLi Y Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Hg"
],
"chemical_system": "Hg-Li-Y",
"density": 6.286664831585312,
"density_atomic": 0.03929923212748731,
"volume": 101.783159198224,
"volume_molar": 15.323812792229841,
"formula_full": "Li1 Y2 Hg1",
"formula_reduced": "LiY2Hg",
"formula_anonymous": "ABC2",
"energy": -16.13402733,
"energy_per_atom": -4.0335068325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.13402733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0675569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.362000Z",
"spacegroup": 225
},
{
"id": "mp-1184628",
"created_at": "2022-09-04T14:47:17.998657Z",
"structure_string": "Ho2 Tl1 Zn1\n1.0\n0.000000 3.676026 3.676026\n3.676026 0.000000 3.676026\n3.676026 3.676026 0.000000\nHo Tl Zn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ho\n0.250000 0.250000 0.250000 Ho\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Tl",
"Zn"
],
"chemical_system": "Ho-Tl-Zn",
"density": 10.022668027396314,
"density_atomic": 0.04026190060710154,
"volume": 99.34950759116587,
"volume_molar": 14.957417978767236,
"formula_full": "Ho2 Tl1 Zn1",
"formula_reduced": "Ho2TlZn",
"formula_anonymous": "ABC2",
"energy": -14.09505892,
"energy_per_atom": -3.52376473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.09505892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0092825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.604000Z",
"spacegroup": 225
},
{
"id": "mp-1277255",
"created_at": "2022-09-04T14:47:17.952359Z",
"structure_string": "Ca4 Fe4 Ge8 O24\n1.0\n5.400965 -0.114724 1.106820\n1.124082 6.737879 7.753859\n-1.358857 -6.628237 6.184776\nCa Fe Ge O\n4 4 8 24\ndirect\n0.751460 0.500455 0.197165 Ca\n0.751428 0.000440 0.696596 Ca\n0.248332 0.499567 0.802615 Ca\n0.248543 0.999499 0.303418 Ca\n0.748889 0.000244 0.090434 Fe\n0.251148 0.999842 0.909554 Fe\n0.749429 0.500126 0.591158 Fe\n0.250694 0.499801 0.408515 Fe\n0.773049 0.286198 0.903364 Ge\n0.772843 0.786340 0.403499 Ge\n0.727869 0.714670 0.900689 Ge\n0.728004 0.214368 0.400449 Ge\n0.226953 0.713860 0.096749 Ge\n0.227047 0.213504 0.596516 Ge\n0.272128 0.285365 0.099482 Ge\n0.272103 0.785613 0.599525 Ge\n0.522424 0.358174 0.032464 O\n0.522464 0.858409 0.532594 O\n0.975483 0.642883 0.034623 O\n0.975495 0.142649 0.534360 O\n0.477398 0.641860 0.967546 O\n0.477501 0.141640 0.467338 O\n0.024510 0.357145 0.965623 O\n0.024407 0.857176 0.465660 O\n0.149418 0.366245 0.256910 O\n0.149477 0.867161 0.756486 O\n0.345531 0.632596 0.258149 O\n0.345428 0.131758 0.757551 O\n0.850805 0.633653 0.743436 O\n0.850633 0.132907 0.243437 O\n0.654795 0.367858 0.742129 O\n0.654777 0.868154 0.242435 O\n0.856071 0.111547 0.907926 O\n0.855181 0.611661 0.408580 O\n0.638904 0.888550 0.905270 O\n0.639238 0.388138 0.405307 O\n0.143942 0.888512 0.092111 O\n0.143992 0.388149 0.591457 O\n0.361025 0.111493 0.094793 O\n0.361183 0.611793 0.594090 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Ge",
"O"
],
"chemical_system": "Ca-Fe-Ge-O",
"density": 4.42159629063203,
"density_atomic": 0.07896655585769678,
"volume": 506.5435558831105,
"volume_molar": 7.626191486497544,
"formula_full": "Ca4 Fe4 Ge8 O24",
"formula_reduced": "CaFe(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -291.29798023,
"energy_per_atom": -7.28244950575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.78598023,
"band_gap": 2.1322,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.469000Z",
"spacegroup": 2
},
{
"id": "mp-850229",
"created_at": "2022-09-04T14:47:17.965259Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.733547 0.000000 0.000000\n-0.008391 7.888806 0.000000\n-3.803079 -0.011985 8.974038\nLi V P H O\n2 4 8 4 32\ndirect\n0.849752 0.868947 0.726654 Li\n0.352787 0.632084 0.221867 Li\n0.005100 0.493531 0.754027 V\n0.485431 0.003998 0.745963 V\n0.991618 0.496368 0.248873 V\n0.500008 0.007474 0.251924 V\n0.232149 0.845850 0.931220 P\n0.731693 0.649103 0.928946 P\n0.271289 0.357052 0.568299 P\n0.225486 0.854847 0.426661 P\n0.762065 0.155624 0.568834 P\n0.737491 0.657525 0.432506 P\n0.267275 0.348116 0.069672 P\n0.765288 0.147920 0.068148 P\n0.506357 0.509632 0.991605 H\n0.510209 0.500971 0.494633 H\n0.987592 0.005452 0.510521 H\n0.993654 0.011437 0.011668 H\n0.054137 0.944249 0.904177 O\n0.136310 0.327570 0.903145 O\n0.185941 0.670911 0.857408 O\n0.353547 0.944367 0.857221 O\n0.551007 0.552754 0.905215 O\n0.638286 0.163361 0.900291 O\n0.683879 0.826587 0.853996 O\n0.850159 0.556877 0.855763 O\n0.156684 0.442614 0.647313 O\n0.324439 0.173472 0.639420 O\n0.358942 0.841092 0.598570 O\n0.450420 0.448243 0.588454 O\n0.653721 0.051649 0.647877 O\n0.816270 0.330668 0.639677 O\n0.049839 0.948485 0.409688 O\n0.136862 0.337489 0.400536 O\n0.860213 0.675146 0.600203 O\n0.939363 0.047575 0.597084 O\n0.184240 0.674093 0.353875 O\n0.347977 0.944286 0.354493 O\n0.555791 0.557755 0.404486 O\n0.635911 0.174410 0.402502 O\n0.683577 0.829391 0.356200 O\n0.855261 0.556962 0.358984 O\n0.151440 0.448321 0.147819 O\n0.314690 0.171287 0.138954 O\n0.359586 0.827984 0.098597 O\n0.439191 0.456310 0.095786 O\n0.652731 0.058930 0.146665 O\n0.821405 0.329096 0.139777 O\n0.858432 0.662478 0.099718 O\n0.948363 0.053413 0.095921 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.976731461039569,
"density_atomic": 0.09132550760298074,
"volume": 547.492166343766,
"volume_molar": 6.594149781438988,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -375.25554442,
"energy_per_atom": -7.5051108884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.47154442,
"band_gap": 0.8465000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.682000Z",
"spacegroup": 1
},
{
"id": "mp-995204",
"created_at": "2022-09-04T14:47:17.983535Z",
"structure_string": "H16 C24 O4\n1.0\n5.596238 0.000000 0.000000\n0.000000 8.132189 0.000000\n0.000000 0.000000 9.724980\nH C O\n16 24 4\ndirect\n0.865503 0.329756 0.965723 H\n0.634497 0.170244 0.465723 H\n0.865503 0.670244 0.534277 H\n0.634497 0.829756 0.034277 H\n0.134497 0.670244 0.034277 H\n0.365503 0.829756 0.534277 H\n0.134497 0.329756 0.465723 H\n0.365503 0.170244 0.965723 H\n0.657428 0.329273 0.191935 H\n0.842572 0.170727 0.691935 H\n0.657428 0.670727 0.308065 H\n0.842572 0.829273 0.808065 H\n0.342572 0.670727 0.808065 H\n0.157428 0.829273 0.308065 H\n0.342572 0.329273 0.691935 H\n0.157428 0.170727 0.191935 H\n0.590403 0.405294 0.108344 C\n0.909597 0.094706 0.608344 C\n0.590403 0.594706 0.391656 C\n0.909597 0.905294 0.891656 C\n0.409597 0.594706 0.891656 C\n0.090403 0.905294 0.391656 C\n0.409597 0.405294 0.608344 C\n0.090403 0.094706 0.108344 C\n0.614528 0.498688 0.872832 C\n0.885472 0.001312 0.372832 C\n0.614528 0.501312 0.627168 C\n0.885472 0.998688 0.127168 C\n0.385472 0.501312 0.127168 C\n0.114528 0.998688 0.627168 C\n0.385472 0.498688 0.372832 C\n0.114528 0.001312 0.872832 C\n0.705940 0.404210 0.980950 C\n0.794060 0.095790 0.480950 C\n0.705940 0.595790 0.519050 C\n0.794060 0.904210 0.019050 C\n0.294060 0.595790 0.019050 C\n0.205940 0.904210 0.519050 C\n0.294060 0.404210 0.480950 C\n0.205940 0.095790 0.980950 C\n0.742815 0.500000 0.750000 O\n0.757185 0.000000 0.250000 O\n0.257185 0.500000 0.250000 O\n0.242815 0.000000 0.750000 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.3821477852674153,
"density_atomic": 0.0994169235949233,
"volume": 442.58058295264783,
"volume_molar": 6.057460382235686,
"formula_full": "H16 C24 O4",
"formula_reduced": "H4C6O",
"formula_anonymous": "AB4C6",
"energy": -305.42153074000004,
"energy_per_atom": -6.9413984259090915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.80953074,
"band_gap": 2.8404,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.375000Z",
"spacegroup": 60
},
{
"id": "mp-973540",
"created_at": "2022-09-04T14:47:18.012334Z",
"structure_string": "Lu2 Al2 B8\n1.0\n3.639385 -4.634776 0.000000\n3.639385 4.634776 0.000000\n0.000000 0.000000 3.508627\nLu Al B\n2 2 8\ndirect\n0.199327 0.800673 0.000000 Lu\n0.800673 0.199327 0.000000 Lu\n0.680919 0.680919 0.000000 Al\n0.319081 0.319081 0.000000 Al\n0.882739 0.563283 0.500000 B\n0.407252 0.592748 0.500000 B\n0.879047 0.879047 0.500000 B\n0.563283 0.882739 0.500000 B\n0.436717 0.117261 0.500000 B\n0.120953 0.120953 0.500000 B\n0.592748 0.407252 0.500000 B\n0.117261 0.436717 0.500000 B\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"Al",
"B"
],
"chemical_system": "Al-B-Lu",
"density": 6.87958746189022,
"density_atomic": 0.10138117003993852,
"volume": 118.36517565611712,
"volume_molar": 5.9400979073605225,
"formula_full": "Lu2 Al2 B8",
"formula_reduced": "LuAlB4",
"formula_anonymous": "ABC4",
"energy": -75.92855328,
"energy_per_atom": -6.3273794400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.92855328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.501000Z",
"spacegroup": 65
},
{
"id": "mp-767134",
"created_at": "2022-09-04T14:47:18.013775Z",
"structure_string": "Sn8 P8 O28\n1.0\n9.543892 0.000000 0.000000\n0.000000 7.654194 0.000000\n0.000000 3.940445 8.922113\nSn P O\n8 8 28\ndirect\n0.948801 0.763768 0.111324 Sn\n0.551557 0.754527 0.126904 Sn\n0.051557 0.245473 0.373096 Sn\n0.448801 0.236232 0.388676 Sn\n0.551199 0.763768 0.611324 Sn\n0.948443 0.754527 0.626904 Sn\n0.448443 0.245473 0.873096 Sn\n0.051199 0.236232 0.888676 Sn\n0.259870 0.503558 0.059670 P\n0.759870 0.496442 0.440330 P\n0.752091 0.103763 0.198191 P\n0.252091 0.896237 0.301809 P\n0.747909 0.103763 0.698191 P\n0.247909 0.896237 0.801809 P\n0.240130 0.503558 0.559670 P\n0.740130 0.496442 0.940330 P\n0.746549 0.587991 0.052946 O\n0.122710 0.471653 0.152138 O\n0.394541 0.452930 0.157918 O\n0.894541 0.547070 0.342082 O\n0.622710 0.528347 0.347862 O\n0.723314 0.268047 0.028820 O\n0.246549 0.412009 0.447054 O\n0.255840 0.081946 0.331390 O\n0.776686 0.268047 0.528820 O\n0.894503 0.146096 0.246548 O\n0.127309 0.898945 0.204322 O\n0.627309 0.101055 0.295678 O\n0.394503 0.853904 0.253452 O\n0.755840 0.918054 0.168610 O\n0.244160 0.081946 0.831390 O\n0.605497 0.146096 0.746548 O\n0.372691 0.898945 0.704322 O\n0.872691 0.101055 0.795678 O\n0.105497 0.853904 0.753452 O\n0.223314 0.731953 0.471180 O\n0.744160 0.918054 0.668610 O\n0.753451 0.587991 0.552946 O\n0.276686 0.731953 0.971180 O\n0.377290 0.471653 0.652138 O\n0.105459 0.452930 0.657918 O\n0.605459 0.547070 0.842082 O\n0.877290 0.528347 0.847862 O\n0.253451 0.412009 0.947054 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 4.192199640754434,
"density_atomic": 0.06750873583787462,
"volume": 651.767500219054,
"volume_molar": 8.920535520710168,
"formula_full": "Sn8 P8 O28",
"formula_reduced": "Sn2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -316.69437348,
"energy_per_atom": -7.197599397272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.45837348,
"band_gap": 2.7861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.983000Z",
"spacegroup": 14
},
{
"id": "mp-1224978",
"created_at": "2022-09-04T14:47:18.362198Z",
"structure_string": "Fe1 Co3 S8\n1.0\n3.880318 -3.880049 0.000000\n3.880318 3.880049 0.000000\n0.000538 0.000000 5.487408\nFe Co S\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.888323 0.112260 0.381615 S\n0.381615 0.888323 0.112260 S\n0.112260 0.381615 0.888323 S\n0.610775 0.610775 0.610775 S\n0.111677 0.887740 0.618385 S\n0.618385 0.111677 0.887740 S\n0.887740 0.618385 0.111677 S\n0.389225 0.389225 0.389225 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"Co",
"S"
],
"chemical_system": "Co-Fe-S",
"density": 4.915891944787173,
"density_atomic": 0.07262388366734869,
"volume": 165.23489786040093,
"volume_molar": 8.292231778162977,
"formula_full": "Fe1 Co3 S8",
"formula_reduced": "FeCo3S8",
"formula_anonymous": "AB3C8",
"energy": -71.57218713,
"energy_per_atom": -5.964348927500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.54818713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9978476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.318000Z",
"spacegroup": 148
},
{
"id": "mp-1219634",
"created_at": "2022-09-04T14:47:18.015374Z",
"structure_string": "Rb4 Cr4 O12 F4\n1.0\n0.000000 7.134980 0.000000\n0.000000 0.000000 7.828875\n8.115649 0.000000 0.000000\nRb Cr O F\n4 4 12 4\ndirect\n0.249686 0.148333 0.628818 Rb\n0.250314 0.351667 0.128818 Rb\n0.749686 0.851667 0.371182 Rb\n0.750314 0.648333 0.871182 Rb\n0.244506 0.648309 0.620305 Cr\n0.255494 0.851691 0.120305 Cr\n0.744506 0.351691 0.379695 Cr\n0.755494 0.148309 0.879695 Cr\n0.244134 0.516721 0.465557 O\n0.255866 0.983279 0.965557 O\n0.744134 0.483279 0.534443 O\n0.755866 0.016721 0.034443 O\n0.246039 0.540641 0.791695 O\n0.253961 0.959359 0.291695 O\n0.746039 0.459359 0.208305 O\n0.753961 0.040641 0.708305 O\n0.059552 0.769548 0.614075 O\n0.440448 0.730452 0.114075 O\n0.559552 0.230452 0.385925 O\n0.940448 0.269548 0.885925 O\n0.951081 0.218196 0.385954 F\n0.548919 0.281804 0.885954 F\n0.451081 0.781804 0.614046 F\n0.048919 0.718196 0.114046 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O-Rb",
"density": 2.9957332480124172,
"density_atomic": 0.05294145428429306,
"volume": 453.3309544373518,
"volume_molar": 11.375095077028664,
"formula_full": "Rb4 Cr4 O12 F4",
"formula_reduced": "RbCrO3F",
"formula_anonymous": "ABCD3",
"energy": -159.75508069,
"energy_per_atom": -6.656461695416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.66708069,
"band_gap": 2.897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.332000Z",
"spacegroup": 19
},
{
"id": "mp-1049213",
"created_at": "2022-09-04T14:47:18.028190Z",
"structure_string": "Ca4 Sn8 P8 O36\n1.0\n6.728191 0.000000 0.000000\n0.000000 8.181470 0.000000\n0.000000 0.000000 15.630626\nCa Sn P O\n4 8 8 36\ndirect\n0.250000 0.454841 0.277551 Ca\n0.250000 0.045159 0.777551 Ca\n0.750000 0.954841 0.222449 Ca\n0.750000 0.545159 0.722449 Ca\n0.250000 0.863976 0.384339 Sn\n0.750000 0.136024 0.615661 Sn\n0.750000 0.363976 0.115661 Sn\n0.250000 0.636024 0.884339 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.750000 0.888280 0.434377 P\n0.250000 0.111720 0.565623 P\n0.250000 0.388280 0.065623 P\n0.750000 0.611720 0.934377 P\n0.250000 0.892485 0.205256 P\n0.250000 0.607515 0.705256 P\n0.750000 0.392485 0.294744 P\n0.750000 0.107515 0.794744 P\n0.557323 0.091267 0.847095 O\n0.057323 0.908733 0.152905 O\n0.442677 0.591267 0.652905 O\n0.942677 0.408733 0.347095 O\n0.442677 0.908733 0.152905 O\n0.942677 0.091267 0.847095 O\n0.557323 0.408733 0.347095 O\n0.057323 0.591267 0.652905 O\n0.750000 0.772269 0.985222 O\n0.250000 0.227731 0.014778 O\n0.250000 0.272269 0.514778 O\n0.750000 0.727731 0.485222 O\n0.250000 0.633945 0.421841 O\n0.750000 0.366055 0.578159 O\n0.750000 0.133945 0.078159 O\n0.250000 0.866055 0.921841 O\n0.250000 0.728849 0.256979 O\n0.750000 0.271151 0.743021 O\n0.750000 0.228849 0.243021 O\n0.250000 0.771151 0.756979 O\n0.931064 0.599190 0.871097 O\n0.431064 0.400810 0.128903 O\n0.068936 0.099190 0.628903 O\n0.568936 0.900810 0.371097 O\n0.068936 0.400810 0.128903 O\n0.568936 0.599190 0.871097 O\n0.931064 0.900810 0.371097 O\n0.431064 0.099190 0.628903 O\n0.250000 0.961596 0.505138 O\n0.750000 0.524466 0.219136 O\n0.750000 0.975534 0.719136 O\n0.250000 0.024466 0.280864 O\n0.250000 0.538404 0.005138 O\n0.750000 0.461596 0.994862 O\n0.750000 0.038404 0.494862 O\n0.250000 0.475534 0.780864 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ca",
"Sn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sn",
"density": 3.7320354104091726,
"density_atomic": 0.06508516367743056,
"volume": 860.4111418931408,
"volume_molar": 9.252708942772903,
"formula_full": "Ca4 Sn8 P8 O36",
"formula_reduced": "CaSn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -404.89188392000005,
"energy_per_atom": -7.230212212857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.15988392,
"band_gap": 1.1226000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.061000Z",
"spacegroup": 62
}
]
}