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=-updated_at&page=132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=130",
"results": [
{
"id": "mp-1327259",
"created_at": "2022-09-04T14:48:29.686510Z",
"structure_string": "Mg12 Cr8 Ge12 O48\n1.0\n-6.029049 6.029049 6.029049\n6.029049 -6.029049 6.029049\n6.029049 6.029049 -6.029049\nMg Cr Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.418188 0.818245 0.790716 O\n0.872527 0.400056 0.081812 O\n0.099944 0.972471 0.681755 O\n0.527529 0.627473 0.709284 O\n0.681755 0.081812 0.709284 O\n0.627473 0.709284 0.527529 O\n0.627473 0.418188 0.099944 O\n0.709284 0.527529 0.627473 O\n0.818245 0.527529 0.400056 O\n0.972471 0.790716 0.872527 O\n0.790716 0.872527 0.972471 O\n0.709284 0.681755 0.081812 O\n0.418188 0.099944 0.627473 O\n0.400056 0.818245 0.527529 O\n0.081812 0.709284 0.681755 O\n0.099944 0.627473 0.418188 O\n0.527529 0.400056 0.818245 O\n0.081812 0.872527 0.400056 O\n0.972471 0.681755 0.099944 O\n0.181755 0.472471 0.599944 O\n0.681755 0.099944 0.972471 O\n0.790716 0.418188 0.818245 O\n0.400056 0.081812 0.872527 O\n0.872527 0.972471 0.790716 O\n0.581812 0.181755 0.209284 O\n0.127473 0.599944 0.918188 O\n0.900056 0.027529 0.318245 O\n0.472471 0.372527 0.290716 O\n0.318245 0.918188 0.290716 O\n0.372527 0.290716 0.472471 O\n0.372527 0.581812 0.900056 O\n0.290716 0.472471 0.372527 O\n0.127473 0.027529 0.209284 O\n0.599944 0.918188 0.127473 O\n0.209284 0.581812 0.181755 O\n0.181755 0.209284 0.581812 O\n0.318245 0.900056 0.027529 O\n0.027529 0.318245 0.900056 O\n0.918188 0.127473 0.599944 O\n0.472471 0.599944 0.181755 O\n0.900056 0.372527 0.581812 O\n0.918188 0.290716 0.318245 O\n0.599944 0.181755 0.472471 O\n0.581812 0.900056 0.372527 O\n0.290716 0.318245 0.918188 O\n0.209284 0.127473 0.027529 O\n0.027529 0.209284 0.127473 O\n0.818245 0.790716 0.418188 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Ge",
"O"
],
"chemical_system": "Cr-Ge-Mg-O",
"density": 4.446390114939101,
"density_atomic": 0.0912606494505618,
"volume": 876.6100228482159,
"volume_molar": 6.598836186523466,
"formula_full": "Mg12 Cr8 Ge12 O48",
"formula_reduced": "Mg3Cr2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -586.66564349,
"energy_per_atom": -7.333320543625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.69764349,
"band_gap": 2.9909,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.000168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.568000Z",
"spacegroup": 230
},
{
"id": "mp-1215779",
"created_at": "2022-09-04T14:48:26.449414Z",
"structure_string": "Zn20 Pd6\n1.0\n6.518141 4.553238 0.000000\n-6.518141 4.553238 0.000000\n0.000000 4.338418 6.501228\nZn Pd\n20 6\ndirect\n0.006250 0.006250 0.781608 Zn\n0.774975 0.774975 0.222167 Zn\n0.220347 0.001328 0.993776 Zn\n0.001328 0.220347 0.993776 Zn\n0.267773 0.267773 0.391247 Zn\n0.008220 0.731357 0.649301 Zn\n0.731357 0.008220 0.649301 Zn\n0.656657 0.656657 0.627767 Zn\n0.373578 0.642473 0.351988 Zn\n0.642473 0.373578 0.351988 Zn\n0.350365 0.732628 0.984580 Zn\n0.616484 0.260018 0.729710 Zn\n0.351602 0.006155 0.277592 Zn\n0.732628 0.350365 0.984580 Zn\n0.006155 0.351602 0.277592 Zn\n0.260018 0.616484 0.729710 Zn\n0.645013 0.645013 0.993292 Zn\n0.002230 0.651379 0.351458 Zn\n0.651379 0.002230 0.351458 Zn\n0.356285 0.356285 0.006750 Zn\n0.997290 0.363951 0.633629 Pd\n0.363951 0.997290 0.633629 Pd\n0.999455 0.999455 0.344185 Pd\n0.357251 0.357251 0.658871 Pd\n0.641091 0.985844 0.015023 Pd\n0.985844 0.641091 0.015023 Pd\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Zn",
"Pd"
],
"chemical_system": "Pd-Zn",
"density": 8.376809343323393,
"density_atomic": 0.06737578723315636,
"volume": 385.89530553499964,
"volume_molar": 8.938137879057594,
"formula_full": "Zn20 Pd6",
"formula_reduced": "Zn10Pd3",
"formula_anonymous": "A3B10",
"energy": -65.0013991,
"energy_per_atom": -2.5000538115384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.0013991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.540000Z",
"spacegroup": 8
},
{
"id": "mp-866018",
"created_at": "2022-09-04T14:48:23.188730Z",
"structure_string": "Ac2 Zn1 Ge1\n1.0\n0.000000 3.901093 3.901093\n3.901093 0.000000 3.901093\n3.901093 3.901093 0.000000\nAc Zn Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Zn",
"Ge"
],
"chemical_system": "Ac-Ge-Zn",
"density": 8.279761791930493,
"density_atomic": 0.033687678545192355,
"volume": 118.73777513739809,
"volume_molar": 17.87638988516599,
"formula_full": "Ac2 Zn1 Ge1",
"formula_reduced": "Ac2ZnGe",
"formula_anonymous": "ABC2",
"energy": -15.75320964,
"energy_per_atom": -3.93830241,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.75320964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.497000Z",
"spacegroup": 225
},
{
"id": "mp-1037498",
"created_at": "2022-09-04T14:48:24.752338Z",
"structure_string": "Mg30 Fe1 C1 O32\n1.0\n8.518916 0.000000 0.000000\n0.000000 8.518916 0.000000\n0.000000 0.000000 8.507649\nMg Fe C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248924 0.000000 0.251720 Mg\n0.248924 0.000000 0.748280 Mg\n0.751076 0.000000 0.251720 Mg\n0.751076 0.000000 0.748280 Mg\n0.249873 0.500000 0.249950 Mg\n0.249873 0.500000 0.750050 Mg\n0.750127 0.500000 0.249950 Mg\n0.750127 0.500000 0.750050 Mg\n0.000000 0.248924 0.251720 Mg\n0.000000 0.248924 0.748280 Mg\n0.500000 0.249873 0.249950 Mg\n0.500000 0.249873 0.750050 Mg\n0.000000 0.751076 0.251720 Mg\n0.000000 0.751076 0.748280 Mg\n0.500000 0.750127 0.249950 Mg\n0.500000 0.750127 0.750050 Mg\n0.249932 0.249932 0.000000 Mg\n0.248349 0.248349 0.500000 Mg\n0.750068 0.249932 0.000000 Mg\n0.751651 0.248349 0.500000 Mg\n0.249932 0.750068 0.000000 Mg\n0.248349 0.751651 0.500000 Mg\n0.750068 0.750068 0.000000 Mg\n0.751651 0.751651 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 C\n0.000000 0.254059 0.000000 O\n0.000000 0.251729 0.500000 O\n0.500000 0.250365 0.000000 O\n0.500000 0.249611 0.500000 O\n0.000000 0.745941 0.000000 O\n0.000000 0.748271 0.500000 O\n0.500000 0.749635 0.000000 O\n0.500000 0.750389 0.500000 O\n0.249521 0.249521 0.250112 O\n0.249521 0.249521 0.749888 O\n0.750479 0.249521 0.250112 O\n0.750479 0.249521 0.749888 O\n0.249521 0.750479 0.250112 O\n0.249521 0.750479 0.749888 O\n0.750479 0.750479 0.250112 O\n0.750479 0.750479 0.749888 O\n0.000000 0.000000 0.250574 O\n0.000000 0.000000 0.749426 O\n0.500000 0.000000 0.250768 O\n0.500000 0.000000 0.749232 O\n0.000000 0.500000 0.250768 O\n0.000000 0.500000 0.749232 O\n0.500000 0.500000 0.250073 O\n0.500000 0.500000 0.749927 O\n0.254059 0.000000 0.000000 O\n0.251729 0.000000 0.500000 O\n0.745941 0.000000 0.000000 O\n0.748271 0.000000 0.500000 O\n0.250365 0.500000 0.000000 O\n0.249611 0.500000 0.500000 O\n0.749635 0.500000 0.000000 O\n0.750389 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Mg-O",
"density": 3.5205136230721323,
"density_atomic": 0.10365774054581414,
"volume": 617.4165061191314,
"volume_molar": 5.809639230307518,
"formula_full": "Mg30 Fe1 C1 O32",
"formula_reduced": "Mg30FeCO32",
"formula_anonymous": "ABC30D32",
"energy": -405.79823663,
"energy_per_atom": -6.34059744734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.55823663,
"band_gap": 2.4853,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.478000Z",
"spacegroup": 123
},
{
"id": "mp-22479",
"created_at": "2022-09-04T14:48:21.937150Z",
"structure_string": "Zr16 Pd8 O4\n1.0\n0.000000 6.287630 6.287630\n6.287630 0.000000 6.287630\n6.287630 6.287630 0.000000\nZr Pd O\n16 8 4\ndirect\n0.318814 0.681186 0.318814 Zr\n0.931186 0.568814 0.931186 Zr\n0.681186 0.318814 0.681186 Zr\n0.681186 0.318814 0.318814 Zr\n0.318814 0.681186 0.681186 Zr\n0.625000 0.125000 0.125000 Zr\n0.931186 0.931186 0.568814 Zr\n0.681186 0.681186 0.318814 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.318814 0.318814 0.681186 Zr\n0.125000 0.125000 0.125000 Zr\n0.568814 0.568814 0.931186 Zr\n0.568814 0.931186 0.931186 Zr\n0.931186 0.568814 0.568814 Zr\n0.568814 0.931186 0.568814 Zr\n0.269863 0.910046 0.910046 Pd\n0.910046 0.910046 0.910046 Pd\n0.910046 0.910046 0.269863 Pd\n0.339954 0.980137 0.339954 Pd\n0.339954 0.339954 0.339954 Pd\n0.980137 0.339954 0.339954 Pd\n0.339954 0.339954 0.980137 Pd\n0.910046 0.269863 0.910046 Pd\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Pd",
"O"
],
"chemical_system": "O-Pd-Zr",
"density": 7.932518694989603,
"density_atomic": 0.05632057803079824,
"volume": 497.1539884531819,
"volume_molar": 10.692611778073129,
"formula_full": "Zr16 Pd8 O4",
"formula_reduced": "Zr4Pd2O",
"formula_anonymous": "AB2C4",
"energy": -233.08688103000003,
"energy_per_atom": -8.324531465357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.33888103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6452113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.453000Z",
"spacegroup": 227
},
{
"id": "mp-771713",
"created_at": "2022-09-04T14:48:24.432625Z",
"structure_string": "Cr4 W6 O24\n1.0\n8.541263 -4.570205 0.000000\n8.541263 4.570205 0.000000\n6.095867 0.000000 7.528635\nCr W O\n4 6 24\ndirect\n0.140512 0.140512 0.140512 Cr\n0.353220 0.353220 0.353220 Cr\n0.646780 0.646780 0.646780 Cr\n0.859488 0.859488 0.859488 Cr\n0.968675 0.250282 0.534512 W\n0.465488 0.031325 0.749718 W\n0.749718 0.465488 0.031325 W\n0.250282 0.534512 0.968675 W\n0.534512 0.968675 0.250282 W\n0.031325 0.749718 0.465488 W\n0.006280 0.196874 0.362216 O\n0.884389 0.093449 0.746783 O\n0.906551 0.253217 0.115611 O\n0.637784 0.993720 0.803126 O\n0.809901 0.474434 0.518770 O\n0.510584 0.181540 0.223039 O\n0.481230 0.190099 0.525566 O\n0.776961 0.489416 0.818460 O\n0.803126 0.637784 0.993720 O\n0.253217 0.115611 0.906551 O\n0.818460 0.776961 0.489416 O\n0.525566 0.481230 0.190099 O\n0.474434 0.518770 0.809901 O\n0.181540 0.223039 0.510584 O\n0.746783 0.884389 0.093449 O\n0.196874 0.362216 0.006280 O\n0.223039 0.510584 0.181540 O\n0.518770 0.809901 0.474434 O\n0.489416 0.818460 0.776961 O\n0.190099 0.525566 0.481230 O\n0.362216 0.006280 0.196874 O\n0.093449 0.746783 0.884389 O\n0.115611 0.906551 0.253217 O\n0.993720 0.803126 0.637784 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Cr",
"W",
"O"
],
"chemical_system": "Cr-O-W",
"density": 4.788696889192373,
"density_atomic": 0.05784620910462591,
"volume": 587.7653959744279,
"volume_molar": 10.410605730632769,
"formula_full": "Cr4 W6 O24",
"formula_reduced": "Cr2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -308.89663736,
"energy_per_atom": -9.085195216470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.78463736,
"band_gap": 2.6717,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.452000Z",
"spacegroup": 148
},
{
"id": "mp-1224763",
"created_at": "2022-09-04T14:48:21.605580Z",
"structure_string": "La9 Lu11 Ga12 O48\n1.0\n6.507679 9.199587 0.000000\n-6.507679 9.199587 0.000000\n0.000000 9.149613 9.210037\nLa Lu Ga O\n9 11 12 48\ndirect\n0.875857 0.124143 0.500000 La\n0.623869 0.125276 0.876434 La\n0.874724 0.376131 0.123566 La\n0.749629 0.750039 0.375435 La\n0.249961 0.250371 0.624565 La\n0.374583 0.625417 0.500000 La\n0.125428 0.874572 0.000000 La\n0.375011 0.874605 0.625024 La\n0.125395 0.624989 0.374976 La\n0.002556 0.001303 0.249474 Lu\n0.998697 0.997444 0.750526 Lu\n0.501610 0.501222 0.245091 Lu\n0.498778 0.498390 0.754909 Lu\n0.003220 0.498415 0.248017 Lu\n0.995527 0.502148 0.751738 Lu\n0.501585 0.996780 0.751983 Lu\n0.497852 0.004473 0.248262 Lu\n0.251742 0.250170 0.124339 Lu\n0.749830 0.748258 0.875661 Lu\n0.624419 0.375581 0.000000 Lu\n0.252288 0.250699 0.370178 Ga\n0.749301 0.747712 0.629822 Ga\n0.872061 0.127939 0.000000 Ga\n0.625052 0.374948 0.500000 Ga\n0.375945 0.875891 0.124224 Ga\n0.124109 0.624055 0.875776 Ga\n0.749843 0.749859 0.122218 Ga\n0.250141 0.250157 0.877782 Ga\n0.124164 0.875836 0.500000 Ga\n0.378738 0.621262 0.000000 Ga\n0.624650 0.126417 0.372832 Ga\n0.873583 0.375350 0.627168 Ga\n0.022536 0.087002 0.850482 O\n0.912998 0.977464 0.149518 O\n0.586437 0.523536 0.540762 O\n0.476464 0.413563 0.459238 O\n0.187048 0.875489 0.162441 O\n0.375924 0.686720 0.274176 O\n0.313280 0.624076 0.725824 O\n0.124511 0.812952 0.837559 O\n0.288828 0.400290 0.373269 O\n0.210936 0.100303 0.561347 O\n0.599710 0.711172 0.626731 O\n0.899697 0.789064 0.438653 O\n0.970030 0.907194 0.654720 O\n0.092806 0.029970 0.345280 O\n0.418519 0.465093 0.968382 O\n0.534907 0.581481 0.031618 O\n0.812368 0.124512 0.337725 O\n0.623490 0.312413 0.219390 O\n0.687587 0.376510 0.780610 O\n0.875488 0.187632 0.662275 O\n0.712083 0.605785 0.113638 O\n0.787350 0.894887 0.932174 O\n0.394215 0.287917 0.886362 O\n0.105113 0.212650 0.067826 O\n0.969823 0.592778 0.875252 O\n0.094140 0.469978 0.061335 O\n0.407222 0.030177 0.124748 O\n0.530022 0.905860 0.938665 O\n0.813190 0.376547 0.348441 O\n0.623453 0.186810 0.651559 O\n0.682085 0.135544 0.037672 O\n0.864456 0.317915 0.962328 O\n0.712873 0.892974 0.674532 O\n0.782074 0.600622 0.785292 O\n0.399378 0.217926 0.214708 O\n0.107026 0.287127 0.325468 O\n0.024830 0.413674 0.625751 O\n0.913162 0.523437 0.436910 O\n0.586326 0.975170 0.374249 O\n0.476563 0.086838 0.563090 O\n0.188664 0.623881 0.149565 O\n0.376119 0.811336 0.850435 O\n0.313104 0.876232 0.461414 O\n0.123768 0.686896 0.538586 O\n0.289406 0.099785 0.837920 O\n0.209376 0.399750 0.728009 O\n0.600250 0.790624 0.271991 O\n0.900215 0.710594 0.162080 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"Lu",
"Ga",
"O"
],
"chemical_system": "Ga-La-Lu-O",
"density": 7.196804251804674,
"density_atomic": 0.07254444507078182,
"volume": 1102.7722373772901,
"volume_molar": 8.301312049632719,
"formula_full": "La9 Lu11 Ga12 O48",
"formula_reduced": "La9Lu11(GaO4)12",
"formula_anonymous": "A9B11C12D48",
"energy": -640.55610339,
"energy_per_atom": -8.006951292375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.58010339,
"band_gap": 3.2578,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.450000Z",
"spacegroup": 5
},
{
"id": "mp-555132",
"created_at": "2022-09-04T14:48:29.711987Z",
"structure_string": "Bi2 Xe2 F18\n1.0\n-5.891892 0.000000 0.000000\n-0.411289 -8.057788 0.000000\n2.689441 1.653901 8.382641\nBi Xe F\n2 2 18\ndirect\n0.786855 0.658716 0.751939 Bi\n0.213145 0.341284 0.248061 Bi\n0.701583 0.828818 0.215938 Xe\n0.298417 0.171182 0.784062 Xe\n0.107824 0.549643 0.831634 F\n0.378641 0.863127 0.065683 F\n0.441708 0.117517 0.606379 F\n0.255511 0.438878 0.480463 F\n0.849621 0.774264 0.012463 F\n0.983307 0.198357 0.622073 F\n0.473855 0.784954 0.718517 F\n0.952996 0.874215 0.753836 F\n0.526145 0.215046 0.281483 F\n0.558292 0.882483 0.393621 F\n0.366959 0.533779 0.196304 F\n0.744489 0.561122 0.519537 F\n0.150379 0.225736 0.987537 F\n0.892176 0.450357 0.168366 F\n0.016693 0.801643 0.377927 F\n0.047004 0.125785 0.246164 F\n0.633041 0.466221 0.803696 F\n0.621359 0.136873 0.934317 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"Xe",
"F"
],
"chemical_system": "Bi-F-Xe",
"density": 4.266469076289162,
"density_atomic": 0.055280402840540546,
"volume": 397.9710506716141,
"volume_molar": 10.893807661588873,
"formula_full": "Bi2 Xe2 F18",
"formula_reduced": "BiXeF9",
"formula_anonymous": "ABC9",
"energy": -76.39609801,
"energy_per_atom": -3.472549909545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.08009801,
"band_gap": 1.9598,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.445000Z",
"spacegroup": 2
},
{
"id": "mp-39008",
"created_at": "2022-09-04T14:48:26.198301Z",
"structure_string": "Al6 Br24\n1.0\n0.000000 9.492098 9.492098\n9.492098 0.000000 9.492098\n9.492098 9.492098 0.000000\nAl Br\n6 24\ndirect\n0.750000 0.250000 0.250000 Al\n0.750000 0.750000 0.250000 Al\n0.250000 0.750000 0.750000 Al\n0.750000 0.250000 0.750000 Al\n0.250000 0.250000 0.750000 Al\n0.250000 0.750000 0.250000 Al\n0.281970 0.919749 0.080251 Br\n0.080251 0.919749 0.718030 Br\n0.718030 0.919749 0.281970 Br\n0.919749 0.080251 0.281970 Br\n0.080251 0.281970 0.919749 Br\n0.718030 0.080251 0.919749 Br\n0.919749 0.281970 0.718030 Br\n0.218030 0.781970 0.419749 Br\n0.919749 0.718030 0.080251 Br\n0.281970 0.718030 0.919749 Br\n0.419749 0.218030 0.781970 Br\n0.781970 0.419749 0.218030 Br\n0.281970 0.080251 0.718030 Br\n0.718030 0.281970 0.080251 Br\n0.580251 0.781970 0.218030 Br\n0.419749 0.781970 0.580251 Br\n0.080251 0.718030 0.281970 Br\n0.781970 0.218030 0.580251 Br\n0.580251 0.419749 0.781970 Br\n0.580251 0.218030 0.419749 Br\n0.218030 0.419749 0.580251 Br\n0.218030 0.580251 0.781970 Br\n0.781970 0.580251 0.419749 Br\n0.419749 0.580251 0.218030 Br\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Al",
"Br"
],
"chemical_system": "Al-Br",
"density": 2.018873866090543,
"density_atomic": 0.01753899155140187,
"volume": 1710.474625184601,
"volume_molar": 34.33572986423303,
"formula_full": "Al6 Br24",
"formula_reduced": "AlBr4",
"formula_anonymous": "AB4",
"energy": -97.14974115,
"energy_per_atom": -3.2383247049999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.33374115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9616929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.415000Z",
"spacegroup": 226
},
{
"id": "mp-1095660",
"created_at": "2022-09-04T14:48:27.416276Z",
"structure_string": "Eu2 In8 Cu2\n1.0\n2.299333 -8.509590 0.000000\n2.299333 8.509590 0.000000\n0.000000 0.000000 7.424515\nEu In Cu\n2 8 2\ndirect\n0.878873 0.121127 0.750000 Eu\n0.121127 0.878873 0.250000 Eu\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.072665 0.927335 0.750000 In\n0.927335 0.072665 0.250000 In\n0.685425 0.314575 0.949847 In\n0.314575 0.685425 0.050153 In\n0.685425 0.314575 0.550153 In\n0.314575 0.685425 0.449847 In\n0.229883 0.770117 0.750000 Cu\n0.770117 0.229883 0.250000 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"In",
"Cu"
],
"chemical_system": "Cu-Eu-In",
"density": 7.713189286928678,
"density_atomic": 0.041302149384951546,
"volume": 290.5417799968591,
"volume_molar": 14.580695798350314,
"formula_full": "Eu2 In8 Cu2",
"formula_reduced": "EuIn4Cu",
"formula_anonymous": "ABC4",
"energy": -53.94807749,
"energy_per_atom": -4.495673124166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.94807749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9120999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.396000Z",
"spacegroup": 63
},
{
"id": "mp-763318",
"created_at": "2022-09-04T14:48:24.788043Z",
"structure_string": "Li1 Co2 B2 O6\n1.0\n5.119947 0.000000 0.000000\n2.542590 4.533132 0.000000\n2.414062 1.326858 5.098893\nLi Co B O\n1 2 2 6\ndirect\n0.392777 0.064114 0.321990 Li\n0.239353 0.606736 0.750112 Co\n0.756339 0.404794 0.234321 Co\n0.904143 0.260192 0.751198 B\n0.081095 0.741216 0.259715 B\n0.644222 0.311805 0.696498 O\n0.916408 0.471644 0.830160 O\n0.168430 0.001399 0.706908 O\n0.811234 0.990178 0.272913 O\n0.125247 0.500852 0.174248 O\n0.326364 0.710342 0.333394 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 3.401638731596991,
"density_atomic": 0.09295076233335813,
"volume": 118.34222467750891,
"volume_molar": 6.478850316904585,
"formula_full": "Li1 Co2 B2 O6",
"formula_reduced": "LiCo2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -82.32246044,
"energy_per_atom": -7.48386004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.92446044,
"band_gap": 0.6716,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.000093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.357000Z",
"spacegroup": 1
},
{
"id": "mp-1227697",
"created_at": "2022-09-04T14:48:26.611751Z",
"structure_string": "Ba1 Sr3 Ca2 Mo2 O12\n1.0\n9.832111 -2.965074 0.000000\n9.832111 2.965074 0.000000\n8.937932 0.000000 5.057217\nBa Sr Ca Mo O\n1 3 2 2 12\ndirect\n0.625027 0.625027 0.625027 Ba\n0.124963 0.124963 0.124963 Sr\n0.874791 0.874791 0.874791 Sr\n0.375208 0.375208 0.375208 Sr\n0.249870 0.249870 0.249870 Ca\n0.750122 0.750122 0.750122 Ca\n0.000295 0.000295 0.000295 Mo\n0.499703 0.499703 0.499703 Mo\n0.115630 0.115630 0.653460 O\n0.615679 0.615679 0.152654 O\n0.383209 0.847726 0.383209 O\n0.885473 0.346200 0.885473 O\n0.653460 0.115630 0.115630 O\n0.152654 0.615679 0.615679 O\n0.383209 0.383209 0.847726 O\n0.885473 0.885473 0.346200 O\n0.115630 0.653460 0.115630 O\n0.615679 0.152654 0.615679 O\n0.847726 0.383209 0.383209 O\n0.346200 0.885473 0.885473 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ca",
"Mo",
"O"
],
"chemical_system": "Ba-Ca-Mo-O-Sr",
"density": 4.866843769141262,
"density_atomic": 0.06782754549228591,
"volume": 294.8654540694624,
"volume_molar": 8.878606348338087,
"formula_full": "Ba1 Sr3 Ca2 Mo2 O12",
"formula_reduced": "BaSr3Ca2(MoO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -149.24492418,
"energy_per_atom": -7.462246209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.59692418,
"band_gap": 2.3031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.342000Z",
"spacegroup": 160
}
]
}