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{
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"results": [
{
"id": "mp-753414",
"created_at": "2022-09-04T14:48:26.493289Z",
"structure_string": "Lu4 Pt4 O14\n1.0\n0.000000 5.078914 5.078914\n5.078914 0.000000 5.078914\n5.078914 5.078914 0.000000\nLu Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.125000 0.625000 0.625000 Lu\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.125000 0.625000 0.125000 Pt\n0.029942 0.470058 0.470058 O\n0.779942 0.779942 0.220058 O\n0.779942 0.220058 0.220058 O\n0.470058 0.029942 0.470058 O\n0.750000 0.750000 0.750000 O\n0.029942 0.470058 0.029942 O\n0.029942 0.029942 0.470058 O\n0.220058 0.779942 0.220058 O\n0.220058 0.220058 0.779942 O\n0.779942 0.220058 0.779942 O\n0.500000 0.500000 0.500000 O\n0.470058 0.029942 0.029942 O\n0.470058 0.470058 0.029942 O\n0.220058 0.779942 0.779942 O\n",
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"volume": 262.02490544302844,
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"formula_full": "Lu4 Pt4 O14",
"formula_reduced": "Lu2Pt2O7",
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"energy": -166.57791383,
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"spacegroup": 227
},
{
"id": "mp-1177996",
"created_at": "2022-09-04T14:48:26.489330Z",
"structure_string": "Li2 Mg1 Cr3 S6 O24\n1.0\n8.391882 0.000000 0.000000\n4.175016 7.349927 0.000000\n4.039182 2.478847 7.605129\nLi Mg Cr S O\n2 1 3 6 24\ndirect\n0.182145 0.764556 0.626249 Li\n0.761992 0.428458 0.623810 Li\n0.163403 0.156912 0.539112 Mg\n0.846164 0.852737 0.450869 Cr\n0.641283 0.646386 0.068471 Cr\n0.357501 0.344377 0.939931 Cr\n0.033343 0.466810 0.751815 S\n0.543176 0.255562 0.249224 S\n0.250771 0.946460 0.253840 S\n0.759209 0.032449 0.743946 S\n0.462679 0.754666 0.745995 S\n0.949322 0.547435 0.252843 S\n0.002556 0.345737 0.697364 O\n0.022720 0.659169 0.608763 O\n0.358683 0.281624 0.387313 O\n0.049150 0.968460 0.295196 O\n0.491209 0.695458 0.917652 O\n0.227269 0.382152 0.769391 O\n0.678556 0.053353 0.294994 O\n0.382562 0.752839 0.234034 O\n0.293884 0.095878 0.091726 O\n0.097022 0.516995 0.091506 O\n0.629117 0.385514 0.228936 O\n0.271968 0.957911 0.405663 O\n0.721251 0.019417 0.602927 O\n0.379815 0.629089 0.754100 O\n0.886847 0.496808 0.917444 O\n0.697731 0.895543 0.915488 O\n0.645921 0.230820 0.752304 O\n0.339199 0.954960 0.697315 O\n0.752793 0.630234 0.233346 O\n0.521507 0.298233 0.078321 O\n0.965861 0.995623 0.700307 O\n0.656837 0.713057 0.607921 O\n0.960991 0.365354 0.404173 O\n0.968963 0.684160 0.298913 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cr-Li-Mg-O-S",
"density": 2.7277304402287403,
"density_atomic": 0.07674560631809728,
"volume": 469.08222798822146,
"volume_molar": 7.846886680443005,
"formula_full": "Li2 Mg1 Cr3 S6 O24",
"formula_reduced": "Li2MgCr3(SO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -254.21934384,
"energy_per_atom": -7.06164844,
"energy_above_hull": null,
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"energy_uncorrected": -231.73434384,
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"updated_at": "2021-11-28T01:39:12.763000Z",
"spacegroup": 1
},
{
"id": "mp-31979",
"created_at": "2022-09-04T14:48:26.488273Z",
"structure_string": "Li4 Mn2 P8 O24\n1.0\n9.542428 0.000000 0.000000\n0.000000 7.613111 0.000000\n0.000000 4.816354 7.306755\nLi Mn P O\n4 2 8 24\ndirect\n0.652923 0.782460 0.334874 Li\n0.152923 0.217540 0.165126 Li\n0.347077 0.217540 0.665126 Li\n0.847077 0.782460 0.834874 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.397968 0.546393 0.271417 P\n0.788289 0.214133 0.616737 P\n0.288289 0.785867 0.883263 P\n0.102032 0.546393 0.771417 P\n0.211711 0.785867 0.383263 P\n0.897968 0.453607 0.228583 P\n0.711711 0.214133 0.116737 P\n0.602032 0.453607 0.728583 P\n0.325083 0.896735 0.415914 O\n0.358953 0.600040 0.070413 O\n0.969113 0.652878 0.763838 O\n0.764308 0.354882 0.188843 O\n0.883946 0.689032 0.100043 O\n0.264308 0.645118 0.311157 O\n0.174917 0.896735 0.915914 O\n0.599879 0.071012 0.248776 O\n0.530887 0.652878 0.263838 O\n0.099879 0.928988 0.251224 O\n0.900121 0.071012 0.748776 O\n0.141047 0.600040 0.570413 O\n0.825083 0.103265 0.084086 O\n0.400121 0.928988 0.751224 O\n0.235692 0.645118 0.811157 O\n0.469113 0.347122 0.736162 O\n0.735692 0.354882 0.688843 O\n0.674917 0.103265 0.584086 O\n0.858953 0.399960 0.429587 O\n0.641047 0.399960 0.929587 O\n0.030887 0.347122 0.236162 O\n0.116054 0.310968 0.899957 O\n0.383946 0.310968 0.399957 O\n0.616054 0.689032 0.600043 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.4069362669715266,
"density_atomic": 0.07158763209886922,
"volume": 530.8179483785474,
"volume_molar": 8.412264218605333,
"formula_full": "Li4 Mn2 P8 O24",
"formula_reduced": "Li2Mn(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -287.20137889,
"energy_per_atom": -7.557931023421053,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:10.614000Z",
"spacegroup": 14
},
{
"id": "mp-1095846",
"created_at": "2022-09-04T14:48:26.481888Z",
"structure_string": "Ba2 Na1 Pb1\n1.0\n-7.024843 7.095905 10.181357\n7.024843 -7.095905 10.181357\n7.024843 7.095905 -10.181357\nBa Na Pb\n2 1 1\ndirect\n0.000000 0.270269 0.270269 Ba\n0.000000 0.729731 0.729731 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Na",
"Pb"
],
"chemical_system": "Ba-Na-Pb",
"density": 0.41294862640053787,
"density_atomic": 0.0019703796754697175,
"volume": 2030.0656009590857,
"volume_molar": 305.63352002524016,
"formula_full": "Ba2 Na1 Pb1",
"formula_reduced": "Ba2NaPb",
"formula_anonymous": "ABC2",
"energy": -4.79450991,
"energy_per_atom": -1.1986274775,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -4.79450991,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:41.141000Z",
"spacegroup": 71
},
{
"id": "mp-30803",
"created_at": "2022-09-04T14:48:26.478514Z",
"structure_string": "Pu2 Ni4\n1.0\n0.000000 3.450565 3.450565\n3.450565 0.000000 3.450565\n3.450565 3.450565 0.000000\nPu Ni\n2 4\ndirect\n0.750000 0.750000 0.750000 Pu\n0.500000 0.500000 0.500000 Pu\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pu",
"Ni"
],
"chemical_system": "Ni-Pu",
"density": 14.606654085676064,
"density_atomic": 0.07302147751409453,
"volume": 82.16760608331823,
"volume_molar": 8.247081495766244,
"formula_full": "Pu2 Ni4",
"formula_reduced": "PuNi2",
"formula_anonymous": "AB2",
"energy": -50.6297268,
"energy_per_atom": -8.4382878,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:12.173000Z",
"spacegroup": 227
},
{
"id": "mp-27505",
"created_at": "2022-09-04T14:48:26.474815Z",
"structure_string": "Fe6 Sn4\n1.0\n6.775989 -2.665329 0.000000\n6.775989 2.665329 0.000000\n5.727585 0.000000 4.495862\nFe Sn\n6 4\ndirect\n0.127853 0.606747 0.606747 Fe\n0.606747 0.606747 0.127853 Fe\n0.606747 0.127853 0.606747 Fe\n0.393253 0.872147 0.393253 Fe\n0.872147 0.393253 0.393253 Fe\n0.393253 0.393253 0.872147 Fe\n0.105112 0.105112 0.105112 Sn\n0.894888 0.894888 0.894888 Sn\n0.330732 0.330732 0.330732 Sn\n0.669268 0.669268 0.669268 Sn\n",
"nsites": 10,
"nelements": 2,
"elements": [
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],
"chemical_system": "Fe-Sn",
"density": 8.281697703976938,
"density_atomic": 0.061579125239042826,
"volume": 162.39269332230998,
"volume_molar": 9.779516575824628,
"formula_full": "Fe6 Sn4",
"formula_reduced": "Fe3Sn2",
"formula_anonymous": "A2B3",
"energy": -66.87573391,
"energy_per_atom": -6.687573390999999,
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"updated_at": "2021-11-28T01:39:21.409000Z",
"spacegroup": 166
},
{
"id": "mp-1359496",
"created_at": "2022-09-04T14:48:26.471554Z",
"structure_string": "Mg4 Mo4 As4 O20\n1.0\n6.625833 0.000000 0.000000\n0.000000 8.133375 0.000000\n0.000000 0.000000 8.656737\nMg Mo As O\n4 4 4 20\ndirect\n0.128957 0.837414 0.676839 Mg\n0.371043 0.162586 0.176839 Mg\n0.871043 0.337414 0.823161 Mg\n0.628957 0.662586 0.323161 Mg\n0.265345 0.752274 0.004501 Mo\n0.234655 0.247726 0.504501 Mo\n0.734655 0.252274 0.495499 Mo\n0.765345 0.747726 0.995499 Mo\n0.473565 0.092033 0.823950 As\n0.026435 0.907967 0.323950 As\n0.526435 0.592033 0.676050 As\n0.973565 0.407967 0.176050 As\n0.513872 0.907009 0.921532 O\n0.986128 0.092991 0.421532 O\n0.486128 0.407009 0.578468 O\n0.013872 0.592991 0.078468 O\n0.406704 0.228830 0.961628 O\n0.093296 0.771170 0.461628 O\n0.593296 0.728830 0.538372 O\n0.906704 0.271170 0.038372 O\n0.693861 0.149747 0.733896 O\n0.806139 0.850253 0.233896 O\n0.306139 0.649747 0.766104 O\n0.193861 0.350253 0.266104 O\n0.288434 0.059573 0.686203 O\n0.211566 0.940427 0.186203 O\n0.711566 0.559573 0.813797 O\n0.788434 0.440427 0.313797 O\n0.013319 0.846592 0.881017 O\n0.486681 0.153408 0.381017 O\n0.986681 0.346592 0.618983 O\n0.513319 0.653408 0.118983 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.06859373840446364,
"volume": 466.514885240861,
"volume_molar": 8.779432204861598,
"formula_full": "Mg4 Mo4 As4 O20",
"formula_reduced": "MgMoAsO5",
"formula_anonymous": "ABCD5",
"energy": -233.00798172,
"energy_per_atom": -7.28149942875,
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"updated_at": "2021-11-28T01:39:43.148000Z",
"spacegroup": 19
},
{
"id": "mp-1216519",
"created_at": "2022-09-04T14:48:26.470862Z",
"structure_string": "Tl1 Hg1\n1.0\n5.872553 -1.727203 0.000000\n5.872553 1.727203 0.000000\n5.364557 0.000000 2.948158\nTl Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
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"elements": [
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],
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"density": 11.244092489730491,
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"volume": 59.80687069179739,
"volume_molar": 18.008269686056124,
"formula_full": "Tl1 Hg1",
"formula_reduced": "TlHg",
"formula_anonymous": "AB",
"energy": -2.6404224,
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"energy_above_hull": null,
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"energy_uncorrected": -2.6404224,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:36.633000Z",
"spacegroup": 166
},
{
"id": "mp-772561",
"created_at": "2022-09-04T14:48:26.464159Z",
"structure_string": "Li4 Cu2 Sb2 P4 O16\n1.0\n6.556586 0.000000 0.000000\n0.000000 4.799473 0.000000\n0.000000 0.538243 10.649009\nLi Cu Sb P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.967157 0.708640 Cu\n0.750000 0.032843 0.291360 Cu\n0.750000 0.476131 0.786478 Sb\n0.250000 0.523869 0.213522 Sb\n0.250000 0.409270 0.916024 P\n0.750000 0.910574 0.586171 P\n0.250000 0.089426 0.413829 P\n0.750000 0.590730 0.083976 P\n0.750000 0.741233 0.944748 O\n0.250000 0.727028 0.922009 O\n0.058770 0.286067 0.852652 O\n0.441230 0.286067 0.852652 O\n0.562500 0.782470 0.665994 O\n0.937500 0.782470 0.665994 O\n0.750000 0.231026 0.576428 O\n0.250000 0.222159 0.542977 O\n0.750000 0.777841 0.457023 O\n0.250000 0.768974 0.423572 O\n0.062500 0.217530 0.334006 O\n0.437500 0.217530 0.334006 O\n0.558770 0.713933 0.147348 O\n0.941230 0.713933 0.147348 O\n0.750000 0.272972 0.077991 O\n0.250000 0.258767 0.055252 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cu-Li-O-P-Sb",
"density": 3.856506842422742,
"density_atomic": 0.08355597713481565,
"volume": 335.10469220918384,
"volume_molar": 7.207312949357787,
"formula_full": "Li4 Cu2 Sb2 P4 O16",
"formula_reduced": "Li2CuSb(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -187.79465619,
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"updated_at": "2021-11-28T01:39:11.693000Z",
"spacegroup": 11
},
{
"id": "mp-1205363",
"created_at": "2022-09-04T14:48:26.462529Z",
"structure_string": "Ba4 Nd2 Ga2 Se10\n1.0\n7.438302 0.000000 0.000000\n-2.713904 8.519871 0.000000\n-2.154213 -3.100230 8.881352\nBa Nd Ga Se\n4 2 2 10\ndirect\n0.635048 0.978630 0.294747 Ba\n0.364952 0.021370 0.705253 Ba\n0.338344 0.508674 0.704004 Ba\n0.661656 0.491326 0.295996 Ba\n0.997040 0.731511 0.997177 Nd\n0.002960 0.268489 0.002823 Nd\n0.803716 0.870702 0.686358 Ga\n0.196284 0.129298 0.313642 Ga\n0.988201 0.686893 0.678817 Se\n0.011799 0.313107 0.321183 Se\n0.981817 0.147077 0.683175 Se\n0.018183 0.852923 0.316825 Se\n0.703998 0.904729 0.920142 Se\n0.296002 0.095271 0.079858 Se\n0.698122 0.408226 0.944672 Se\n0.301878 0.591774 0.055328 Se\n0.488216 0.739465 0.491802 Se\n0.511784 0.260535 0.508198 Se\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.212666251194766,
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"volume": 562.8412374724637,
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"formula_full": "Ba4 Nd2 Ga2 Se10",
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"formula_anonymous": "ABC2D5",
"energy": -92.51759506,
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"spacegroup": 2
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{
"id": "mp-1209662",
"created_at": "2022-09-04T14:48:26.461449Z",
"structure_string": "Rb8 Mg8 Be12 F48\n1.0\n10.104415 0.000000 0.000000\n0.000000 10.104415 0.000000\n0.000000 0.000000 10.104415\nRb Mg Be F\n8 8 12 48\ndirect\n0.048592 0.048592 0.048592 Rb\n0.451408 0.951408 0.548592 Rb\n0.951408 0.548592 0.451408 Rb\n0.548592 0.451408 0.951408 Rb\n0.816189 0.816189 0.816189 Rb\n0.683811 0.183811 0.316189 Rb\n0.183811 0.316189 0.683811 Rb\n0.316189 0.683811 0.183811 Rb\n0.334695 0.334695 0.334695 Mg\n0.165305 0.665305 0.834695 Mg\n0.665305 0.834695 0.165305 Mg\n0.834695 0.165305 0.665305 Mg\n0.598748 0.598748 0.598748 Mg\n0.901252 0.401252 0.098748 Mg\n0.401252 0.098748 0.901252 Mg\n0.098748 0.901252 0.401252 Mg\n0.019599 0.215211 0.375739 Be\n0.480401 0.784789 0.875739 Be\n0.980401 0.715211 0.124261 Be\n0.375739 0.019599 0.215211 Be\n0.519599 0.284789 0.624261 Be\n0.875739 0.480401 0.784789 Be\n0.124261 0.980401 0.715211 Be\n0.624261 0.519599 0.284789 Be\n0.215211 0.375739 0.019599 Be\n0.715211 0.124261 0.980401 Be\n0.284789 0.624261 0.519599 Be\n0.784789 0.875739 0.480401 Be\n0.013450 0.067520 0.331620 F\n0.486550 0.932480 0.831620 F\n0.986550 0.567520 0.168380 F\n0.331620 0.013450 0.067520 F\n0.513450 0.432480 0.668380 F\n0.831620 0.486550 0.932480 F\n0.168380 0.986550 0.567520 F\n0.668380 0.513450 0.432480 F\n0.067520 0.331620 0.013450 F\n0.567520 0.168380 0.986550 F\n0.432480 0.668380 0.513450 F\n0.932480 0.831620 0.486550 F\n0.267748 0.494404 0.436590 F\n0.232252 0.505596 0.936590 F\n0.732252 0.994404 0.063410 F\n0.436590 0.267748 0.494404 F\n0.767748 0.005596 0.563410 F\n0.936590 0.232252 0.505596 F\n0.063410 0.732252 0.994404 F\n0.563410 0.767748 0.005596 F\n0.494404 0.436590 0.267748 F\n0.994404 0.063410 0.732252 F\n0.005596 0.563410 0.767748 F\n0.505596 0.936590 0.232252 F\n0.045676 0.806765 0.231892 F\n0.454324 0.193235 0.731892 F\n0.954324 0.306765 0.268108 F\n0.231892 0.045676 0.806765 F\n0.545676 0.693235 0.768108 F\n0.731892 0.454324 0.193235 F\n0.268108 0.954324 0.306765 F\n0.768108 0.545676 0.693235 F\n0.806765 0.231892 0.045676 F\n0.306765 0.268108 0.954324 F\n0.693235 0.768108 0.545676 F\n0.193235 0.731892 0.454324 F\n0.164836 0.257468 0.400013 F\n0.335164 0.742532 0.900013 F\n0.835164 0.757468 0.099987 F\n0.400013 0.164836 0.257468 F\n0.664836 0.242532 0.599987 F\n0.900013 0.335164 0.742532 F\n0.099987 0.835164 0.757468 F\n0.599987 0.664836 0.242532 F\n0.257468 0.400013 0.164836 F\n0.757468 0.099987 0.835164 F\n0.242532 0.599987 0.664836 F\n0.742532 0.900013 0.335164 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"Mg",
"Be",
"F"
],
"chemical_system": "Be-F-Mg-Rb",
"density": 3.055409500167893,
"density_atomic": 0.07366820154808698,
"volume": 1031.6527131504756,
"volume_molar": 8.174681386879035,
"formula_full": "Rb8 Mg8 Be12 F48",
"formula_reduced": "Rb2Mg2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -428.63412511,
"energy_per_atom": -5.63992269881579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.45812511,
"band_gap": 7.1687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.613000Z",
"spacegroup": 198
},
{
"id": "mp-1215357",
"created_at": "2022-09-04T14:48:26.459187Z",
"structure_string": "Zr4 Al4 Co4\n1.0\n2.608987 -4.450436 0.000000\n2.608987 4.450436 0.000000\n0.000000 0.000000 8.167613\nZr Al Co\n4 4 4\ndirect\n0.665657 0.334343 0.288728 Zr\n0.330444 0.669556 0.172706 Zr\n0.330444 0.669556 0.827294 Zr\n0.665657 0.334343 0.711272 Zr\n0.006919 0.993081 0.234285 Al\n0.006919 0.993081 0.765715 Al\n0.656829 0.833561 0.500000 Al\n0.166439 0.343171 0.500000 Al\n0.166856 0.833144 0.500000 Co\n0.349119 0.173907 0.000000 Co\n0.826093 0.650881 0.000000 Co\n0.830326 0.169674 0.000000 Co\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Al",
"Co"
],
"chemical_system": "Al-Co-Zr",
"density": 6.20330310042499,
"density_atomic": 0.06326763836694868,
"volume": 189.67042724750823,
"volume_molar": 9.518516757448616,
"formula_full": "Zr4 Al4 Co4",
"formula_reduced": "ZrAlCo",
"formula_anonymous": "ABC",
"energy": -83.3843294,
"energy_per_atom": -6.948694116666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.3843294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.480000Z",
"spacegroup": 38
}
]
}