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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=52",
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"results": [
{
"id": "mp-775171",
"created_at": "2022-09-04T14:47:38.644122Z",
"structure_string": "Li4 Mn2 Cr1 Ni3 P6 O24\n1.0\n8.473544 0.000000 0.000000\n3.964970 7.578329 0.000000\n3.958597 2.443711 7.178580\nLi Mn Cr Ni P O\n4 2 1 3 6 24\ndirect\n0.251753 0.644652 0.854696 Li\n0.735484 0.359494 0.143024 Li\n0.359405 0.143265 0.736052 Li\n0.143623 0.734963 0.359213 Li\n0.984729 0.002866 0.996165 Mn\n0.511724 0.501146 0.495741 Mn\n0.144896 0.144526 0.148662 Cr\n0.855762 0.854769 0.853640 Ni\n0.644741 0.645943 0.644233 Ni\n0.353813 0.349934 0.354029 Ni\n0.952483 0.547673 0.251710 P\n0.548618 0.250366 0.953117 P\n0.251017 0.951628 0.549423 P\n0.751823 0.043385 0.457854 P\n0.452238 0.750864 0.043167 P\n0.048491 0.457460 0.752674 P\n0.885493 0.493554 0.699391 O\n0.693194 0.888277 0.484913 O\n0.951597 0.732190 0.082840 O\n0.463437 0.694971 0.892042 O\n0.987206 0.386243 0.191247 O\n0.758298 0.565200 0.405130 O\n0.739296 0.094071 0.930907 O\n0.544387 0.416857 0.766464 O\n0.811774 0.014395 0.611910 O\n0.402400 0.753612 0.569548 O\n0.909579 0.069052 0.257232 O\n0.614751 0.805790 0.002763 O\n0.386460 0.186942 0.990585 O\n0.097370 0.926612 0.744969 O\n0.596100 0.242710 0.431753 O\n0.188696 0.985763 0.389709 O\n0.432189 0.594633 0.241863 O\n0.253245 0.910952 0.071676 O\n0.246317 0.429436 0.595086 O\n0.033503 0.608208 0.810419 O\n0.523191 0.312494 0.107450 O\n0.068708 0.257322 0.911757 O\n0.314355 0.105001 0.523645 O\n0.107858 0.519784 0.316303 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Cr",
"Ni",
"P",
"O"
],
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"density": 3.3700511077516064,
"density_atomic": 0.08677265828108181,
"volume": 460.974698624864,
"volume_molar": 6.940136304793773,
"formula_full": "Li4 Mn2 Cr1 Ni3 P6 O24",
"formula_reduced": "Li4Mn2CrNi3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -299.11221291000004,
"energy_per_atom": -7.477805322750001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -269.66621291,
"band_gap": 3.5709,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.161000Z",
"spacegroup": 1
},
{
"id": "mp-1202315",
"created_at": "2022-09-04T14:42:22.519132Z",
"structure_string": "Ti2 Si14 H84 C28 Cl4 O4\n1.0\n18.594539 0.000000 0.000000\n0.000000 9.773574 0.000000\n0.000000 2.032197 10.233890\nTi Si H C Cl O\n2 14 84 28 4 4\ndirect\n0.734761 0.347608 0.405960 Ti\n0.234761 0.652392 0.594040 Ti\n0.755761 0.252518 0.116835 Si\n0.255761 0.747482 0.883165 Si\n0.891838 0.177172 0.419732 Si\n0.391838 0.822828 0.580268 Si\n0.765864 0.466010 0.957666 Si\n0.265864 0.533990 0.042334 Si\n0.868188 0.139284 0.198861 Si\n0.368188 0.860716 0.801139 Si\n0.993390 0.327259 0.435344 Si\n0.493390 0.672741 0.564656 Si\n0.664345 0.099035 0.059496 Si\n0.164345 0.900965 0.940504 Si\n0.882294 0.970549 0.589101 Si\n0.382294 0.029451 0.410899 Si\n0.680395 0.659161 0.877516 H\n0.180395 0.340839 0.122484 H\n0.632360 0.502160 0.936677 H\n0.132360 0.497840 0.063323 H\n0.670361 0.598617 0.048846 H\n0.170361 0.401383 0.951154 H\n0.832350 0.363240 0.790661 H\n0.332350 0.636760 0.209339 H\n0.738145 0.370326 0.757804 H\n0.238145 0.629674 0.242196 H\n0.791036 0.524043 0.719219 H\n0.291036 0.475957 0.280781 H\n0.833235 0.687897 0.935423 H\n0.333235 0.312103 0.064577 H\n0.834414 0.598432 0.100663 H\n0.334414 0.401568 0.899337 H\n0.892761 0.544738 0.983683 H\n0.392761 0.455262 0.016317 H\n0.934686 0.186766 0.986659 H\n0.434686 0.813234 0.013341 H\n0.952301 0.321366 0.075824 H\n0.452301 0.678634 0.924176 H\n0.995699 0.156649 0.120068 H\n0.495699 0.843351 0.879932 H\n0.916462 0.896665 0.233324 H\n0.416462 0.103335 0.766676 H\n0.822189 0.892266 0.263115 H\n0.322189 0.107734 0.736885 H\n0.855553 0.926536 0.099965 H\n0.355553 0.073464 0.900035 H\n0.025604 0.568820 0.328152 H\n0.525604 0.431180 0.671848 H\n0.985843 0.478952 0.212689 H\n0.485843 0.521048 0.787311 H\n0.930799 0.544471 0.327274 H\n0.430799 0.455529 0.672726 H\n0.043256 0.447477 0.604738 H\n0.543257 0.552523 0.395262 H\n0.948634 0.425047 0.624986 H\n0.448634 0.574953 0.375014 H\n0.008005 0.281975 0.678957 H\n0.508005 0.718025 0.321043 H\n0.084835 0.136892 0.470032 H\n0.584835 0.863108 0.529968 H\n0.079728 0.217704 0.301846 H\n0.579728 0.782296 0.698154 H\n0.125657 0.302060 0.415053 H\n0.625657 0.697940 0.584947 H\n0.651446 0.953177 0.890534 H\n0.151446 0.046823 0.109466 H\n0.716207 0.086311 0.841217 H\n0.216207 0.913689 0.158783 H\n0.739356 0.934954 0.959332 H\n0.239356 0.065046 0.040668 H\n0.560937 0.261432 0.071233 H\n0.060937 0.738568 0.928767 H\n0.586933 0.264993 0.905808 H\n0.086933 0.735007 0.094192 H\n0.535954 0.122952 0.992005 H\n0.035954 0.877048 0.007995 H\n0.598448 0.894959 0.185607 H\n0.098448 0.105041 0.814393 H\n0.687794 0.900039 0.244627 H\n0.187794 0.099961 0.755373 H\n0.621550 0.015237 0.287509 H\n0.121550 0.984763 0.712491 H\n0.956237 0.050094 0.761782 H\n0.456237 0.949906 0.238218 H\n0.864474 0.100811 0.771637 H\n0.364474 0.899189 0.228363 H\n0.890964 0.925154 0.832098 H\n0.390964 0.074846 0.167902 H\n0.779587 0.814531 0.672148 H\n0.279587 0.185469 0.327852 H\n0.748242 0.983672 0.600561 H\n0.248242 0.016328 0.399439 H\n0.775390 0.864988 0.499531 H\n0.275390 0.135012 0.500469 H\n0.934195 0.785940 0.480371 H\n0.434195 0.214060 0.519629 H\n0.002843 0.865338 0.560050 H\n0.502843 0.134662 0.439950 H\n0.943321 0.742691 0.653086 H\n0.443321 0.257309 0.346914 H\n0.678584 0.564991 0.955402 C\n0.178584 0.435009 0.044598 C\n0.783538 0.426306 0.791055 C\n0.283538 0.573694 0.208945 C\n0.838930 0.584101 0.999230 C\n0.338930 0.415899 0.000770 C\n0.944982 0.208944 0.084618 C\n0.444982 0.791056 0.915382 C\n0.864657 0.945098 0.199547 C\n0.364657 0.054902 0.800453 C\n0.982648 0.495537 0.313480 C\n0.482648 0.504463 0.686520 C\n0.998413 0.373822 0.602458 C\n0.498413 0.626178 0.397542 C\n0.078793 0.236884 0.402168 C\n0.578793 0.763116 0.597832 C\n0.696472 0.010239 0.925118 C\n0.196472 0.989761 0.074882 C\n0.579315 0.197723 0.001777 C\n0.079315 0.802277 0.998223 C\n0.641158 0.964694 0.208924 C\n0.141158 0.035306 0.791076 C\n0.900261 0.017166 0.753912 C\n0.400261 0.982834 0.246088 C\n0.787380 0.902828 0.589617 C\n0.287380 0.097172 0.410383 C\n0.947025 0.828791 0.567432 C\n0.447025 0.171209 0.432568 C\n0.737856 0.580618 0.389085 Cl\n0.237856 0.419382 0.610915 Cl\n0.647284 0.260822 0.548479 Cl\n0.147284 0.739178 0.451521 Cl\n0.719183 0.308076 0.249479 O\n0.219183 0.691924 0.750521 O\n0.819417 0.272661 0.456543 O\n0.319417 0.727339 0.543457 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Ti",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 0.9961385600739311,
"density_atomic": 0.07312389940323359,
"volume": 1859.857052344038,
"volume_molar": 8.235530119628297,
"formula_full": "Ti2 Si14 H84 C28 Cl4 O4",
"formula_reduced": "TiSi7H42C14(ClO)2",
"formula_anonymous": "AB2C2D7E14F42",
"energy": -713.50807434,
"energy_per_atom": -5.2463828995588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -710.76007434,
"band_gap": 2.4531,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.363000Z",
"spacegroup": 4
},
{
"id": "mp-1194882",
"created_at": "2022-09-04T14:47:39.037438Z",
"structure_string": "Ba4 Mn4 P4 Cl4 O16 F4\n1.0\n8.710321 0.000000 0.000000\n0.000000 7.346113 0.000000\n0.000000 2.725395 8.640758\nBa Mn P Cl O F\n4 4 4 4 16 4\ndirect\n0.768308 0.041972 0.115416 Ba\n0.268308 0.958028 0.384584 Ba\n0.231692 0.958028 0.884584 Ba\n0.731692 0.041972 0.615416 Ba\n0.998592 0.388677 0.774002 Mn\n0.498592 0.611323 0.725998 Mn\n0.001408 0.611323 0.225998 Mn\n0.501408 0.388677 0.274002 Mn\n0.751450 0.552742 0.987909 P\n0.251450 0.447258 0.512091 P\n0.248550 0.447258 0.012091 P\n0.748550 0.552742 0.487909 P\n0.033843 0.767623 0.672463 Cl\n0.533843 0.232377 0.827537 Cl\n0.966157 0.232377 0.327537 Cl\n0.466157 0.767623 0.172463 Cl\n0.651510 0.411172 0.112044 O\n0.151510 0.588828 0.387956 O\n0.348490 0.588828 0.887956 O\n0.848490 0.411172 0.612044 O\n0.853743 0.417022 0.928781 O\n0.353743 0.582978 0.571219 O\n0.146257 0.582978 0.071219 O\n0.646257 0.417022 0.428781 O\n0.655124 0.686871 0.856070 O\n0.155124 0.313129 0.643930 O\n0.344876 0.313129 0.143930 O\n0.844876 0.686871 0.356070 O\n0.846049 0.683836 0.059313 O\n0.346049 0.316164 0.440687 O\n0.153951 0.316164 0.940687 O\n0.653951 0.683836 0.559313 O\n0.930209 0.091722 0.844240 F\n0.430209 0.908278 0.655760 F\n0.069791 0.908278 0.155760 F\n0.569791 0.091722 0.344240 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"Mn",
"P",
"Cl",
"O",
"F"
],
"chemical_system": "Ba-Cl-F-Mn-O-P",
"density": 4.104828031440691,
"density_atomic": 0.06511167891972104,
"volume": 552.8962022986066,
"volume_molar": 9.248940988643456,
"formula_full": "Ba4 Mn4 P4 Cl4 O16 F4",
"formula_reduced": "BaMnPClO4F",
"formula_anonymous": "ABCDEF4",
"energy": -262.72567218,
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"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.739000Z",
"spacegroup": 14
},
{
"id": "mp-776566",
"created_at": "2022-09-04T14:47:40.158592Z",
"structure_string": "Li4 Mn3 Nb1 Cr2 P6 O24\n1.0\n8.553471 0.000000 0.000000\n3.907179 7.695234 0.000000\n4.090170 2.601094 7.516355\nLi Mn Nb Cr P O\n4 3 1 2 6 24\ndirect\n0.256464 0.644344 0.844545 Li\n0.701359 0.357944 0.160790 Li\n0.360679 0.145802 0.695552 Li\n0.148766 0.704414 0.355678 Li\n0.847798 0.850927 0.846918 Mn\n0.653591 0.649747 0.647004 Mn\n0.341678 0.340289 0.341248 Mn\n0.152176 0.151407 0.152777 Nb\n0.992885 0.997260 0.999899 Cr\n0.506374 0.498511 0.497721 Cr\n0.253542 0.938604 0.557037 P\n0.749878 0.059412 0.452849 P\n0.430771 0.749206 0.045684 P\n0.067540 0.450393 0.756332 P\n0.940176 0.563699 0.254961 P\n0.569353 0.250283 0.950116 P\n0.902941 0.500853 0.700955 O\n0.694459 0.904012 0.476237 O\n0.940332 0.742267 0.093698 O\n0.432831 0.702225 0.899695 O\n0.003508 0.397703 0.187229 O\n0.749284 0.565845 0.395408 O\n0.756466 0.099318 0.924533 O\n0.549311 0.409306 0.777333 O\n0.817791 0.022403 0.598655 O\n0.399797 0.745414 0.567113 O\n0.899703 0.098616 0.258703 O\n0.590557 0.817460 0.990219 O\n0.402715 0.173277 0.011911 O\n0.104630 0.914383 0.740642 O\n0.593195 0.251580 0.431590 O\n0.188273 0.992824 0.395787 O\n0.423119 0.593432 0.230147 O\n0.232663 0.902963 0.090816 O\n0.255969 0.425913 0.600370 O\n0.054305 0.586753 0.827033 O\n0.540687 0.310360 0.099598 O\n0.087651 0.248499 0.904687 O\n0.323322 0.088405 0.528697 O\n0.083464 0.530947 0.332835 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-Nb-O-P",
"density": 3.219839713970732,
"density_atomic": 0.0808515759760568,
"volume": 494.73370824392475,
"volume_molar": 7.448390074404218,
"formula_full": "Li4 Mn3 Nb1 Cr2 P6 O24",
"formula_reduced": "Li4Mn3NbCr2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -317.65732189,
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"energy_above_hull": null,
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"energy_uncorrected": -292.16732189,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:15.399000Z",
"spacegroup": 1
},
{
"id": "mp-699459",
"created_at": "2022-09-04T14:47:40.071813Z",
"structure_string": "Cs2 Li2 H8 S4 N4 O12\n1.0\n-5.595736 0.000000 0.000000\n-0.469126 -8.038934 0.000000\n2.334421 2.525255 9.376918\nCs Li H S N O\n2 2 8 4 4 12\ndirect\n0.802875 0.242026 0.085028 Cs\n0.197125 0.757974 0.914972 Cs\n0.645508 0.387326 0.708751 Li\n0.354492 0.612674 0.291249 Li\n0.098471 0.270418 0.504546 H\n0.901529 0.729582 0.495454 H\n0.200622 0.464638 0.512449 H\n0.799378 0.535362 0.487551 H\n0.286230 0.031232 0.645528 H\n0.713770 0.968768 0.354472 H\n0.981686 0.046953 0.640412 H\n0.018314 0.953047 0.359588 H\n0.392217 0.256179 0.383704 S\n0.607783 0.743821 0.616296 S\n0.198252 0.251618 0.814847 S\n0.801748 0.748382 0.185153 S\n0.149282 0.344831 0.445564 N\n0.850718 0.655169 0.554436 N\n0.140127 0.114073 0.653262 N\n0.859873 0.885927 0.346738 N\n0.316545 0.080775 0.299989 O\n0.683455 0.919225 0.700011 O\n0.437811 0.368092 0.296706 O\n0.562189 0.631908 0.703294 O\n0.604764 0.257515 0.504496 O\n0.395236 0.742485 0.495504 O\n0.416670 0.348126 0.819418 O\n0.583330 0.651874 0.180582 O\n0.243213 0.157260 0.925520 O\n0.756787 0.842740 0.074480 O\n0.977445 0.359947 0.816655 O\n0.022555 0.640053 0.183345 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"Li",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cs-H-Li-N-O-S",
"density": 2.6141165086073865,
"density_atomic": 0.07586372796210931,
"volume": 421.80895745042517,
"volume_molar": 7.938102861235348,
"formula_full": "Cs2 Li2 H8 S4 N4 O12",
"formula_reduced": "CsLiH4S2(NO3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -188.73597927,
"energy_per_atom": -5.8979993521875,
"energy_above_hull": null,
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"energy_uncorrected": -179.04797927,
"band_gap": 5.5265,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.869000Z",
"spacegroup": 2
},
{
"id": "mp-1218589",
"created_at": "2022-09-04T14:43:54.889144Z",
"structure_string": "Sr4 Ca1 Pr2 Cu4 Hg1 O14\n1.0\n-2.691752 2.691752 12.460173\n2.691752 -2.691752 12.460173\n2.691752 2.691752 -12.460173\nSr Ca Pr Cu Hg O\n4 1 2 4 1 14\ndirect\n0.604912 0.104912 0.500000 Sr\n0.106494 0.606494 0.500000 Sr\n0.895088 0.395088 0.500000 Sr\n0.393506 0.893506 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.176717 0.176717 0.000000 Cu\n0.678650 0.678650 0.000000 Cu\n0.321350 0.321350 0.000000 Cu\n0.823283 0.823283 0.000000 Cu\n0.500000 0.500000 0.000000 Hg\n0.437478 0.935302 0.999942 O\n0.935361 0.437536 0.000058 O\n0.562464 0.064639 0.999942 O\n0.064698 0.562522 0.000058 O\n0.935361 0.935302 0.497824 O\n0.437478 0.437536 0.502176 O\n0.064698 0.064639 0.502176 O\n0.562464 0.562522 0.497824 O\n0.000028 0.500028 0.500000 O\n0.499972 0.999972 0.500000 O\n0.090604 0.090604 0.000000 O\n0.586200 0.586200 0.000000 O\n0.413800 0.413800 0.000000 O\n0.909396 0.909396 0.000000 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Ca",
"Pr",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ca-Cu-Hg-O-Pr-Sr",
"density": 6.2129082882913815,
"density_atomic": 0.07199779494201305,
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"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.156986 3.197605 -1.972043\n4.320978 -3.402122 -1.957759\n0.054000 0.013561 -8.314844\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.591300 0.400361 0.526275 K\n0.134910 0.858271 0.496616 Li\n0.004193 0.485039 0.975022 Ni\n0.501954 0.003801 0.000466 Ni\n0.668697 0.690480 0.806703 H\n0.296234 0.338409 0.205226 H\n0.470828 0.491244 0.014679 H\n0.903910 0.942189 0.257122 Se\n0.111944 0.034383 0.748514 Se\n0.787848 0.837959 0.476313 O\n0.190712 0.167020 0.523893 O\n0.234793 0.849902 0.231391 O\n0.807241 0.256195 0.205324 O\n0.777826 0.159036 0.802820 O\n0.153064 0.709159 0.738945 O\n0.633620 0.657423 0.935187 O\n0.338624 0.362764 0.076619 O\n0.806854 0.810714 0.146759 O\n0.218925 0.198175 0.863127 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Li",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-Ni-O-Se",
"density": 3.4702411455975417,
"density_atomic": 0.08197706643507364,
"volume": 231.77213855350777,
"volume_molar": 7.346128645344456,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -106.50258944,
"energy_per_atom": -5.605399444210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.55058944,
"band_gap": 0.2227000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9993001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.110000Z",
"spacegroup": 1
},
{
"id": "mp-1228185",
"created_at": "2022-09-04T14:47:58.860181Z",
"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 S\n0.557582 0.739958 0.083975 S\n0.442204 0.239680 0.415510 S\n0.059118 0.758960 0.915838 S\n0.034304 0.450128 0.686016 S\n0.465232 0.549976 0.185896 S\n0.534718 0.050051 0.314078 S\n0.966349 0.950061 0.813821 S\n0.243094 0.913952 0.650124 S\n0.254362 0.087280 0.149876 S\n0.745647 0.587377 0.350030 S\n0.753591 0.412738 0.850140 S\n0.150656 0.463537 0.540075 S\n0.349473 0.536374 0.039972 S\n0.650679 0.036443 0.459825 S\n0.849801 0.963891 0.960315 S\n0.787402 0.514957 0.574417 S\n0.712511 0.485020 0.074180 S\n0.287272 0.985033 0.425631 S\n0.212247 0.014816 0.925715 S\n0.558872 0.803691 0.692155 S\n0.936330 0.193842 0.194212 S\n0.063948 0.693696 0.305551 S\n0.435050 0.306350 0.805965 S\n0.258839 0.663982 0.732738 S\n0.241481 0.336355 0.232900 S\n0.758497 0.836261 0.267061 S\n0.742141 0.163928 0.767185 S\n0.019623 0.713061 0.610561 S\n0.480439 0.286846 0.110331 S\n0.519434 0.786877 0.389498 S\n0.980502 0.213157 0.889826 S\n0.390161 0.666709 0.590051 S\n0.110222 0.334203 0.090088 S\n0.889780 0.834206 0.409986 S\n0.610509 0.165879 0.910167 S\n0.341621 0.292889 0.667134 O\n0.158495 0.707452 0.167217 O\n0.841352 0.207589 0.332698 O\n",
"nsites": 197,
"nelements": 6,
"elements": [
"Ga",
"As",
"H",
"C",
"S",
"O"
],
"chemical_system": "As-C-Ga-H-O-S",
"density": 1.8175719110411135,
"density_atomic": 0.06257356913075189,
"volume": 3148.2941238073636,
"volume_molar": 9.624096633222747,
"formula_full": "Ga8 As16 H102 C32 S36 O3",
"formula_reduced": "Ga8As16H102C32(S12O)3",
"formula_anonymous": "A3B8C16D32E36F102",
"energy": -966.6830862,
"energy_per_atom": -4.90702074213198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.5140862,
"band_gap": 2.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.385000Z",
"spacegroup": 1
}
]
}