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"results": [
{
"id": "jvasp-23790",
"created_at": "2022-09-04T14:37:53.131855Z",
"updated_at": "2022-09-04T14:37:53.131881Z",
"structure_string": "Sc4 Fe2 B4 Ir10\n1.0\n9.287181 0.000000 0.000000\n0.000000 9.287181 0.000000\n0.000000 -0.000000 3.101706\nSc Fe B Ir\n4 2 4 10\ndirect\n0.176590 0.676590 0.000000 Sc\n0.823410 0.323410 0.000000 Sc\n0.323410 0.176590 0.000000 Sc\n0.676590 0.823410 0.000000 Sc\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.124449 0.375551 0.000000 B\n0.624449 0.124449 0.000000 B\n0.375551 0.875551 0.000000 B\n0.875551 0.624449 0.000000 B\n0.214563 0.928912 0.500001 Ir\n0.500000 0.000000 0.500001 Ir\n0.714563 0.571088 0.500001 Ir\n0.571088 0.285437 0.500001 Ir\n0.428912 0.714563 0.500001 Ir\n0.285437 0.428912 0.500001 Ir\n0.000000 0.500000 0.500001 Ir\n0.928912 0.785437 0.500001 Ir\n0.785437 0.071088 0.500001 Ir\n0.071088 0.214563 0.500001 Ir\n",
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{
"id": "jvasp-12089",
"created_at": "2022-09-04T14:36:58.885069Z",
"updated_at": "2022-09-04T14:36:58.885092Z",
"structure_string": "Hg4 Br4 O12\n1.0\n4.429891 -0.000000 -1.052941\n-0.605617 8.149164 -2.547927\n-0.035961 -0.081776 9.693804\nHg Br O\n4 4 12\ndirect\n0.900604 0.017889 0.870799 Hg\n0.099395 0.982109 0.129200 Hg\n0.970194 0.517889 0.870799 Hg\n0.029806 0.482110 0.129201 Hg\n0.278326 0.662837 0.647113 Br\n0.631212 0.837161 0.352886 Br\n0.721673 0.337161 0.352886 Br\n0.368787 0.162838 0.647113 Br\n0.686936 0.047371 0.653135 O\n0.033800 0.452628 0.346864 O\n0.340309 0.215609 0.824883 O\n0.122695 0.834186 0.628822 O\n0.493873 0.665813 0.371177 O\n0.877304 0.165813 0.371177 O\n0.506126 0.334186 0.628822 O\n0.484574 0.715609 0.824883 O\n0.659691 0.784390 0.175116 O\n0.515425 0.284390 0.175116 O\n0.966199 0.547371 0.653135 O\n0.313063 0.952628 0.346864 O\n",
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"elements": [
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"volume": 348.6617128168402,
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"formula_full": "Hg4 Br4 O12",
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"spacegroup": 15
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{
"id": "jvasp-27714",
"created_at": "2022-09-04T14:36:59.919641Z",
"updated_at": "2022-09-04T14:36:59.919667Z",
"structure_string": "Mg2 Mn2 Ge4 O12\n1.0\n5.160757 -0.235039 0.900311\n1.045920 6.601814 0.573197\n-0.327658 -0.088912 6.700089\nMg Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.272505 0.727495 Mg\n0.250000 0.727495 0.272505 Mg\n0.750001 0.906036 0.093964 Mn\n0.250000 0.093964 0.906037 Mn\n0.787453 0.396634 0.207826 Ge\n0.712548 0.792173 0.603366 Ge\n0.212548 0.603366 0.792174 Ge\n0.287452 0.207826 0.396634 Ge\n0.638363 0.976992 0.785503 O\n0.861637 0.214498 0.023007 O\n0.611087 0.624066 0.146132 O\n0.888913 0.853868 0.375934 O\n0.388913 0.375934 0.853869 O\n0.899422 0.567553 0.709637 O\n0.100578 0.432447 0.290364 O\n0.399422 0.709636 0.567554 O\n0.138363 0.785502 0.976993 O\n0.600578 0.290363 0.432447 O\n0.111087 0.146132 0.624066 O\n0.361637 0.023007 0.214498 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.58640554769888,
"density_atomic": 0.08617255592787022,
"volume": 232.09245431620687,
"volume_molar": 6.988467146130336,
"formula_full": "Mg2 Mn2 Ge4 O12",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-104120",
"created_at": "2022-09-04T14:36:53.696214Z",
"updated_at": "2022-09-04T14:36:53.696246Z",
"structure_string": "H6 C11 S2 O1\n1.0\n3.814562 0.015314 0.024982\n1.455455 6.343471 2.066416\n-0.589235 -0.320522 9.595124\nH C S O\n6 11 2 1\ndirect\n0.922187 0.180550 0.200188 H\n0.530109 0.114269 0.807601 H\n0.364536 0.284515 0.528790 H\n0.096522 0.886463 0.177055 H\n0.245620 0.733707 0.974296 H\n0.791522 0.328581 0.404129 H\n0.890045 0.418837 0.310760 C\n0.962800 0.334308 0.196182 C\n0.876590 0.698866 0.434805 C\n0.940489 0.617641 0.307040 C\n0.095236 0.446206 0.077281 C\n0.188834 0.397590 0.837694 C\n0.133315 0.648351 0.066006 C\n0.029749 0.560581 0.573538 C\n0.264215 0.361912 0.609075 C\n0.354906 0.268709 0.757871 C\n0.050540 0.733537 0.180964 C\n0.620324 0.937844 0.415247 S\n0.925468 0.636410 0.731031 S\n0.223898 0.328629 0.983203 O\n",
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"elements": [
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"formula_full": "H6 C11 S2 O1",
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"formula_anonymous": "AB2C6D11",
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{
"id": "jvasp-58916",
"created_at": "2022-09-04T14:36:53.602033Z",
"updated_at": "2022-09-04T14:36:53.602053Z",
"structure_string": "Tl4 B4 S12\n1.0\n0.000000 5.793703 -0.030166\n11.824039 0.000000 0.000000\n0.000000 -2.785536 -6.299421\nTl B S\n4 4 12\ndirect\n0.279779 0.918309 0.745753 Tl\n0.220220 0.418309 0.254247 Tl\n0.720220 0.081691 0.254248 Tl\n0.779779 0.581691 0.745753 Tl\n0.363029 0.770844 0.301995 B\n0.136970 0.270844 0.698006 B\n0.636970 0.229156 0.698006 B\n0.863029 0.729156 0.301995 B\n0.791222 0.304499 0.530809 S\n0.708777 0.804499 0.469192 S\n0.174310 0.906123 0.192235 S\n0.325689 0.406123 0.807765 S\n0.825689 0.093877 0.807765 S\n0.667314 0.317996 0.946393 S\n0.332685 0.682004 0.053607 S\n0.167314 0.182004 0.946393 S\n0.291222 0.195501 0.530809 S\n0.832685 0.817996 0.053607 S\n0.674310 0.593877 0.192236 S\n0.208777 0.695501 0.469192 S\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.046239010864814335,
"volume": 432.5352040611889,
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"formula_full": "Tl4 B4 S12",
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"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-58905",
"created_at": "2022-09-04T14:37:01.199895Z",
"updated_at": "2022-09-04T14:37:01.199924Z",
"structure_string": "K4 Si4 H12\n1.0\n5.322810 0.000000 0.000000\n0.000000 6.802914 0.000000\n0.000000 0.000000 8.753093\nK Si H\n4 4 12\ndirect\n0.250000 0.346356 0.687111 K\n0.750000 0.653644 0.312889 K\n0.750000 0.846355 0.812889 K\n0.250000 0.153644 0.187111 K\n0.250000 0.846987 0.547229 Si\n0.750000 0.153013 0.452770 Si\n0.750000 0.346987 0.952770 Si\n0.250000 0.653013 0.047229 Si\n0.750000 0.303217 0.126651 H\n0.250000 0.696782 0.873349 H\n0.462436 0.805954 0.080452 H\n0.962436 0.194045 0.919547 H\n0.537564 0.305955 0.419547 H\n0.462436 0.694045 0.580452 H\n0.537564 0.194045 0.919547 H\n0.037564 0.805954 0.080452 H\n0.750000 0.196782 0.626651 H\n0.962436 0.305955 0.419547 H\n0.037564 0.694045 0.580452 H\n0.250000 0.803217 0.373349 H\n",
"nsites": 20,
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],
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"volume": 316.95491279151616,
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{
"id": "jvasp-101793",
"created_at": "2022-09-04T14:36:59.664545Z",
"updated_at": "2022-09-04T14:36:59.664582Z",
"structure_string": "H8 C12\n1.0\n3.694712 -0.071368 -0.376541\n-1.048974 6.779705 -1.848566\n-0.261401 0.030618 7.089037\nH C\n8 12\ndirect\n0.071935 0.507946 0.634156 H\n0.225833 0.037636 0.165939 H\n0.012413 0.457298 0.312867 H\n0.858514 0.927603 0.781075 H\n0.726747 0.175490 0.029253 H\n0.572895 0.644006 0.499269 H\n0.357596 0.789736 0.917748 H\n0.511443 0.321229 0.447747 H\n0.370721 0.012002 0.299091 C\n0.051960 0.496403 0.782731 C\n0.706909 0.147731 0.637760 C\n0.206951 0.646870 0.138630 C\n0.377434 0.817503 0.309254 C\n0.552517 0.792254 0.487554 C\n0.713622 0.953232 0.647922 C\n0.032371 0.468833 0.164287 C\n0.213126 0.656764 0.943709 C\n0.871214 0.308467 0.003305 C\n0.877390 0.318361 0.808386 C\n0.531819 0.172983 0.459463 C\n",
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{
"id": "jvasp-21305",
"created_at": "2022-09-04T14:36:51.424376Z",
"updated_at": "2022-09-04T14:36:51.424401Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n5.142240 0.204599 1.280082\n1.556682 6.628526 0.500252\n0.253752 -0.167144 6.820450\nZn Cu Si O\n2 2 4 12\ndirect\n0.749999 0.234907 0.765093 Zn\n0.250000 0.765094 0.234907 Zn\n0.249998 0.105354 0.894648 Cu\n0.749998 0.894650 0.105352 Cu\n0.242365 0.216248 0.386869 Si\n0.257633 0.613132 0.783752 Si\n0.742365 0.386870 0.216247 Si\n0.757634 0.783753 0.613131 Si\n0.633554 0.968047 0.789713 O\n0.866445 0.210285 0.031954 O\n0.626754 0.615392 0.138559 O\n0.873244 0.861443 0.384608 O\n0.373244 0.384608 0.861441 O\n0.013845 0.618058 0.676443 O\n0.986153 0.381944 0.323557 O\n0.513846 0.676444 0.618058 O\n0.366444 0.031954 0.210286 O\n0.486154 0.323559 0.381942 O\n0.126755 0.138559 0.615392 O\n0.133555 0.789716 0.968046 O\n",
"nsites": 20,
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"elements": [
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"density": 4.089919703532854,
"density_atomic": 0.0876133391017007,
"volume": 228.27574208516577,
"volume_molar": 6.873543254651621,
"formula_full": "Zn2 Cu2 Si4 O12",
"formula_reduced": "ZnCu(SiO3)2",
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"energy_above_hull": 2.028676905,
"spacegroup": 15
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{
"id": "jvasp-29505",
"created_at": "2022-09-04T14:36:43.481133Z",
"updated_at": "2022-09-04T14:36:43.481155Z",
"structure_string": "Tl4 Sb4 O12\n1.0\n5.411174 0.000000 -0.000000\n-2.705587 4.686215 0.000000\n-0.000000 0.000000 14.143756\nTl Sb O\n4 4 12\ndirect\n0.666666 0.333333 0.062899 Tl\n0.666666 0.333333 0.437101 Tl\n0.333332 0.666666 0.562899 Tl\n0.333332 0.666666 0.937101 Tl\n0.333332 0.666666 0.250000 Sb\n0.000000 0.000000 0.250000 Sb\n0.666666 0.333333 0.750000 Sb\n0.000000 0.000000 0.750000 Sb\n0.283469 0.950151 0.170264 O\n0.716529 0.666683 0.829736 O\n0.716529 0.049848 0.670264 O\n0.333316 0.283470 0.670264 O\n0.049847 0.716529 0.329736 O\n0.950151 0.283470 0.829736 O\n0.666682 0.716529 0.170264 O\n0.950151 0.666683 0.670264 O\n0.283469 0.333316 0.329736 O\n0.333316 0.049848 0.829736 O\n0.049847 0.333316 0.170264 O\n0.666682 0.950151 0.329736 O\n",
"nsites": 20,
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],
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"volume": 358.65630056246,
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"formula_full": "Tl4 Sb4 O12",
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"spacegroup": 182
},
{
"id": "jvasp-58166",
"created_at": "2022-09-04T14:37:05.838004Z",
"updated_at": "2022-09-04T14:37:05.838024Z",
"structure_string": "Ti2 Zn4 Ir2 O12\n1.0\n0.000000 5.216214 0.002027\n5.226876 0.000000 0.000000\n0.000000 -5.178035 -7.630239\nTi Zn Ir O\n2 4 2 12\ndirect\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.259828 0.970313 0.251027 Zn\n0.740171 0.470313 0.248973 Zn\n0.259827 0.529688 0.751027 Zn\n0.740170 0.029687 0.748973 Zn\n0.499999 0.500000 0.500000 Ir\n0.499999 0.000000 -0.000000 Ir\n0.105812 0.819479 0.934365 O\n0.262913 0.327309 0.939761 O\n0.894186 0.319479 0.565635 O\n0.634053 0.081497 0.250492 O\n0.365945 0.918504 0.749507 O\n0.894186 0.180521 0.065635 O\n0.737085 0.672692 0.060239 O\n0.262914 0.172691 0.439761 O\n0.737084 0.827310 0.560239 O\n0.634052 0.418504 0.750492 O\n0.105812 0.680522 0.434365 O\n0.365946 0.581497 0.249507 O\n",
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"elements": [
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],
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"density": 7.455560216247226,
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"formula_full": "Ti2 Zn4 Ir2 O12",
"formula_reduced": "TiZn2IrO6",
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{
"id": "jvasp-103893",
"created_at": "2022-09-04T14:36:59.733934Z",
"updated_at": "2022-09-04T14:36:59.733956Z",
"structure_string": "Ca2 H4 C6 O8\n1.0\n4.212989 0.042592 0.616793\n0.777921 6.470778 0.409421\n0.160332 0.145143 7.551046\nCa H C O\n2 4 6 8\ndirect\n0.937535 0.913063 0.513474 Ca\n0.937535 0.913063 0.013474 Ca\n0.158530 0.353699 0.191011 H\n0.158531 0.353699 0.691012 H\n0.118973 0.430433 0.407896 H\n0.118974 0.430433 0.907896 H\n0.299673 0.396378 0.789454 C\n0.299674 0.396378 0.289454 C\n0.513542 0.201091 0.831883 C\n0.426452 0.595865 0.710311 C\n0.426453 0.595867 0.210310 C\n0.513544 0.201090 0.331883 C\n0.229661 0.760546 0.251428 O\n0.686751 0.601380 0.103608 O\n0.686750 0.601380 0.603609 O\n0.402537 0.082915 0.465006 O\n0.402539 0.082915 0.965005 O\n0.789580 0.148743 0.241879 O\n0.789579 0.148742 0.741880 O\n0.229662 0.760546 0.751427 O\n",
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"volume": 204.7834415225179,
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"formula_full": "Ca2 H4 C6 O8",
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{
"id": "jvasp-55520",
"created_at": "2022-09-04T14:37:00.051664Z",
"updated_at": "2022-09-04T14:37:00.051680Z",
"structure_string": "Ca4 Pb4 O12\n1.0\n5.712273 0.000000 0.000000\n0.000000 5.971596 0.000000\n0.000000 0.000000 8.253439\nCa Pb O\n4 4 12\ndirect\n0.980947 0.062135 0.250000 Ca\n0.480947 0.437865 0.750000 Ca\n0.519053 0.562136 0.250000 Ca\n0.019053 0.937865 0.750000 Ca\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.632004 0.063670 0.750000 O\n0.132004 0.436330 0.250000 O\n0.688965 0.305680 0.069307 O\n0.188965 0.194320 0.930693 O\n0.811034 0.805681 0.430693 O\n0.188965 0.194320 0.569307 O\n0.311034 0.694320 0.930693 O\n0.811034 0.805681 0.069307 O\n0.367995 0.936330 0.250000 O\n0.688965 0.305680 0.430693 O\n0.311034 0.694320 0.569307 O\n0.867995 0.563671 0.750000 O\n",
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"formula_full": "Ca4 Pb4 O12",
"formula_reduced": "CaPbO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.1296833093333332,
"spacegroup": 62
}
]
}