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{
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{
"id": "jvasp-86537",
"created_at": "2022-09-04T14:36:00.805449Z",
"updated_at": "2022-09-04T14:36:00.805461Z",
"structure_string": "V2 S4 N6 Cl4\n1.0\n5.600664 0.021725 -0.902687\n-1.016558 6.781149 -0.656523\n0.069530 0.003646 7.713795\nV S N Cl\n2 4 6 4\ndirect\n0.763902 0.848347 0.021008 V\n0.236097 0.151653 0.978991 V\n0.742654 0.637187 0.357552 S\n0.812776 0.119170 0.664870 S\n0.257345 0.362813 0.642448 S\n0.187223 0.880830 0.335129 S\n0.986580 0.257089 0.571590 N\n0.068370 0.925623 0.145781 N\n0.013419 0.742911 0.428409 N\n0.658370 0.696709 0.167832 N\n0.341629 0.303291 0.832168 N\n0.931629 0.074377 0.854218 N\n0.377726 0.868794 0.827642 Cl\n0.183612 0.383790 0.190604 Cl\n0.622273 0.131206 0.172357 Cl\n0.816387 0.616210 0.809395 Cl\n",
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{
"id": "jvasp-48825",
"created_at": "2022-09-04T14:36:00.830248Z",
"updated_at": "2022-09-04T14:36:00.830275Z",
"structure_string": "Li6 Ni2 O4 F4\n1.0\n0.000000 4.933405 0.004296\n5.821709 0.000000 0.000000\n0.000000 -1.500879 -4.720289\nLi Ni O F\n6 2 4 4\ndirect\n0.250000 0.117486 0.500000 Li\n0.250000 0.634193 0.500000 Li\n0.250000 0.366627 -0.000000 Li\n0.750000 0.365807 0.499999 Li\n0.750000 0.882514 0.499999 Li\n0.750000 0.633373 -0.000001 Li\n0.250000 0.889540 -0.000000 Ni\n0.750000 0.110460 -0.000001 Ni\n0.013972 0.886636 0.229787 O\n0.486028 0.886636 0.770213 O\n0.513972 0.113364 0.229787 O\n0.986029 0.113364 0.770212 O\n-0.000946 0.618802 0.746783 F\n0.499054 0.381198 0.746782 F\n0.500947 0.618802 0.253217 F\n0.000946 0.381198 0.253217 F\n",
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{
"id": "jvasp-98071",
"created_at": "2022-09-04T14:35:54.048326Z",
"updated_at": "2022-09-04T14:35:54.048352Z",
"structure_string": "Zn16 Te8 Br16 O24\n1.0\n7.718891 -0.000000 0.000000\n-0.000000 10.596583 0.000000\n0.000000 0.000000 16.069833\nZn Te Br O\n16 8 16 24\ndirect\n0.401822 0.236824 0.977266 Zn\n0.098178 0.736824 0.022734 Zn\n0.160411 0.491920 0.608867 Zn\n0.901822 0.236824 0.522734 Zn\n0.098178 0.763175 0.477266 Zn\n0.339589 0.508080 0.108867 Zn\n0.160411 0.008080 0.891133 Zn\n0.839589 0.991919 0.108867 Zn\n0.901822 0.263175 0.977266 Zn\n0.839589 0.508080 0.391133 Zn\n0.401822 0.263175 0.522734 Zn\n0.598178 0.763175 0.022734 Zn\n0.660411 0.008080 0.608867 Zn\n0.660411 0.491920 0.891133 Zn\n0.339589 0.991919 0.391133 Zn\n0.598178 0.736824 0.477266 Zn\n0.710018 0.027934 0.904784 Te\n0.210018 0.027934 0.595216 Te\n0.789982 0.527934 0.095216 Te\n0.289982 0.972065 0.095216 Te\n0.710018 0.472066 0.595216 Te\n0.289982 0.527934 0.404784 Te\n0.789982 0.972065 0.404784 Te\n0.210018 0.472066 0.904784 Te\n0.650441 0.914245 0.214307 Br\n0.557832 0.790798 0.630867 Br\n0.057832 0.790798 0.869133 Br\n0.849559 0.085755 0.714307 Br\n0.442168 0.209201 0.369133 Br\n0.849559 0.414245 0.785693 Br\n0.349559 0.085755 0.785693 Br\n0.942168 0.209201 0.130867 Br\n0.650441 0.585754 0.285693 Br\n0.057832 0.709201 0.630867 Br\n0.442168 0.290798 0.130867 Br\n0.150441 0.914245 0.285693 Br\n0.557832 0.709201 0.869133 Br\n0.150441 0.585754 0.214307 Br\n0.942168 0.290798 0.369133 Br\n0.349559 0.414245 0.714307 Br\n0.940854 0.411546 0.577739 O\n0.559145 0.588453 0.077739 O\n0.059145 0.911546 0.077739 O\n0.808660 0.057576 0.511476 O\n0.853544 0.690213 0.054286 O\n0.059145 0.588453 0.422261 O\n0.146455 0.309787 0.945714 O\n0.308660 0.057576 0.988523 O\n0.808660 0.442424 0.988523 O\n0.308660 0.442424 0.511476 O\n0.646455 0.309787 0.554286 O\n0.559145 0.911546 0.422261 O\n0.146455 0.190213 0.554286 O\n0.440855 0.411546 0.922261 O\n0.353544 0.809786 0.054286 O\n0.191340 0.557575 0.011477 O\n0.440855 0.088454 0.577739 O\n0.191340 0.942424 0.488523 O\n0.691340 0.557575 0.488523 O\n0.646455 0.190213 0.945714 O\n0.353544 0.690213 0.445714 O\n0.853544 0.809786 0.445714 O\n0.691340 0.942424 0.011477 O\n0.940854 0.088454 0.922261 O\n",
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"volume": 1314.4138176555616,
"volume_molar": 12.368101604391821,
"formula_full": "Zn16 Te8 Br16 O24",
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"formula_anonymous": "AB2C2D3",
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"spacegroup": 56
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{
"id": "jvasp-46917",
"created_at": "2022-09-04T14:38:08.078851Z",
"updated_at": "2022-09-04T14:38:08.078885Z",
"structure_string": "Li6 V2 O4 F4\n1.0\n0.000000 4.952216 0.010990\n5.866739 0.000000 0.000000\n0.000000 -1.553776 -4.795347\nLi V O F\n6 2 4 4\ndirect\n0.250000 0.115864 0.500000 Li\n0.250000 0.640100 0.500000 Li\n0.250000 0.375582 0.000000 Li\n0.750000 0.359900 0.500000 Li\n0.750000 0.884136 0.500000 Li\n0.750001 0.624419 0.000000 Li\n0.250000 0.901569 0.000000 V\n0.750001 0.098431 0.000000 V\n0.002156 0.871183 0.237403 O\n0.497844 0.871183 0.762598 O\n0.502156 0.128818 0.237403 O\n0.997844 0.128818 0.762598 O\n0.005721 0.626737 0.753320 F\n0.505721 0.373263 0.753320 F\n0.494279 0.626737 0.246681 F\n0.994279 0.373263 0.246681 F\n",
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"chemical_system": "F-Li-O-V",
"density": 3.3816537285901145,
"density_atomic": 0.1149253920830079,
"volume": 139.22075626632258,
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"formula_full": "Li6 V2 O4 F4",
"formula_reduced": "Li3V(OF)2",
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},
{
"id": "jvasp-22951",
"created_at": "2022-09-04T14:38:19.984303Z",
"updated_at": "2022-09-04T14:38:19.984326Z",
"structure_string": "Sr8 Sn4 S12 F8\n1.0\n5.966276 -0.000000 0.000000\n-0.000000 5.951323 0.000000\n0.000000 0.000000 19.008294\nSr Sn S F\n8 4 12 8\ndirect\n0.246771 0.497318 0.073877 Sr\n0.746771 0.002682 0.426123 Sr\n0.253229 0.997318 0.926123 Sr\n0.753230 0.502681 0.573877 Sr\n0.246771 0.497318 0.426123 Sr\n0.746771 0.002682 0.073877 Sr\n0.253229 0.997318 0.573877 Sr\n0.753230 0.502681 0.926123 Sr\n0.156958 0.568996 0.750000 Sn\n0.656958 0.931003 0.750000 Sn\n0.843043 0.431003 0.250000 Sn\n0.343042 0.068996 0.250000 Sn\n0.744585 0.519026 0.750000 S\n0.257200 0.487743 0.631746 S\n0.757200 0.012256 0.868253 S\n0.242801 0.987743 0.368253 S\n0.742801 0.512256 0.131746 S\n0.244585 0.980973 0.750000 S\n0.257200 0.487743 0.868253 S\n0.255416 0.480973 0.250000 S\n0.757200 0.012256 0.631746 S\n0.242801 0.987743 0.131746 S\n0.742801 0.512256 0.368253 S\n0.755416 0.019027 0.250000 S\n0.000789 0.752529 0.499661 F\n0.500789 0.747470 0.499661 F\n0.000789 0.752529 0.000338 F\n0.999212 0.247470 0.500338 F\n0.499212 0.252530 0.999661 F\n0.499212 0.252530 0.500338 F\n0.999212 0.247470 0.999661 F\n0.500789 0.747470 0.000338 F\n",
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],
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"formula_full": "Sr8 Sn4 S12 F8",
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},
{
"id": "jvasp-108734",
"created_at": "2022-09-04T14:38:19.160571Z",
"updated_at": "2022-09-04T14:38:19.160601Z",
"structure_string": "Ta1 Tl3 Se2 S2\n1.0\n6.513932 0.165117 4.361279\n3.372008 5.641188 2.284049\n-0.057927 0.100961 6.645328\nTa Tl Se S\n1 3 2 2\ndirect\n0.010647 -0.010647 -0.010647 Ta\n0.463104 0.036896 0.036896 Tl\n0.963104 0.536896 0.536896 Tl\n0.518397 0.481603 0.481603 Tl\n0.006411 0.640551 -0.006411 Se\n0.359449 -0.006411 0.640551 Se\n0.011084 -0.011084 0.332199 S\n0.667800 0.332200 -0.011084 S\n",
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"density": 6.976069720490648,
"density_atomic": 0.03307461741274412,
"volume": 241.87732544768565,
"volume_molar": 18.207741256228662,
"formula_full": "Ta1 Tl3 Se2 S2",
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{
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"created_at": "2022-09-04T14:38:13.128885Z",
"updated_at": "2022-09-04T14:38:13.128925Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n3.749176 0.000000 0.000000\n-1.874588 4.760174 0.000000\n0.000000 -0.000000 10.310454\nLi Fe O F\n2 4 4 6\ndirect\n0.173514 0.347028 0.250000 Li\n0.826486 0.652971 0.750000 Li\n0.156643 0.313286 0.559487 Fe\n0.156643 0.313286 0.940513 Fe\n0.843357 0.686713 0.059487 Fe\n0.843357 0.686713 0.440513 Fe\n0.321199 0.642397 0.444341 O\n0.321199 0.642397 0.055659 O\n0.678801 0.357602 0.944341 O\n0.678801 0.357602 0.555659 O\n0.037604 0.075206 0.118658 F\n0.037604 0.075206 0.381341 F\n0.244864 0.489728 0.750000 F\n0.755136 0.510271 0.250000 F\n0.962397 0.924793 0.618658 F\n0.962397 0.924793 0.881341 F\n",
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"formula_full": "Li2 Fe4 O4 F6",
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"spacegroup": 63
},
{
"id": "jvasp-110185",
"created_at": "2022-09-04T14:37:52.913369Z",
"updated_at": "2022-09-04T14:37:52.913402Z",
"structure_string": "Pr2 Cu1 Si3 Rh2\n1.0\n8.815481 0.028685 0.000000\n-7.795927 4.115463 0.000000\n0.000000 0.000000 4.125782\nPr Cu Si Rh\n2 1 3 2\ndirect\n0.895238 0.104764 -0.000000 Pr\n0.109445 0.890554 0.500000 Pr\n0.668303 0.331698 -0.000000 Cu\n0.317753 0.682247 0.500000 Si\n0.535386 0.464615 -0.000000 Si\n0.463014 0.536986 0.500000 Si\n0.254826 0.745173 -0.000000 Rh\n0.756035 0.243966 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T14:37:57.887287Z",
"updated_at": "2022-09-04T14:37:57.887313Z",
"structure_string": "Ti1 Nb3 Al2 C2\n1.0\n3.113150 0.000000 0.000000\n-1.556575 2.696067 0.000000\n-0.000000 -0.000000 13.896161\nTi Nb Al C\n1 3 2 2\ndirect\n0.666666 0.333334 0.413749 Ti\n0.333333 0.666668 0.587660 Nb\n0.333333 0.666668 0.910054 Nb\n0.666666 0.333334 0.091410 Nb\n0.666666 0.333334 0.749047 Al\n0.333333 0.666668 0.252843 Al\n0.000000 0.000000 0.494382 C\n0.000000 0.000000 0.000855 C\n",
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{
"id": "jvasp-101823",
"created_at": "2022-09-04T14:36:53.785851Z",
"updated_at": "2022-09-04T14:36:53.785874Z",
"structure_string": "H4 C6 S2 O4\n1.0\n5.338804 0.013718 0.473181\n2.167993 5.032535 0.332034\n0.130679 -0.011362 7.669391\nH C S O\n4 6 2 4\ndirect\n0.703144 0.439344 0.068003 H\n0.203121 0.439392 0.568005 H\n0.575267 0.763804 0.154536 H\n0.075282 0.763841 0.654551 H\n0.725545 0.557166 0.170672 C\n0.225548 0.557194 0.670677 C\n0.004168 0.564692 0.143827 C\n0.504178 0.564697 0.643824 C\n0.182200 0.444882 0.850062 C\n0.682193 0.444865 0.350060 C\n0.274740 0.129580 0.900229 S\n0.774706 0.129568 0.400234 S\n0.063407 0.642831 0.966393 O\n0.563420 0.642822 0.466387 O\n0.159594 0.541008 0.251580 O\n0.659613 0.541008 0.751574 O\n",
"nsites": 16,
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"density_atomic": 0.07784795653635206,
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"volume_molar": 7.735772431210687,
"formula_full": "H4 C6 S2 O4",
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"formula_anonymous": "AB2C2D3",
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{
"id": "jvasp-102680",
"created_at": "2022-09-04T14:36:53.053473Z",
"updated_at": "2022-09-04T14:36:53.053490Z",
"structure_string": "Sr1 Ca3 Br2 N2\n1.0\n3.753548 0.000000 0.000000\n-0.000000 6.214011 1.921543\n-0.000000 0.011609 7.333546\nSr Ca Br N\n1 3 2 2\ndirect\n0.500000 0.270969 0.688360 Sr\n0.000000 0.775716 0.666245 Ca\n0.500000 0.725781 0.321076 Ca\n0.000000 0.226593 0.321273 Ca\n0.000000 0.990341 0.012396 Br\n0.500000 0.506135 0.003921 Br\n0.000000 0.508249 0.492159 N\n0.500000 0.996217 0.494570 N\n",
"nsites": 8,
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"elements": [
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],
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"formula_full": "Sr1 Ca3 Br2 N2",
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"spacegroup": 6
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{
"id": "jvasp-100633",
"created_at": "2022-09-04T14:37:07.706701Z",
"updated_at": "2022-09-04T14:37:07.706721Z",
"structure_string": "V1 Cu3 Se2 S2\n1.0\n5.504726 -0.039235 0.000000\n-0.149407 5.502837 0.000000\n0.000000 0.000000 5.496919\nV Cu Se S\n1 3 2 2\ndirect\n0.000000 0.000000 0.000425 V\n0.500000 0.000000 0.011215 Cu\n-0.000000 0.500000 0.011215 Cu\n0.000000 0.000000 0.494073 Cu\n0.745504 0.745505 0.754313 Se\n0.254496 0.254497 0.754313 Se\n0.229048 0.770952 0.237223 S\n0.770952 0.229049 0.237223 S\n",
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],
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"formula_full": "V1 Cu3 Se2 S2",
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"spacegroup": 35
}
]
}