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{
"id": "jvasp-86219",
"created_at": "2022-09-04T14:35:51.511008Z",
"updated_at": "2022-09-04T14:35:51.511023Z",
"structure_string": "K4 Os2 N2 Cl10\n1.0\n8.204728 0.000000 0.000000\n0.000000 7.441099 -2.194697\n0.000000 0.581057 7.736215\nK Os N Cl\n4 2 2 10\ndirect\n0.874545 0.562503 0.437497 K\n0.561549 0.095502 0.904498 K\n0.374545 0.437497 0.562503 K\n0.061549 0.904499 0.095501 K\n0.521467 0.765085 0.234915 Os\n0.021467 0.234916 0.765084 Os\n0.214635 0.192232 0.807768 N\n0.714635 0.807769 0.192231 N\n0.915044 0.945463 0.721484 Cl\n0.548878 0.455142 0.204899 Cl\n0.213963 0.679597 0.320403 Cl\n0.415044 0.721485 0.945462 Cl\n0.713964 0.320404 0.679596 Cl\n0.548878 0.795101 0.544858 Cl\n0.415044 0.054537 0.278515 Cl\n0.048878 0.204900 0.455141 Cl\n0.048878 0.544859 0.795100 Cl\n0.915044 0.278515 0.054537 Cl\n",
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{
"id": "jvasp-69279",
"created_at": "2022-09-04T14:35:41.642021Z",
"updated_at": "2022-09-04T14:35:41.642056Z",
"structure_string": "K1 Ba1 Mn2\n1.0\n4.359013 0.000000 -0.000000\n-0.000000 4.359013 -0.000000\n0.000000 -0.000000 7.912005\nK Ba Mn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.828213 Mn\n0.000000 0.000000 0.171788 Mn\n",
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},
{
"id": "jvasp-74275",
"created_at": "2022-09-04T14:35:52.073268Z",
"updated_at": "2022-09-04T14:35:52.073283Z",
"structure_string": "Sc1 Be1 P4\n1.0\n0.000000 3.601034 3.601034\n3.601034 0.000000 3.601034\n3.601034 3.601034 0.000000\nSc Be P\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Be\n0.116140 0.627953 0.627953 P\n0.627953 0.627953 0.627953 P\n0.627953 0.116140 0.627953 P\n0.627953 0.627953 0.116140 P\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.06424503781353631,
"volume": 93.3924269359806,
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"spacegroup": 216
},
{
"id": "jvasp-94296",
"created_at": "2022-09-04T14:35:43.486670Z",
"updated_at": "2022-09-04T14:35:43.486686Z",
"structure_string": "C2 O4\n1.0\n-3.927640 -0.000000 0.000000\n0.000000 3.927640 0.000000\n1.963820 -1.963820 -2.995734\nC O\n2 4\ndirect\n0.750000 0.250000 0.499999 C\n0.000000 0.000000 0.000000 C\n0.875000 0.957384 0.250000 O\n0.375000 0.292616 0.250000 O\n0.707384 0.124999 0.749999 O\n0.042615 0.624999 0.749999 O\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.12983286875227795,
"volume": 46.21325907423368,
"volume_molar": 4.6383791853897085,
"formula_full": "C2 O4",
"formula_reduced": "CO2",
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"spacegroup": 122
},
{
"id": "jvasp-4423",
"created_at": "2022-09-04T14:37:42.760968Z",
"updated_at": "2022-09-04T14:37:42.761001Z",
"structure_string": "Zn2 P2 S6\n1.0\n5.936199 0.001294 -0.884793\n-3.164249 5.022548 -0.884793\n-0.001197 -0.002169 6.782265\nZn P S\n2 2 6\ndirect\n0.332290 0.667710 0.000000 Zn\n0.667710 0.332289 0.000000 Zn\n0.057253 0.057253 0.171511 P\n0.942746 0.942746 0.828490 P\n0.413100 0.082901 0.250543 S\n0.917098 0.586899 0.749459 S\n0.247879 0.247879 0.751696 S\n0.752120 0.752120 0.248305 S\n0.586899 0.917098 0.749459 S\n0.082901 0.413100 0.250543 S\n",
"nsites": 10,
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"elements": [
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"formula_full": "Zn2 P2 S6",
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"spacegroup": 12
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{
"id": "jvasp-44734",
"created_at": "2022-09-04T14:38:11.316284Z",
"updated_at": "2022-09-04T14:38:11.316310Z",
"structure_string": "Li6 Fe2 P4 O16\n1.0\n0.000000 4.700830 -0.000952\n5.892428 0.000000 0.000000\n0.000000 -0.061983 -10.106887\nLi Fe P O\n6 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.480599 0.750000 0.218180 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.519402 0.250000 0.781820 Li\n0.994043 0.250000 0.278977 Fe\n0.005958 0.750000 0.721023 Fe\n0.583443 0.750000 0.902385 P\n0.066272 0.250000 0.594642 P\n0.933728 0.750000 0.405358 P\n0.416558 0.250000 0.097615 P\n0.723071 0.955008 0.827351 O\n0.723071 0.544993 0.827351 O\n0.198650 0.462396 0.664720 O\n0.198650 0.037604 0.664720 O\n0.744224 0.250000 0.588793 O\n0.794413 0.750000 0.547239 O\n0.205588 0.250000 0.452761 O\n0.745053 0.250000 0.106345 O\n0.801351 0.962396 0.335280 O\n0.801351 0.537604 0.335280 O\n0.276930 0.455007 0.172649 O\n0.276930 0.044993 0.172649 O\n0.254948 0.750000 0.893655 O\n0.697860 0.750000 0.044438 O\n0.255776 0.750000 0.411207 O\n0.302141 0.250000 0.955562 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"P",
"O"
],
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"density": 3.1627868730049826,
"density_atomic": 0.10001640762799083,
"volume": 279.95406617827626,
"volume_molar": 6.021152831642625,
"formula_full": "Li6 Fe2 P4 O16",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 11
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{
"id": "jvasp-105929",
"created_at": "2022-09-04T14:35:43.002370Z",
"updated_at": "2022-09-04T14:35:43.002387Z",
"structure_string": "Mg2 Ga2 S5\n1.0\n3.719815 0.000000 0.000000\n-1.859907 3.221454 0.000000\n-0.000000 0.000000 15.263042\nMg Ga S\n2 2 5\ndirect\n0.333332 0.666666 0.099375 Mg\n0.666666 0.333333 0.900625 Mg\n0.333332 0.666666 0.668985 Ga\n0.666666 0.333333 0.331015 Ga\n0.333332 0.666666 0.397153 S\n0.666666 0.333333 0.602847 S\n0.333332 0.666666 0.813255 S\n0.666666 0.333333 0.186745 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.1629271118419076,
"density_atomic": 0.049207141201567266,
"volume": 182.9002819556879,
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"formula_full": "Mg2 Ga2 S5",
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"formula_anonymous": "A2B2C5",
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},
{
"id": "jvasp-30093",
"created_at": "2022-09-04T14:38:05.139422Z",
"updated_at": "2022-09-04T14:38:05.139450Z",
"structure_string": "Al2 H8 Se4 O16\n1.0\n7.299329 0.000000 -1.890385\n0.000000 6.276744 0.000000\n0.135926 0.000000 7.227736\nAl H Se O\n2 8 4 16\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.726068 0.757631 0.903764 H\n0.226068 0.742368 0.403764 H\n0.273932 0.242369 0.096237 H\n0.773933 0.257631 0.596238 H\n0.953038 0.229764 0.771513 H\n0.453037 0.270236 0.271512 H\n0.046963 0.770236 0.228489 H\n0.546963 0.729763 0.728489 H\n0.397205 0.187780 0.639546 Se\n0.897205 0.312220 0.139546 Se\n0.102796 0.687780 0.860456 Se\n0.602795 0.812219 0.360456 Se\n0.644318 0.589960 0.235610 O\n0.302169 0.674559 0.032501 O\n0.802169 0.825440 0.532502 O\n0.855682 0.089960 0.264391 O\n0.355682 0.410039 0.764391 O\n0.144318 0.910039 0.735610 O\n0.909242 0.233039 0.629425 O\n0.046327 0.231358 0.009394 O\n0.090758 0.766960 0.370577 O\n0.590758 0.733039 0.870577 O\n0.453673 0.731357 0.490607 O\n0.953673 0.768642 0.990608 O\n0.546328 0.268642 0.509394 O\n0.197832 0.174559 0.467500 O\n0.409242 0.266961 0.129424 O\n0.697832 0.325440 0.967500 O\n",
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"formula_full": "Al2 H8 Se4 O16",
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"formula_anonymous": "AB2C4D8",
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"spacegroup": 14
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{
"id": "jvasp-40208",
"created_at": "2022-09-04T14:38:36.246256Z",
"updated_at": "2022-09-04T14:38:36.246277Z",
"structure_string": "Ca8 Sn2 S12\n1.0\n-0.000578 -6.495785 4.514746\n5.626901 3.247399 4.513375\n-5.624680 3.249346 4.514755\nCa Sn S\n8 2 12\ndirect\n0.750007 0.750001 0.750266 Ca\n0.250010 0.250000 0.250263 Ca\n0.250008 0.636324 0.863937 Ca\n0.636334 0.863677 0.250263 Ca\n0.863683 0.250001 0.636588 Ca\n0.363685 0.136326 0.750262 Ca\n0.136333 0.750000 0.363938 Ca\n0.750010 0.363674 0.136588 Ca\n0.500009 0.499995 0.500271 Sn\n0.000005 0.000003 0.000269 Sn\n0.686904 0.051394 0.935057 S\n0.186903 0.434791 0.551656 S\n0.551402 0.186895 0.435056 S\n0.434800 0.551394 0.187154 S\n0.065219 0.313107 0.948871 S\n0.565216 0.448608 0.813368 S\n0.313118 0.948604 0.065473 S\n0.813116 0.565211 0.448873 S\n0.448613 0.813109 0.565474 S\n0.051401 0.934789 0.687154 S\n0.948618 0.065209 0.313368 S\n0.934799 0.686893 0.051658 S\n",
"nsites": 22,
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"formula_full": "Ca8 Sn2 S12",
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"spacegroup": 167
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{
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"created_at": "2022-09-04T14:36:01.715972Z",
"updated_at": "2022-09-04T14:36:01.716003Z",
"structure_string": "Mg6 Cd1 Ga1\n1.0\n6.218129 -0.019742 0.000000\n-3.126161 5.375187 0.000000\n0.000000 0.000000 5.160181\nMg Cd Ga\n6 1 1\ndirect\n0.163709 0.846749 0.250000 Mg\n0.653252 0.336292 0.250000 Mg\n0.664257 0.835744 0.250000 Mg\n0.338139 0.657423 0.750000 Mg\n0.842577 0.161862 0.750000 Mg\n0.836140 0.663861 0.750000 Mg\n0.154029 0.345972 0.250000 Cd\n0.347900 0.152100 0.750000 Ga\n",
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{
"id": "jvasp-104012",
"created_at": "2022-09-04T14:36:52.195431Z",
"updated_at": "2022-09-04T14:36:52.195451Z",
"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.289546 0.014421 0.315049\n2.121241 4.621675 0.170634\n-0.080894 -0.018050 10.160896\nH Pb C S O\n8 1 6 1 4\ndirect\n0.055210 0.694850 0.318612 H\n0.703966 0.678411 0.412849 H\n0.475216 0.274781 0.436342 H\n0.227514 0.575186 0.539257 H\n0.652090 0.276799 0.744027 H\n0.602532 0.576403 0.640542 H\n0.022312 0.679453 0.767225 H\n0.654391 0.696163 0.861301 H\n0.695248 0.011380 0.090180 Pb\n0.114229 0.339530 0.909318 C\n0.893349 0.546079 0.807676 C\n0.783618 0.404773 0.700585 C\n0.950414 0.338439 0.271127 C\n0.965764 0.544908 0.372496 C\n0.216451 0.403587 0.479693 C\n0.124845 0.153341 0.590513 S\n0.116604 0.089402 0.926203 O\n0.197388 0.088403 0.254357 O\n0.292211 0.428336 0.977648 O\n0.683688 0.427356 0.202836 O\n",
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"volume": 201.24652997642022,
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"formula_full": "H8 Pb1 C6 S1 O4",
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},
{
"id": "jvasp-114731",
"created_at": "2022-09-04T14:38:41.076687Z",
"updated_at": "2022-09-04T14:38:41.076715Z",
"structure_string": "Ca1 O2\n1.0\n3.800571 -1.074178 0.243078\n0.908757 -3.350469 -0.529509\n-1.499544 0.827684 -3.236982\nCa O\n1 2\ndirect\n0.053383 -0.177252 0.077813 Ca\n0.251211 0.143515 0.754428 O\n-0.144439 0.502037 0.401217 O\n",
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"elements": [
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"volume": 37.83321662708207,
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"formula_full": "Ca1 O2",
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"spacegroup": 2
}
]
}