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{
"id": "jvasp-42437",
"created_at": "2022-09-04T14:37:29.529228Z",
"updated_at": "2022-09-04T14:37:29.529265Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.706343 -0.028169 -0.047890\n-0.742167 6.665209 0.047890\n-1.443402 1.297068 5.266675\nTi Mn V O\n1 1 4 12\ndirect\n0.913830 0.913831 0.250000 Ti\n0.084817 0.084817 0.750001 Mn\n0.197511 0.604811 0.762741 V\n0.389040 0.801124 0.261216 V\n0.604811 0.197510 0.737260 V\n0.801123 0.389041 0.238785 V\n0.817173 0.027701 0.859604 O\n0.616018 0.331365 0.421947 O\n0.634168 0.920402 0.248037 O\n0.668861 0.386302 0.925137 O\n0.331365 0.616018 0.078054 O\n0.182037 0.969899 0.122821 O\n0.386302 0.668861 0.574864 O\n0.920402 0.634168 0.251964 O\n0.097485 0.357455 0.774121 O\n0.027702 0.817173 0.640397 O\n0.357455 0.097485 0.725880 O\n0.969899 0.182037 0.377180 O\n",
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{
"id": "jvasp-57518",
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"updated_at": "2022-09-04T14:37:28.803389Z",
"structure_string": "Sr2 Ca2 C4 O12\n1.0\n5.290251 0.000000 0.000000\n0.000000 6.432407 0.000000\n0.000000 0.000000 7.315047\nSr Ca C O\n2 2 4 12\ndirect\n0.000000 0.112407 0.255679 Sr\n0.000000 0.887594 0.755680 Sr\n0.500000 0.482120 0.549420 Ca\n0.500000 0.517880 0.049420 Ca\n0.500000 0.962269 0.076696 C\n0.500000 0.037731 0.576696 C\n0.000000 0.587619 0.338053 C\n0.000000 0.412381 0.838053 C\n0.000000 0.241114 0.924481 O\n0.210757 0.506912 0.795769 O\n0.500000 0.151979 0.134371 O\n0.711475 0.137319 0.551882 O\n0.711475 0.862681 0.051882 O\n0.288524 0.862681 0.051882 O\n0.210757 0.493088 0.295768 O\n0.789242 0.506912 0.795769 O\n0.500000 0.848021 0.634371 O\n0.789242 0.493088 0.295768 O\n0.000000 0.758886 0.424480 O\n0.288524 0.137319 0.551882 O\n",
"nsites": 20,
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"formula_full": "Sr2 Ca2 C4 O12",
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{
"id": "jvasp-57480",
"created_at": "2022-09-04T14:37:09.718025Z",
"updated_at": "2022-09-04T14:37:09.718034Z",
"structure_string": "K2 Li2 Mn2 O4\n1.0\n3.423800 0.000157 -0.000426\n1.711008 5.474179 0.006095\n1.710595 1.262888 7.228084\nK Li Mn O\n2 2 2 4\ndirect\n0.160557 0.312511 0.367108 K\n0.839444 0.687490 0.632892 K\n0.339241 0.375541 0.945860 Li\n0.660761 0.624460 0.054140 Li\n0.951810 0.906247 0.190586 Mn\n0.048192 0.093754 0.809414 Mn\n0.528673 0.247390 0.694854 O\n0.159131 0.736642 0.945120 O\n0.840871 0.263359 0.054880 O\n0.471328 0.752611 0.305145 O\n",
"nsites": 10,
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],
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"density_atomic": 0.07382956369291623,
"volume": 135.4470959843892,
"volume_molar": 8.156814775512224,
"formula_full": "K2 Li2 Mn2 O4",
"formula_reduced": "KLiMnO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-102258",
"created_at": "2022-09-04T14:37:10.049354Z",
"updated_at": "2022-09-04T14:37:10.049378Z",
"structure_string": "K2 Hg1 Sb1 I6\n1.0\n7.451386 -0.000000 4.302060\n2.483795 7.025234 4.302060\n-0.000000 -0.000000 8.604119\nK Hg Sb I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.752496 0.247505 0.247505 I\n0.247505 0.247505 0.752495 I\n0.247506 0.752495 0.752495 I\n0.247506 0.752495 0.247505 I\n0.752496 0.247505 0.752495 I\n0.752496 0.752495 0.247505 I\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "K2 Hg1 Sb1 I6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-29193",
"created_at": "2022-09-04T14:37:19.037115Z",
"updated_at": "2022-09-04T14:37:19.037130Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.383684 -0.000003 0.000012\n-1.691844 2.930370 -0.000035\n0.000131 -0.000323 36.079222\nTe Mo W Se\n2 2 2 6\ndirect\n0.333331 0.666671 0.334189 Te\n0.333330 0.666645 0.229754 Te\n0.333326 0.666617 0.090348 Mo\n0.666660 0.333320 0.281971 Mo\n0.333341 0.666668 0.474388 W\n0.666675 0.333396 0.656204 W\n0.333343 0.666736 0.702232 Se\n0.666647 0.333261 0.044542 Se\n0.666675 0.333332 0.428289 Se\n0.666652 0.333280 0.136246 Se\n0.666682 0.333355 0.520459 Se\n0.333343 0.666725 0.610126 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.980962265554187,
"density_atomic": 0.03354378355557967,
"volume": 357.7413973029265,
"volume_molar": 17.95307541864423,
"formula_full": "Te2 Mo2 W2 Se6",
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},
{
"id": "jvasp-57627",
"created_at": "2022-09-04T14:37:18.046284Z",
"updated_at": "2022-09-04T14:37:18.046311Z",
"structure_string": "Li8 Bi2 Pd1 O10\n1.0\n4.190368 0.000000 0.814926\n1.932621 4.790238 1.243365\n0.012999 0.020221 11.114116\nLi Bi Pd O\n8 2 1 10\ndirect\n0.620433 0.222347 0.536788 Li\n0.249973 0.407603 0.092451 Li\n0.079596 0.454231 0.386576 Li\n0.920404 0.545769 0.613425 Li\n0.750027 0.592397 0.907550 Li\n0.379568 0.777653 0.463213 Li\n0.545614 0.712091 0.196682 Li\n0.454386 0.287909 0.803319 Li\n0.185445 0.910178 0.718931 Bi\n0.814555 0.089822 0.281070 Bi\n0.000000 0.000000 0.000000 Pd\n0.962195 0.244491 0.831120 O\n0.673751 0.908192 0.744306 O\n0.326249 0.091808 0.255695 O\n0.405987 0.547796 0.640229 O\n0.594013 0.452204 0.359772 O\n0.211556 0.665336 0.911554 O\n0.037805 0.755510 0.168881 O\n0.131155 0.187991 0.549700 O\n0.868845 0.812009 0.450301 O\n0.788445 0.334664 0.088447 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Bi-Li-O-Pd",
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"density_atomic": 0.09418398505314618,
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"formula_full": "Li8 Bi2 Pd1 O10",
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{
"id": "jvasp-57600",
"created_at": "2022-09-04T14:37:29.329433Z",
"updated_at": "2022-09-04T14:37:29.329463Z",
"structure_string": "Rb2 K1 Co1 F6\n1.0\n5.327244 0.000000 3.075685\n1.775748 5.022573 3.075685\n0.000000 0.000000 6.151371\nRb K Co F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 K\n0.000000 0.000000 0.000000 Co\n0.214350 0.214350 0.785649 F\n0.785649 0.214350 0.785649 F\n0.214351 0.785649 0.214350 F\n0.785649 0.785649 0.214349 F\n0.214351 0.785649 0.785649 F\n0.785649 0.214350 0.214350 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.06075740724208898,
"volume": 164.58898517763967,
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"formula_full": "Rb2 K1 Co1 F6",
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{
"id": "jvasp-103462",
"created_at": "2022-09-04T14:37:10.100908Z",
"updated_at": "2022-09-04T14:37:10.100928Z",
"structure_string": "La1 Zn1 Ag1 P2\n1.0\n4.227452 -0.000000 -0.000000\n-2.113726 3.661081 0.000000\n-0.000000 -0.000000 6.857012\nLa Zn Ag P\n1 1 1 2\ndirect\n0.666666 0.333333 0.012294 La\n0.333332 0.666667 0.624659 Zn\n0.000000 0.000000 0.361860 Ag\n0.000000 0.000000 0.747573 P\n0.333332 0.666667 0.253614 P\n",
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],
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"volume": 106.12627777384184,
"volume_molar": 12.782147661778698,
"formula_full": "La1 Zn1 Ag1 P2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 156
},
{
"id": "jvasp-12389",
"created_at": "2022-09-04T14:37:28.544388Z",
"updated_at": "2022-09-04T14:37:28.544420Z",
"structure_string": "K4 Na2 In2 As4\n1.0\n6.246033 -0.000000 -2.528602\n-1.034564 6.214015 -2.555530\n0.031649 0.011291 9.056805\nK Na In As\n4 2 2 4\ndirect\n0.415069 0.675342 0.350686 K\n0.064383 0.824656 0.649314 K\n0.935617 0.175343 0.350686 K\n0.584931 0.324657 0.649314 K\n0.000000 0.250000 -0.000000 Na\n0.000000 0.749999 -0.000000 Na\n0.500000 0.749999 0.000000 In\n0.500000 0.250000 0.000000 In\n0.175073 0.396437 0.792874 As\n0.824927 0.603562 0.207126 As\n0.382198 0.103563 0.207126 As\n0.617802 0.896436 0.792874 As\n",
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],
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"density_atomic": 0.03406881170908415,
"volume": 352.2283108218977,
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"formula_full": "K4 Na2 In2 As4",
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{
"id": "jvasp-50031",
"created_at": "2022-09-04T14:37:18.068251Z",
"updated_at": "2022-09-04T14:37:18.068265Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n3.849566 -0.002357 -0.000044\n-1.920324 7.512245 0.004905\n-0.000754 -1.496625 9.197391\nSr Ti N O\n2 6 2 11\ndirect\n0.459619 0.916426 0.211459 Sr\n0.553515 0.104223 0.753366 Sr\n0.878354 0.753872 0.900003 Ti\n0.835562 0.668319 0.571837 Ti\n0.768756 0.534729 0.237503 Ti\n0.237550 0.472305 0.768372 Ti\n0.165726 0.328659 0.433542 Ti\n0.123442 0.244110 0.078896 Ti\n0.767533 0.532269 0.751977 N\n0.159822 0.316876 0.902219 N\n0.127937 0.253079 0.612328 O\n0.637636 0.272493 0.124326 O\n0.702378 0.401957 0.429114 O\n0.240644 0.478499 0.244753 O\n0.938956 0.875101 0.711006 O\n0.367410 0.732007 0.897056 O\n0.835529 0.668236 0.091746 O\n0.873485 0.744212 0.382347 O\n0.063717 0.124624 0.307069 O\n0.306000 0.609200 0.566251 O\n-0.000868 0.995476 0.012988 O\n",
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],
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},
{
"id": "jvasp-42685",
"created_at": "2022-09-04T14:37:29.910703Z",
"updated_at": "2022-09-04T14:37:29.910719Z",
"structure_string": "Li8 Fe4 O4 F12\n1.0\n5.904447 -0.000000 -0.000000\n0.000000 5.904447 -0.000000\n0.000000 -0.000000 8.384726\nLi Fe O F\n8 4 4 12\ndirect\n0.241300 0.254095 0.374982 Li\n0.254095 0.758701 0.124982 Li\n0.263148 0.496236 0.744484 Li\n0.503764 0.263148 0.994484 Li\n0.496236 0.736853 0.494484 Li\n0.736853 0.503764 0.244484 Li\n0.745905 0.241300 0.624982 Li\n0.758701 0.745905 0.874982 Li\n0.018263 0.253867 0.017617 Fe\n0.981737 0.746134 0.517617 Fe\n0.253867 0.981737 0.767618 Fe\n0.746134 0.018263 0.267617 Fe\n0.975893 0.241116 0.237240 O\n0.758885 0.975893 0.487240 O\n0.241116 0.024108 0.987241 O\n0.024108 0.758885 0.737241 O\n0.014330 0.252795 0.759177 F\n0.252795 0.985671 0.509177 F\n0.252534 0.495276 0.991531 F\n0.241951 0.520775 0.499970 F\n0.479225 0.241951 0.749970 F\n0.495276 0.747467 0.741531 F\n0.504725 0.252534 0.241531 F\n0.520775 0.758049 0.249970 F\n0.747467 0.504725 0.491531 F\n0.758049 0.479225 0.999970 F\n0.747206 0.014330 0.009177 F\n0.985671 0.747206 0.259177 F\n",
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],
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"volume": 292.3124630176995,
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"formula_full": "Li8 Fe4 O4 F12",
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"formula_anonymous": "ABC2D3",
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},
{
"id": "jvasp-47710",
"created_at": "2022-09-04T14:37:29.046171Z",
"updated_at": "2022-09-04T14:37:29.046192Z",
"structure_string": "Li3 Co3 Si3 O12\n1.0\n2.740829 -4.747255 -0.000000\n2.740829 4.747255 -0.000000\n-0.000000 -0.000000 11.283955\nLi Co Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.333333 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.666667 Co\n0.500000 0.500000 0.833333 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.166667 Si\n0.391763 0.221637 0.918771 O\n0.391763 0.170126 0.414561 O\n0.829874 0.221638 0.081228 O\n0.778363 0.170126 0.585438 O\n0.170126 0.778363 0.081228 O\n0.221637 0.391763 0.747894 O\n0.608237 0.778363 0.918771 O\n0.608237 0.829874 0.414561 O\n0.829874 0.608237 0.252106 O\n0.170126 0.391763 0.252106 O\n0.221638 0.829874 0.585438 O\n0.778363 0.608237 0.747894 O\n",
"nsites": 21,
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],
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"volume": 293.6404240604707,
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"formula_full": "Li3 Co3 Si3 O12",
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}
]
}