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{
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"results": [
{
"id": "jvasp-118996",
"created_at": "2022-09-04T14:38:32.019774Z",
"updated_at": "2022-09-04T14:38:32.019805Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.830087 0.000000 0.000000\n-0.000000 5.604808 1.257131\n-0.000000 -0.058381 13.391044\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.834581 0.822624 Li\n0.500000 0.490457 0.524851 Li\n0.500000 0.175673 0.155310 Li\n0.000000 0.164982 0.664734 Li\n0.000000 0.819334 0.352298 Li\n0.000000 0.509327 0.980914 Li\n0.000000 0.665818 0.669705 Li\n0.000000 0.009258 0.990275 Mn\n0.500000 0.985971 0.516863 Mn\n0.000000 0.329797 0.342589 Mn\n0.500000 0.664668 0.160904 Mn\n0.500000 0.358243 0.811327 Co\n0.500000 0.778772 0.991213 O\n0.500000 0.406082 0.673392 O\n0.500000 0.094475 0.349348 O\n0.000000 0.095977 0.847277 O\n0.000000 0.769566 0.504242 O\n0.000000 0.434176 0.165314 O\n0.500000 0.921276 0.652918 O\n0.500000 0.563567 0.335645 O\n0.500000 0.227717 0.001134 O\n0.000000 0.223045 0.506760 O\n0.000000 0.903269 0.149054 O\n0.000000 0.573978 0.831303 O\n",
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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{
"id": "jvasp-36858",
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"updated_at": "2022-09-04T14:38:01.921881Z",
"structure_string": "Ca6 Ti2 Ni2 O12\n1.0\n6.419142 -0.029826 -0.250770\n-0.259590 6.413960 -0.250770\n-0.028776 -0.029826 6.423974\nCa Ti Ni O\n6 2 2 12\ndirect\n0.608557 0.891444 0.250000 Ca\n0.108557 0.750000 0.391444 Ca\n0.750000 0.391443 0.108557 Ca\n0.391444 0.108555 0.749999 Ca\n0.891443 0.249999 0.608555 Ca\n0.249999 0.608556 0.891442 Ca\n0.499999 0.499998 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.749999 0.749999 0.749999 Ni\n0.250000 0.250000 0.250000 Ni\n0.543024 0.206681 0.419495 O\n0.956975 0.080503 0.293319 O\n0.080504 0.293319 0.956975 O\n0.293319 0.956975 0.080503 O\n0.919495 0.706680 0.043024 O\n0.206681 0.419495 0.543025 O\n0.456975 0.793319 0.580504 O\n0.580504 0.456975 0.793319 O\n0.793319 0.580503 0.456974 O\n0.419495 0.543024 0.206680 O\n0.043025 0.919496 0.706680 O\n0.706680 0.043023 0.919496 O\n",
"nsites": 22,
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],
"chemical_system": "Ca-Ni-O-Ti",
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"density_atomic": 0.08322538055593909,
"volume": 264.3424380043889,
"volume_molar": 7.235942593200017,
"formula_full": "Ca6 Ti2 Ni2 O12",
"formula_reduced": "Ca3TiNiO6",
"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-9503",
"created_at": "2022-09-04T14:37:11.441679Z",
"updated_at": "2022-09-04T14:37:11.441707Z",
"structure_string": "Mg2 Co2 P2 O10\n1.0\n5.420128 -0.237313 -0.100810\n-1.427334 4.899628 0.274326\n-1.677044 -1.599404 6.012222\nMg Co P O\n2 2 2 10\ndirect\n0.776413 0.618920 0.224355 Mg\n0.233718 0.372575 0.746546 Mg\n0.505067 0.995733 0.485440 Co\n0.505095 0.995755 0.985435 Co\n0.158783 0.283033 0.240242 P\n0.851378 0.708468 0.730655 P\n0.350481 0.325458 0.093494 O\n0.132230 -0.008130 0.305788 O\n0.659684 0.666047 0.877405 O\n0.877909 0.999621 0.665094 O\n0.750110 0.475452 0.518822 O\n0.132815 0.702026 0.867646 O\n0.260075 0.516042 0.452082 O\n0.877362 0.289504 0.103252 O\n0.435793 0.101328 0.728117 O\n0.574364 0.890198 0.242758 O\n",
"nsites": 16,
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"elements": [
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"volume": 159.05657115784769,
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"formula_full": "Mg2 Co2 P2 O10",
"formula_reduced": "MgCoPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-112767",
"created_at": "2022-09-04T14:38:43.683050Z",
"updated_at": "2022-09-04T14:38:43.683065Z",
"structure_string": "Li7 Si2 Ni3 O12\n1.0\n4.799199 0.000059 -0.814867\n-2.399525 4.211444 0.407211\n0.004136 -0.000034 9.579287\nLi Si Ni O\n7 2 3 12\ndirect\n0.583293 0.666575 0.750001 Li\n0.340290 0.666691 0.996758 Li\n0.826409 0.666701 0.503243 Li\n0.177597 0.342659 0.502743 Li\n0.665080 0.342676 0.997264 Li\n0.501549 0.990659 0.502718 Li\n0.989113 0.990677 0.997274 Li\n0.916571 0.333139 0.750000 Si\n0.250031 0.000050 0.750001 Si\n0.083356 0.666707 0.250000 Ni\n0.748818 -0.002372 0.249998 Ni\n0.417916 0.335834 0.250002 Ni\n0.618291 0.037641 0.855652 O\n0.461417 0.666664 0.370023 O\n0.705292 0.666749 0.129977 O\n0.177995 0.666593 0.644529 O\n0.988618 0.666616 0.855471 O\n0.049981 0.338063 0.137936 O\n0.788072 0.338005 0.362050 O\n0.378643 -0.004538 0.137961 O\n0.116776 -0.004597 0.362053 O\n0.247252 0.295574 0.855646 O\n0.919352 0.037625 0.644348 O\n0.548320 0.295559 0.644356 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.12394910320063707,
"volume": 193.62786321375052,
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"formula_full": "Li7 Si2 Ni3 O12",
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{
"id": "jvasp-18527",
"created_at": "2022-09-04T14:36:44.059359Z",
"updated_at": "2022-09-04T14:36:44.059386Z",
"structure_string": "Na3 Hg1\n1.0\n4.648785 -0.020131 2.716549\n1.549351 4.383049 2.716549\n-0.028599 -0.020131 5.384239\nNa Hg\n3 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250001 0.250001 0.250001 Na\n0.749999 0.749999 0.749999 Na\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"spacegroup": 225
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{
"id": "jvasp-26379",
"created_at": "2022-09-04T14:37:38.858187Z",
"updated_at": "2022-09-04T14:37:38.858198Z",
"structure_string": "Ba1 Be1 Si1 O4\n1.0\n4.397436 0.011378 2.480141\n1.447071 4.275221 2.495605\n-0.042806 -0.043090 5.157090\nBa Be Si O\n1 1 1 4\ndirect\n0.033835 0.980266 0.980263 Ba\n0.263230 0.252869 0.252870 Be\n0.514356 0.501534 0.501532 Si\n0.447139 0.376504 0.878875 O\n0.887055 0.322863 0.322866 O\n0.447145 0.878876 0.376503 O\n0.267938 0.436089 0.436088 O\n",
"nsites": 7,
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"volume": 97.63933360771354,
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"formula_full": "Ba1 Be1 Si1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 8
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{
"id": "jvasp-78746",
"created_at": "2022-09-04T14:37:08.732692Z",
"updated_at": "2022-09-04T14:37:08.732712Z",
"structure_string": "Na1 Y1 Sn1\n1.0\n4.426807 -0.000000 2.555818\n1.475603 4.173634 2.555818\n0.000000 0.000000 5.111637\nNa Y Sn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500001 Sn\n",
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},
{
"id": "jvasp-10880",
"created_at": "2022-09-04T14:37:16.128395Z",
"updated_at": "2022-09-04T14:37:16.128415Z",
"structure_string": "Rb4 Ta2 Cu2 S8\n1.0\n5.455859 -0.000000 1.280368\n2.727930 6.717892 0.640184\n0.025395 -0.000000 12.156127\nRb Ta Cu S\n4 2 2 8\ndirect\n0.803380 0.750000 0.393241 Rb\n0.446621 0.750000 0.106758 Rb\n0.196621 0.250000 0.606759 Rb\n0.553380 0.250000 0.893242 Rb\n0.625001 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ta\n0.125001 0.750000 0.750000 Cu\n0.875000 0.250000 0.250000 Cu\n0.090840 0.447256 0.139738 S\n0.177834 0.052744 0.360262 S\n0.822167 0.947255 0.639738 S\n0.909161 0.552744 0.860262 S\n0.230579 0.947255 0.860262 S\n0.538097 0.552744 0.639738 S\n0.461905 0.447256 0.360262 S\n0.769422 0.052744 0.139738 S\n",
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"volume": 445.32637320566545,
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{
"id": "jvasp-113677",
"created_at": "2022-09-04T14:38:48.716724Z",
"updated_at": "2022-09-04T14:38:48.716745Z",
"structure_string": "Rb1 Al1 O2\n1.0\n2.944763 0.000000 -0.000000\n0.000000 2.944763 -0.000000\n-0.000000 0.000000 6.822037\nRb Al O\n1 1 2\ndirect\n0.500000 0.500000 0.560297 Rb\n0.000000 0.000000 0.095989 Al\n0.000000 0.000000 0.339778 O\n0.500000 0.500000 0.012499 O\n",
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},
{
"id": "jvasp-36483",
"created_at": "2022-09-04T14:37:33.659958Z",
"updated_at": "2022-09-04T14:37:33.659977Z",
"structure_string": "Ba3 Sb2\n1.0\n6.451010 -0.000000 -0.000000\n-0.000000 6.451010 -0.000000\n0.000000 -0.000000 6.451010\nBa Sb\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
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},
{
"id": "jvasp-64709",
"created_at": "2022-09-04T14:36:16.891130Z",
"updated_at": "2022-09-04T14:36:16.891149Z",
"structure_string": "Ba4 Be1 Br1\n1.0\n-0.000000 5.074924 5.074924\n5.074924 0.000000 5.074924\n5.074924 5.074924 0.000000\nBa Be Br\n4 1 1\ndirect\n0.125054 0.624981 0.624981 Ba\n0.624981 0.624981 0.624981 Ba\n0.624981 0.125054 0.624981 Ba\n0.624981 0.624981 0.125054 Ba\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Y3 Mg1\n1.0\n3.571786 0.000000 0.000000\n0.000000 5.579744 0.000000\n0.000000 0.000000 5.981023\nY Mg\n3 1\ndirect\n0.000000 0.000000 -0.005459 Y\n0.500001 0.000000 0.490386 Y\n0.500001 0.500000 0.845752 Y\n0.000000 0.500000 0.335986 Mg\n",
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"volume": 119.19970402013566,
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"formula_full": "Y3 Mg1",
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}
]
}