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{
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"results": [
{
"id": "jvasp-38100",
"created_at": "2022-09-04T14:38:00.627296Z",
"updated_at": "2022-09-04T14:38:00.627320Z",
"structure_string": "Rb2 Na1 Tl1 Cl6\n1.0\n0.000000 5.277059 5.277059\n5.277059 -0.000000 5.277059\n5.277059 5.277059 -0.000000\nRb Na Tl Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.246401 0.753599 0.753599 Cl\n0.246401 0.753599 0.246401 Cl\n0.753599 0.246401 0.753599 Cl\n0.753599 0.753599 0.246401 Cl\n0.246401 0.246401 0.753599 Cl\n0.753599 0.246401 0.246401 Cl\n",
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"formula_full": "Rb2 Na1 Tl1 Cl6",
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{
"id": "jvasp-42717",
"created_at": "2022-09-04T14:37:56.610482Z",
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"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.265734 -0.054061 -0.005311\n0.244580 5.917744 0.010781\n0.276426 1.122394 7.595279\nLi Mn B O\n2 4 4 12\ndirect\n0.901736 0.631728 0.697654 Li\n0.098264 0.368271 0.302346 Li\n0.413790 0.426527 0.823530 Mn\n0.095560 0.062845 0.682518 Mn\n0.904440 0.937154 0.317482 Mn\n0.586210 0.573472 0.176470 Mn\n0.418234 0.752304 0.495020 B\n0.924126 0.270037 0.991331 B\n0.075873 0.729962 0.008669 B\n0.581766 0.247695 0.504980 B\n0.959527 0.670375 0.177028 O\n0.840130 0.191057 0.478303 O\n0.438157 0.351535 0.369792 O\n0.464393 0.185038 0.670775 O\n0.535607 0.814961 0.329225 O\n0.323099 0.649323 0.988749 O\n0.159870 0.808942 0.521697 O\n0.040472 0.329623 0.822973 O\n0.943241 0.836405 0.870561 O\n0.056759 0.163594 0.129439 O\n0.561843 0.648464 0.630208 O\n0.676901 0.350675 0.011251 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 236.72228482108716,
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"formula_full": "Li2 Mn4 B4 O12",
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{
"id": "jvasp-87910",
"created_at": "2022-09-04T14:37:40.573614Z",
"updated_at": "2022-09-04T14:37:40.573643Z",
"structure_string": "Mg12 Mn8 Si12 O48\n1.0\n9.564288 0.000000 -3.381486\n-4.782145 8.282917 -3.381486\n-0.000000 -0.000000 10.144460\nMg Mn Si O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375001 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.750000 0.125000 0.375000 Mg\n0.750001 0.625000 0.875000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875001 0.750000 0.625000 Mg\n0.625001 0.875000 0.750000 Mg\n0.875002 0.625000 0.250000 Mg\n1.000000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n1.000000 0.500000 0.999999 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.999999 Mn\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.375000 0.625000 0.750000 Si\n0.125001 0.875000 0.250000 Si\n0.625000 0.375000 0.250000 Si\n0.375001 0.250000 0.625000 Si\n0.750001 0.375000 0.625000 Si\n0.125001 0.750000 0.875000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.625001 0.750000 0.375000 Si\n0.250000 0.625000 0.375000 Si\n0.750001 0.875000 0.125000 Si\n0.875000 0.125000 0.749999 Si\n0.191207 0.213459 0.589289 O\n0.786542 0.410710 0.808792 O\n0.022252 0.308793 0.898082 O\n0.124170 0.601919 0.910711 O\n0.213459 0.589290 0.191208 O\n0.213459 0.124170 0.022252 O\n0.589290 0.191208 0.213459 O\n0.601918 0.191208 0.477749 O\n0.713459 0.691208 0.089289 O\n0.910712 0.286542 0.308793 O\n0.808793 0.786542 0.410710 O\n0.101918 0.624169 0.410710 O\n0.691208 0.089289 0.713458 O\n0.089289 0.713458 0.691207 O\n0.977750 0.786542 0.875831 O\n0.808794 0.522252 0.398083 O\n0.410710 0.101918 0.624169 O\n0.398082 0.808793 0.522251 O\n0.875832 0.977749 0.786541 O\n0.624169 0.410710 0.101918 O\n0.101919 0.977749 0.691208 O\n0.398082 0.089289 0.875830 O\n0.089290 0.875832 0.398082 O\n0.522251 0.624169 0.713458 O\n0.624169 0.713458 0.522251 O\n0.691207 0.101918 0.977748 O\n0.522251 0.398082 0.808792 O\n0.308793 0.910711 0.286541 O\n0.410712 0.808793 0.786541 O\n0.286542 0.477749 0.375831 O\n0.022251 0.213459 0.124169 O\n0.191208 0.477749 0.601919 O\n0.589289 0.898082 0.375831 O\n0.124170 0.022252 0.213459 O\n0.477750 0.601919 0.191208 O\n0.375832 0.589290 0.898082 O\n0.898082 0.022252 0.308792 O\n0.786542 0.875832 0.977748 O\n0.601919 0.910711 0.124170 O\n0.477748 0.375830 0.286540 O\n0.375830 0.286542 0.477749 O\n0.308793 0.898082 0.022252 O\n0.286542 0.308793 0.910711 O\n0.713459 0.522252 0.624170 O\n0.977750 0.691208 0.101918 O\n0.875832 0.398082 0.089290 O\n0.910711 0.124170 0.601918 O\n0.898082 0.375830 0.589288 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"O"
],
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"density": 3.793980549079842,
"density_atomic": 0.09954629445638383,
"volume": 803.646187302853,
"volume_molar": 6.049588076468881,
"formula_full": "Mg12 Mn8 Si12 O48",
"formula_reduced": "Mg3Mn2(SiO4)3",
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"spacegroup": 230
},
{
"id": "jvasp-46901",
"created_at": "2022-09-04T14:38:00.619434Z",
"updated_at": "2022-09-04T14:38:00.619448Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n4.816369 2.885201 -0.036934\n-4.816369 2.885201 0.036934\n-0.092551 0.000000 5.166363\nLi V O F\n4 2 2 6\ndirect\n0.343172 0.956781 0.759084 Li\n0.061048 0.656740 0.274920 Li\n0.956781 0.343172 0.740915 Li\n0.656740 0.061048 0.225080 Li\n0.612688 0.612688 0.750000 V\n0.350763 0.350763 0.250000 V\n0.295598 0.508592 0.939032 O\n0.508592 0.295598 0.560967 O\n0.735740 0.999165 0.885932 F\n0.994321 0.271415 0.388468 F\n0.479758 0.734218 0.423281 F\n0.734218 0.479758 0.076719 F\n0.999165 0.735740 0.614067 F\n0.271415 0.994321 0.111532 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "F-Li-O-V",
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"density_atomic": 0.09751624296747523,
"volume": 143.56582630720757,
"volume_molar": 6.175525816769394,
"formula_full": "Li4 V2 O2 F6",
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{
"id": "jvasp-43681",
"created_at": "2022-09-04T14:37:56.610511Z",
"updated_at": "2022-09-04T14:37:56.610547Z",
"structure_string": "Li2 V4 O2 F10\n1.0\n0.000000 5.429698 0.012592\n4.997218 0.000000 0.000000\n0.000000 -0.720494 -7.479946\nLi V O F\n2 4 2 10\ndirect\n0.087844 0.518079 0.213562 Li\n0.087844 0.481921 0.713562 Li\n0.006690 0.981697 0.490729 V\n0.489788 0.484450 0.997199 V\n0.489788 0.515550 0.497199 V\n0.006691 0.018303 0.990730 V\n0.200703 0.699596 0.447862 O\n0.200704 0.300404 0.947863 O\n0.296112 0.207113 0.580817 F\n0.820946 0.320469 0.568292 F\n0.494045 0.366628 0.253467 F\n0.494045 0.633373 0.753468 F\n-0.004704 0.845990 0.746858 F\n0.296111 0.792888 0.080817 F\n0.688608 0.817608 0.421820 F\n0.688609 0.182392 0.921820 F\n0.820945 0.679532 0.068291 F\n-0.004704 0.154010 0.246858 F\n",
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"spacegroup": 7
},
{
"id": "jvasp-35633",
"created_at": "2022-09-04T14:37:41.278540Z",
"updated_at": "2022-09-04T14:37:41.278562Z",
"structure_string": "Mn1 Ag2 Ge1 Te4\n1.0\n6.227793 -0.000000 -0.000000\n-0.000000 6.227793 -0.000000\n-3.113896 -3.113896 6.452615\nMn Ag Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.249999 0.749999 0.500000 Ag\n0.749999 0.249999 0.500000 Ag\n0.500000 0.500000 0.000000 Ge\n0.366789 0.366789 0.240566 Te\n0.873776 0.873776 0.240566 Te\n0.126222 0.633210 0.759433 Te\n0.633210 0.126222 0.759433 Te\n",
"nsites": 8,
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],
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"density_atomic": 0.03196582338398918,
"volume": 250.26729028375303,
"volume_molar": 18.839310621406764,
"formula_full": "Mn1 Ag2 Ge1 Te4",
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{
"id": "jvasp-21175",
"created_at": "2022-09-04T14:38:00.557941Z",
"updated_at": "2022-09-04T14:38:00.557961Z",
"structure_string": "Ba6 Tb2 Ru4 O18\n1.0\n2.967793 -5.140368 -0.000000\n2.967793 5.140368 0.000000\n-0.000000 -0.000000 14.537202\nTb Ba Ru O\n2 6 4 18\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333332 0.404659 Ba\n0.000000 0.000000 0.750000 Ba\n0.333332 0.666667 0.595341 Ba\n0.333332 0.666667 0.904659 Ba\n0.666667 0.333332 0.095341 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333332 0.835185 Ru\n0.333332 0.666667 0.335185 Ru\n0.333332 0.666667 0.164815 Ru\n0.666667 0.333332 0.664815 Ru\n0.509103 0.490896 0.750000 O\n0.490896 0.509103 0.250000 O\n0.018208 0.509103 0.250000 O\n0.509103 0.018208 0.750000 O\n0.823064 0.646127 0.588861 O\n0.646127 0.823064 0.088861 O\n0.176935 0.823064 0.088861 O\n0.823064 0.176935 0.588861 O\n0.823064 0.176935 0.911139 O\n0.176935 0.353872 0.411139 O\n0.646127 0.823064 0.411139 O\n0.176935 0.353872 0.088861 O\n0.176935 0.823064 0.411139 O\n0.981791 0.490896 0.750000 O\n0.823064 0.646127 0.911139 O\n0.353872 0.176935 0.911139 O\n0.353872 0.176935 0.588861 O\n0.490896 0.981791 0.250000 O\n",
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"formula_full": "Ba6 Tb2 Ru4 O18",
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{
"id": "jvasp-38116",
"created_at": "2022-09-04T14:38:00.616227Z",
"updated_at": "2022-09-04T14:38:00.616238Z",
"structure_string": "Rb2 Li1 Tl1 Cl6\n1.0\n0.000000 5.130811 5.130811\n5.130811 0.000000 5.130811\n5.130811 5.130811 0.000000\nRb Li Tl Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tl\n0.245946 0.754054 0.754054 Cl\n0.245946 0.754054 0.245946 Cl\n0.754054 0.245946 0.754054 Cl\n0.754054 0.754054 0.245946 Cl\n0.245946 0.245946 0.754054 Cl\n0.754054 0.245946 0.245946 Cl\n",
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"elements": [
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"density_atomic": 0.03701791491468361,
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"formula_full": "Rb2 Li1 Tl1 Cl6",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:37:56.569850Z",
"updated_at": "2022-09-04T14:37:56.569874Z",
"structure_string": "Li4 Fe2 Cu3 O10\n1.0\n5.017789 0.090060 0.077077\n-1.471491 5.002118 -0.132845\n-1.657772 -2.289933 6.970876\nLi Fe Cu O\n4 2 3 10\ndirect\n0.221463 0.914487 0.401406 Li\n0.395077 0.291279 0.773106 Li\n0.604924 0.708723 0.226896 Li\n0.778539 0.085515 0.598596 Li\n0.094897 0.680133 0.686078 Fe\n0.905105 0.319868 0.313924 Fe\n0.000000 0.500000 0.000000 Cu\n0.693197 0.876762 0.892088 Cu\n0.306804 0.123239 0.107914 Cu\n0.878894 0.674524 0.458041 O\n0.566382 0.102161 0.331377 O\n0.793492 0.475622 0.755539 O\n0.206510 0.524379 0.244462 O\n0.056468 0.021706 0.834417 O\n0.121108 0.325478 0.541961 O\n0.334216 0.660720 0.917073 O\n0.665786 0.339282 0.082928 O\n0.433620 0.897840 0.668625 O\n0.943533 0.978296 0.165585 O\n",
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],
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"density": 4.642841987326604,
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"volume": 175.28206887401006,
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"formula_full": "Li4 Fe2 Cu3 O10",
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"formula_anonymous": "A2B3C4D10",
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{
"id": "jvasp-29093",
"created_at": "2022-09-04T14:38:00.540198Z",
"updated_at": "2022-09-04T14:38:00.540216Z",
"structure_string": "Te6 Mo3 W1 S2\n1.0\n3.469145 -0.000000 -0.000000\n-1.734572 3.004173 0.000579\n-0.000000 0.006604 34.421836\nTe Mo W S\n6 3 1 2\ndirect\n0.333914 0.667829 0.730854 Te\n0.666095 0.332187 0.030226 Te\n0.666970 0.333937 0.412987 Te\n0.665813 0.331625 0.137705 Te\n0.666674 0.333345 0.520481 Te\n0.334291 0.668581 0.622949 Te\n0.332611 0.665220 0.083880 Mo\n0.333497 0.666990 0.466775 Mo\n0.666456 0.332909 0.275306 Mo\n0.667453 0.334903 0.676966 W\n0.333122 0.666244 0.318385 S\n0.333109 0.666218 0.232235 S\n",
"nsites": 12,
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],
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"density_atomic": 0.03345028635676579,
"volume": 358.74132352749893,
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"formula_full": "Te6 Mo3 W1 S2",
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},
{
"id": "jvasp-46743",
"created_at": "2022-09-04T14:38:00.738393Z",
"updated_at": "2022-09-04T14:38:00.738407Z",
"structure_string": "Li3 Mn1 Si2 O7\n1.0\n4.620770 -0.002577 0.006402\n-2.296266 4.695438 -0.028869\n-0.089609 -1.266567 6.618418\nLi Mn Si O\n3 1 2 7\ndirect\n0.708347 0.416020 0.151304 Li\n0.845918 0.714112 0.550149 Li\n0.283938 0.570148 0.832348 Li\n-0.006751 -0.005534 0.006633 Mn\n0.585492 0.163311 0.713549 Si\n0.436123 0.835610 0.289579 Si\n0.755212 0.083776 0.204234 O\n0.891002 0.457162 0.692228 O\n0.367923 0.235274 0.889798 O\n0.689010 0.921657 0.785574 O\n0.515060 0.579366 0.329453 O\n0.338730 0.986279 0.501922 O\n0.130914 0.742708 0.115170 O\n",
"nsites": 13,
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],
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"formula_full": "Li3 Mn1 Si2 O7",
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{
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"created_at": "2022-09-04T14:37:41.892089Z",
"updated_at": "2022-09-04T14:37:41.892105Z",
"structure_string": "Rb2 Sb2 Br2 F6\n1.0\n4.415251 -0.009793 -0.056299\n-1.799316 7.415549 -0.012300\n-1.485996 -3.543253 8.092635\nRb Sb Br F\n2 2 2 6\ndirect\n0.983132 0.305839 0.648997 Rb\n0.016866 0.694162 0.351003 Rb\n0.305997 0.159447 0.207918 Sb\n0.694002 0.840554 0.792083 Sb\n0.429995 0.761360 0.064769 Br\n0.570003 0.238641 0.935232 Br\n0.597600 0.549680 0.677720 F\n0.695665 0.885740 0.583031 F\n0.304333 0.114261 0.416970 F\n0.402398 0.450321 0.322280 F\n0.211087 0.762997 0.698131 F\n0.788912 0.237004 0.301869 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"Sb",
"Br",
"F"
],
"chemical_system": "Br-F-Rb-Sb",
"density": 4.334800700713292,
"density_atomic": 0.04551478832005636,
"volume": 263.65057254835415,
"volume_molar": 13.23117382783984,
"formula_full": "Rb2 Sb2 Br2 F6",
"formula_reduced": "RbSbBrF3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.0,
"spacegroup": 2
}
]
}