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{
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"structure_string": "Ca4 Fe2 Sb2 O12\n1.0\n0.000000 5.474400 0.005246\n7.722236 0.000000 0.000000\n0.000000 -0.023183 -5.646269\nCa Fe Sb O\n4 2 2 12\ndirect\n0.481380 0.750000 0.431965 Ca\n0.518621 0.250000 0.568034 Ca\n0.005427 0.750000 0.955275 Ca\n-0.005427 0.250000 0.044725 Ca\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.295384 0.548899 0.697673 O\n0.578838 0.750000 0.023420 O\n0.704617 0.048898 0.302326 O\n0.107045 0.250000 0.464078 O\n0.192421 0.949367 0.208373 O\n0.807579 0.050633 0.791626 O\n0.192421 0.550634 0.208373 O\n0.295384 0.951102 0.697673 O\n0.892956 0.750000 0.535922 O\n0.704617 0.451102 0.302326 O\n0.807579 0.449367 0.791626 O\n0.421162 0.250000 0.976579 O\n",
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{
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"formula_full": "Ca2 Fe2 Si4 O12",
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{
"id": "jvasp-10921",
"created_at": "2022-09-04T14:37:19.516496Z",
"updated_at": "2022-09-04T14:37:19.516515Z",
"structure_string": "Ca1 Fe2 Si4 O12\n1.0\n5.122383 -0.047558 1.166955\n1.399816 6.248190 0.531749\n-0.000060 0.069600 6.424739\nCa Fe Si O\n1 2 4 12\ndirect\n0.250000 0.699450 0.300550 Ca\n0.750000 0.917408 0.082592 Fe\n0.250000 0.090362 0.909638 Fe\n0.265655 0.201625 0.391783 Si\n0.777062 0.384048 0.197580 Si\n0.722938 0.802420 0.615952 Si\n0.234345 0.608218 0.798375 Si\n0.004321 0.640391 0.654357 O\n0.003883 0.378355 0.339062 O\n0.812839 0.897404 0.373549 O\n0.687162 0.626451 0.102596 O\n0.874383 0.183445 0.034715 O\n0.138125 0.805646 0.968726 O\n0.495680 0.345643 0.359609 O\n0.361876 0.031274 0.194354 O\n0.293553 0.376074 0.913233 O\n0.625618 0.965285 0.816555 O\n0.206447 0.086767 0.623926 O\n0.496118 0.660937 0.621646 O\n",
"nsites": 19,
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"elements": [
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],
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"volume": 205.98003415096736,
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"formula_full": "Ca1 Fe2 Si4 O12",
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{
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"created_at": "2022-09-04T14:36:38.616438Z",
"updated_at": "2022-09-04T14:36:38.616487Z",
"structure_string": "Ca1 Fe1 Si2 Rh1\n1.0\n3.803844 0.013015 -4.236791\n-0.548530 3.764108 -4.236791\n-0.011217 -0.013015 5.693812\nCa Fe Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.749999 0.250000 0.499999 Fe\n0.631630 0.631630 -0.000001 Si\n0.368369 0.368369 -0.000000 Si\n0.249999 0.750001 0.500000 Rh\n",
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{
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"structure_string": "Ca1 Fe1 W1 O6\n1.0\n4.606404 0.000047 2.659588\n1.535511 4.342945 2.659590\n0.000067 0.000050 5.319060\nCa Fe W O\n1 1 1 6\ndirect\n0.750000 0.750003 0.750002 Ca\n0.499998 0.500001 0.500002 Fe\n0.999997 -0.000000 0.999998 W\n0.254635 0.745373 0.745369 O\n0.254629 0.745371 0.254626 O\n0.745372 0.254634 0.745370 O\n0.254630 0.254628 0.745368 O\n0.745369 0.254628 0.254628 O\n0.745371 0.745374 0.254633 O\n",
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"formula_full": "Ca1 Fe1 W1 O6",
"formula_reduced": "CaFeWO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 216
},
{
"id": "jvasp-85481",
"created_at": "2022-09-04T14:35:58.055722Z",
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"structure_string": "Ca2 Fe1 W1 O6\n1.0\n4.675528 -0.001231 2.700595\n1.573733 4.398941 2.676541\n-0.005478 -0.034439 5.408853\nCa Fe W O\n2 1 1 6\ndirect\n0.247517 0.240251 0.264599 Ca\n0.752494 0.759747 0.735401 Ca\n0.500000 0.499999 0.500001 Fe\n0.000001 0.000003 0.000000 W\n0.249544 0.666584 0.834191 O\n0.206286 0.795215 0.293848 O\n0.793713 0.204788 0.706149 O\n0.295066 0.205077 0.705727 O\n0.750446 0.333414 0.165808 O\n0.704932 0.794918 0.294278 O\n",
"nsites": 10,
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],
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"density_atomic": 0.08960085633264926,
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"formula_full": "Ca2 Fe1 W1 O6",
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"spacegroup": 12
},
{
"id": "jvasp-11757",
"created_at": "2022-09-04T14:37:06.999483Z",
"updated_at": "2022-09-04T14:37:06.999502Z",
"structure_string": "Ca2 Fe1 W1 O6\n1.0\n4.816588 -0.000000 2.780859\n1.605529 4.541124 2.780859\n-0.000000 -0.000000 5.561717\nCa Fe W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250001 Ca\n0.750000 0.750000 0.750002 Ca\n0.500001 0.500000 0.499999 Fe\n0.000000 0.000000 0.000000 W\n0.245720 0.754282 0.754282 O\n0.245720 0.754282 0.245717 O\n0.754283 0.245718 0.754282 O\n0.245720 0.245718 0.754281 O\n0.754283 0.245718 0.245718 O\n0.754281 0.754282 0.245719 O\n",
"nsites": 10,
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],
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"density_atomic": 0.08220311085984504,
"volume": 121.64989737492827,
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"formula_full": "Ca2 Fe1 W1 O6",
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},
{
"id": "jvasp-24911",
"created_at": "2022-09-04T14:37:43.825430Z",
"updated_at": "2022-09-04T14:37:43.825456Z",
"structure_string": "Ca4 Ga4 B4 O16\n1.0\n5.896721 0.000000 0.000000\n0.000000 7.354268 -3.942112\n0.000000 -0.004292 8.822984\nCa Ga B O\n4 4 4 16\ndirect\n0.899702 0.448096 0.180885 Ca\n0.399703 0.732789 0.180885 Ca\n0.899702 0.551904 0.819115 Ca\n0.399703 0.267212 0.819115 Ca\n0.627509 0.224748 0.411633 Ga\n0.127509 0.813116 0.588367 Ga\n0.127509 0.186885 0.411633 Ga\n0.627509 0.775252 0.588367 Ga\n0.358463 0.651821 0.784710 B\n0.858463 0.132889 0.784710 B\n0.358463 0.348180 0.215290 B\n0.858463 0.867111 0.215290 B\n0.166564 0.719166 0.742595 O\n0.666564 0.023429 0.742594 O\n0.882780 0.309549 0.543644 O\n0.075887 0.064156 0.729602 O\n0.666564 0.976572 0.257406 O\n0.575886 0.334553 0.270398 O\n0.382780 0.234095 0.543643 O\n0.323095 0.428798 0.113533 O\n0.075887 0.935844 0.270398 O\n0.323095 0.571203 0.886467 O\n0.823095 0.315267 0.886467 O\n0.882780 0.690451 0.456357 O\n0.823095 0.684734 0.113533 O\n0.166564 0.280834 0.257406 O\n0.382780 0.765906 0.456357 O\n0.575886 0.665448 0.729602 O\n",
"nsites": 28,
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],
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"density_atomic": 0.07319910435761258,
"volume": 382.5183415251453,
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"formula_full": "Ca4 Ga4 B4 O16",
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{
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"created_at": "2022-09-04T14:37:19.992227Z",
"updated_at": "2022-09-04T14:37:19.992257Z",
"structure_string": "Ca1 Ga1 Ge1 H1\n1.0\n2.067772 -3.581487 -0.000000\n2.067772 3.581487 0.000000\n-0.000000 -0.000000 4.771809\nCa Ga Ge H\n1 1 1 1\ndirect\n0.000000 0.000000 -0.001078 Ca\n0.666667 0.333332 0.565370 Ga\n0.333332 0.666667 0.422379 Ge\n0.666667 0.333332 0.932128 H\n",
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"formula_full": "Ca1 Ga1 Ge1 H1",
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"spacegroup": 156
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{
"id": "jvasp-99308",
"created_at": "2022-09-04T14:36:31.123277Z",
"updated_at": "2022-09-04T14:36:31.123302Z",
"structure_string": "Ca12 Ga8 Ge12 O48\n1.0\n6.182284 6.182284 6.182284\n6.182284 -6.182284 -6.182284\n-6.182284 6.182284 -6.182284\nCa Ga Ge O\n12 8 12 48\ndirect\n0.125000 0.874999 0.749999 Ca\n0.375000 0.625000 0.250000 Ca\n0.250000 0.874999 0.125000 Ca\n0.749999 0.625000 0.375000 Ca\n0.375000 0.250000 0.125000 Ca\n0.125000 0.749999 0.375000 Ca\n0.874999 0.125000 0.250000 Ca\n0.625000 0.375000 0.749999 Ca\n0.749999 0.125000 0.874999 Ca\n0.250000 0.375000 0.625000 Ca\n0.625000 0.749999 0.874999 Ca\n0.874999 0.250000 0.625000 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.749999 0.874999 0.625000 Ge\n0.625000 0.250000 0.375000 Ge\n0.874999 0.749999 0.125000 Ge\n0.250000 0.625000 0.874999 Ge\n0.125000 0.375000 0.250000 Ge\n0.375000 0.125000 0.749999 Ge\n0.125000 0.250000 0.874999 Ge\n0.749999 0.375000 0.125000 Ge\n0.250000 0.125000 0.375000 Ge\n0.625000 0.874999 0.250000 Ge\n0.874999 0.625000 0.749999 Ge\n0.375000 0.749999 0.625000 Ge\n0.618018 0.202345 0.518800 O\n0.683545 0.599218 0.981199 O\n0.881981 0.900781 0.084327 O\n0.400781 0.584326 0.881981 O\n0.099219 0.481199 0.683545 O\n0.702345 0.018800 0.618018 O\n0.797654 0.915673 0.816454 O\n0.518800 0.118019 0.702345 O\n0.415673 0.316454 0.797654 O\n0.084327 0.381981 0.400781 O\n0.381981 0.797654 0.481199 O\n0.183545 0.702345 0.584326 O\n0.316454 0.400781 0.018800 O\n0.118019 0.099219 0.915673 O\n0.599218 0.415673 0.118019 O\n0.900781 0.518800 0.316454 O\n0.297654 0.981199 0.381981 O\n0.202345 0.084327 0.183545 O\n0.481199 0.881981 0.297654 O\n0.584326 0.683545 0.202345 O\n0.816454 0.297654 0.415673 O\n0.981199 0.183545 0.099219 O\n0.618018 0.915673 0.099219 O\n0.481199 0.099219 0.183545 O\n0.881981 0.481199 0.797654 O\n0.900781 0.881981 0.584326 O\n0.599218 0.683545 0.481199 O\n0.202345 0.618018 0.018800 O\n0.297654 0.816454 0.915673 O\n0.018800 0.702345 0.118019 O\n0.915673 0.797654 0.316454 O\n0.584326 0.400781 0.381981 O\n0.915673 0.618018 0.599218 O\n0.316454 0.415673 0.297654 O\n0.118019 0.518800 0.202345 O\n0.183545 0.981199 0.599218 O\n0.381981 0.084327 0.900781 O\n0.099219 0.118019 0.415673 O\n0.400781 0.316454 0.518800 O\n0.797654 0.381981 0.981199 O\n0.702345 0.183545 0.084327 O\n0.981199 0.297654 0.881981 O\n0.084327 0.202345 0.683545 O\n0.415673 0.599218 0.618018 O\n0.518800 0.900781 0.816454 O\n0.683545 0.584326 0.702345 O\n0.816454 0.018800 0.400781 O\n0.018800 0.816454 0.900781 O\n",
"nsites": 80,
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],
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"volume_molar": 7.114882983622665,
"formula_full": "Ca12 Ga8 Ge12 O48",
"formula_reduced": "Ca3Ga2(GeO4)3",
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},
{
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"created_at": "2022-09-04T14:38:42.562015Z",
"updated_at": "2022-09-04T14:38:42.562043Z",
"structure_string": "Ca3 Ga3 Ge3 O14\n1.0\n8.165438 -0.000000 0.000000\n-4.082719 7.071477 0.000000\n-0.000000 -0.000000 5.034037\nCa Ga Ge O\n3 3 3 14\ndirect\n0.579290 0.000000 -0.000000 Ca\n0.000000 0.579290 -0.000000 Ca\n0.420711 0.420711 -0.000000 Ca\n0.240860 0.000000 0.500000 Ga\n0.000000 0.240861 0.500000 Ga\n0.759140 0.759140 0.500000 Ga\n0.333333 0.666667 0.542682 Ge\n0.666667 0.333333 0.457319 Ge\n0.000000 0.000000 0.000000 Ge\n0.860363 0.075345 0.769566 O\n0.924655 0.785018 0.769566 O\n0.075345 0.860363 0.230435 O\n0.214983 0.139638 0.769566 O\n0.785018 0.924655 0.230435 O\n0.139638 0.214983 0.230435 O\n0.145714 0.463540 0.700403 O\n0.317827 0.854286 0.700403 O\n0.682173 0.536460 0.299598 O\n0.333333 0.666667 0.197111 O\n0.854286 0.317827 0.299598 O\n0.463540 0.145714 0.299598 O\n0.536460 0.682173 0.700403 O\n0.666667 0.333333 0.802889 O\n",
"nsites": 23,
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"elements": [
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],
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"formula_full": "Ca3 Ga3 Ge3 O14",
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{
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"updated_at": "2022-09-04T14:37:19.253538Z",
"structure_string": "Ca1 Ga1 Si1 H1\n1.0\n2.042891 -3.538392 0.000000\n2.042891 3.538392 -0.000000\n0.000000 0.000000 4.762994\nCa Ga Si H\n1 1 1 1\ndirect\n0.000000 0.000000 -0.003145 Ca\n0.666667 0.333333 0.558160 Ga\n0.333333 0.666667 0.432122 Si\n0.666667 0.333333 0.928362 H\n",
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"volume": 68.85907266294701,
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"formula_full": "Ca1 Ga1 Si1 H1",
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}
]
}