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{
"id": "jvasp-24911",
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"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",
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{
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{
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"updated_at": "2022-09-04T14:35:58.055738Z",
"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",
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"formula_full": "Ca2 Fe1 W1 O6",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:37:05.375580Z",
"updated_at": "2022-09-04T14:37:05.375589Z",
"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",
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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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"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",
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"density_atomic": 0.09224194994585969,
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"formula_full": "Ca1 Fe2 Si4 O12",
"formula_reduced": "CaFe2(SiO3)4",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 5
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{
"id": "jvasp-55320",
"created_at": "2022-09-04T14:36:51.936999Z",
"updated_at": "2022-09-04T14:36:51.937023Z",
"structure_string": "Ca2 Fe2 Si4 O12\n1.0\n5.114136 -0.137438 1.070761\n1.258324 6.546833 0.619812\n-0.183744 0.182021 6.690417\nCa Fe Si O\n2 2 4 12\ndirect\n0.750001 0.303227 0.696772 Ca\n0.250000 0.696772 0.303228 Ca\n0.750000 0.918229 0.081771 Fe\n0.250001 0.081771 0.918230 Fe\n0.268240 0.192788 0.385828 Si\n0.768240 0.385828 0.192788 Si\n0.731761 0.807211 0.614172 Si\n0.231761 0.614171 0.807212 Si\n-0.014338 0.624947 0.672269 O\n0.014339 0.375052 0.327732 O\n0.828933 0.886565 0.382224 O\n0.671067 0.617775 0.113434 O\n0.846388 0.217208 0.027503 O\n0.328934 0.382224 0.886566 O\n0.514339 0.327731 0.375052 O\n0.153613 0.782791 0.972497 O\n0.346388 0.027503 0.217208 O\n0.653613 0.972496 0.782792 O\n0.171068 0.113434 0.617776 O\n0.485662 0.672268 0.624948 O\n",
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{
"id": "jvasp-19388",
"created_at": "2022-09-04T14:38:35.021122Z",
"updated_at": "2022-09-04T14:38:35.021156Z",
"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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"formula_full": "Ca4 Fe2 Sb2 O12",
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{
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"created_at": "2022-09-04T14:36:03.109825Z",
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"structure_string": "Ca2 Fe2 S2 O2\n1.0\n-1.881971 -3.259671 0.000000\n-1.881971 3.259671 0.000000\n0.000000 0.000000 -11.091922\nCa Fe S O\n2 2 2 2\ndirect\n0.333333 0.666667 0.792387 Ca\n0.666667 0.333333 0.292388 Ca\n0.000000 0.000000 0.056069 Fe\n0.000000 0.000000 0.556069 Fe\n0.666667 0.333333 0.975991 S\n0.333333 0.666667 0.475991 S\n0.000000 0.000000 0.224513 O\n0.000000 0.000000 0.724513 O\n",
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"formula_full": "Ca2 Fe2 S2 O2",
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{
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"created_at": "2022-09-04T14:37:20.197305Z",
"updated_at": "2022-09-04T14:37:20.197325Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409717 0.001523 -0.181481\n-0.186736 6.406996 -0.181481\n0.001479 0.001523 6.412286\nCa Fe Rh O\n6 2 2 12\ndirect\n0.618827 0.881173 0.250000 Ca\n0.250000 0.618827 0.881174 Ca\n0.881173 0.249999 0.618828 Ca\n0.381173 0.118826 0.750001 Ca\n0.118826 0.750000 0.381174 Ca\n0.750000 0.381173 0.118827 Ca\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750001 Fe\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500001 Rh\n0.960500 0.097437 0.299428 O\n0.539500 0.200572 0.402563 O\n0.402562 0.539500 0.200572 O\n0.200572 0.402562 0.539500 O\n0.700572 0.039499 0.902563 O\n0.799428 0.597438 0.460501 O\n0.039499 0.902562 0.700573 O\n0.460500 0.799428 0.597439 O\n0.597438 0.460500 0.799429 O\n0.299427 0.960500 0.097438 O\n0.902562 0.700572 0.039500 O\n0.097438 0.299428 0.960501 O\n",
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{
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"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409837 0.001389 -0.181615\n-0.186873 6.407113 -0.181615\n0.001348 0.001389 6.412410\nCa Fe Rh O\n6 2 2 12\ndirect\n0.750001 0.381156 0.118844 Ca\n0.118845 0.750000 0.381155 Ca\n0.381156 0.118844 0.750000 Ca\n0.881156 0.250000 0.618844 Ca\n0.250001 0.618844 0.881155 Ca\n0.618845 0.881156 0.249999 Ca\n0.750001 0.750000 0.749999 Fe\n0.250000 0.250000 0.250000 Fe\n0.500001 0.500000 0.499999 Rh\n0.000000 0.000000 0.000000 Rh\n0.097485 0.299412 0.960475 O\n0.799412 0.597485 0.460474 O\n0.539525 0.200589 0.402515 O\n0.402515 0.539525 0.200588 O\n0.200589 0.402515 0.539525 O\n0.700589 0.039525 0.902515 O\n0.902516 0.700588 0.039524 O\n0.039526 0.902515 0.700588 O\n0.460476 0.799411 0.597484 O\n0.597486 0.460475 0.799411 O\n0.960476 0.097485 0.299411 O\n0.299412 0.960475 0.097484 O\n",
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"formula_full": "Ca6 Fe2 Rh2 O12",
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{
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"created_at": "2022-09-04T14:38:31.341473Z",
"updated_at": "2022-09-04T14:38:31.341493Z",
"structure_string": "Ca4 Fe2 Os2 O12\n1.0\n5.571793 0.000000 0.000000\n-0.000000 4.399933 3.082192\n-0.000000 -0.012842 9.363963\nCa Fe Os O\n4 2 2 12\ndirect\n0.442349 0.765272 0.749151 Ca\n0.057651 0.765272 0.249151 Ca\n0.557650 0.234728 0.250848 Ca\n0.942349 0.234728 0.750848 Ca\n0.000000 0.000000 0.500000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Os\n0.000000 0.500000 -0.000000 Os\n0.972181 0.347468 0.247371 O\n0.527818 0.347468 0.747371 O\n0.205690 0.256875 0.549556 O\n0.294310 0.256875 0.049556 O\n0.794310 0.743124 0.450443 O\n0.800720 0.154675 0.048202 O\n0.199279 0.845325 0.951798 O\n0.300720 0.845324 0.451798 O\n0.472181 0.652532 0.252629 O\n0.699279 0.154676 0.548201 O\n0.705690 0.743125 0.950443 O\n0.027818 0.652532 0.752629 O\n",
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"formula_full": "Ca4 Fe2 Os2 O12",
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}
]
}