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{
"id": "jvasp-119508",
"created_at": "2022-09-04T14:38:51.092541Z",
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"structure_string": "Al4 Ni15 Sn1\n1.0\n3.598251 -0.000000 0.000000\n0.000000 3.598251 0.000000\n-0.000000 -0.000000 17.814774\nAl Ni Sn\n4 15 1\ndirect\n0.000000 0.000000 0.206750 Al\n0.000000 0.000000 0.402181 Al\n0.000000 0.000000 0.597819 Al\n0.000000 0.000000 0.793250 Al\n-0.000000 0.500000 0.695611 Ni\n-0.000000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.304388 Ni\n-0.000000 0.500000 0.108928 Ni\n0.500000 0.000000 0.891072 Ni\n0.500000 0.000000 0.695611 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.108928 Ni\n-0.000000 0.500000 0.891072 Ni\n0.500000 0.500000 0.793863 Ni\n0.500000 0.500000 0.597915 Ni\n0.500000 0.500000 0.402085 Ni\n0.500000 0.500000 0.206137 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.000000 0.304388 Ni\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Li2 V4 F14\n1.0\n7.168145 -0.202836 1.994732\n3.693368 6.146745 1.994732\n0.042229 0.023109 5.162968\nLi V F\n2 4 14\ndirect\n0.507716 0.492285 0.250000 Li\n0.492285 0.507716 0.750000 Li\n0.660103 0.011765 0.732164 V\n0.011765 0.660103 0.232164 V\n0.339898 0.988235 0.267835 V\n0.988236 0.339898 0.767835 V\n0.148857 0.078032 0.013512 F\n0.078032 0.148857 0.513512 F\n0.578345 0.805570 0.005185 F\n0.805570 0.578344 0.505185 F\n-0.000000 0.500000 -0.000000 F\n0.500001 -0.000000 0.500000 F\n0.851144 0.921968 0.986487 F\n0.421656 0.194430 -0.005186 F\n0.364255 0.720516 0.464531 F\n0.921968 0.851144 0.486487 F\n0.279485 0.635746 0.035468 F\n0.635746 0.279485 0.535468 F\n0.194430 0.421656 0.494814 F\n0.720516 0.364254 0.964531 F\n",
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{
"id": "jvasp-10818",
"created_at": "2022-09-04T14:36:43.479375Z",
"updated_at": "2022-09-04T14:36:43.479390Z",
"structure_string": "Mg1 Mn4 S8\n1.0\n6.878561 0.006076 0.004296\n3.444542 5.966120 0.000000\n3.444542 1.988707 5.624914\nMg Mn S\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500001 0.500000 Mn\n0.499999 0.000001 0.500000 Mn\n0.259321 0.256848 0.256848 S\n0.259320 0.256849 0.726984 S\n0.259321 0.726984 0.256848 S\n0.727599 0.257467 0.257467 S\n0.272400 0.742534 0.742533 S\n0.740678 0.743153 0.273016 S\n0.740678 0.273017 0.743152 S\n0.740678 0.743153 0.743152 S\n",
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"volume": 230.66044188467305,
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{
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"created_at": "2022-09-04T14:35:59.442793Z",
"updated_at": "2022-09-04T14:35:59.442818Z",
"structure_string": "Au4 Br4\n1.0\n6.024684 0.117612 -3.121107\n-3.826349 5.578240 -0.542446\n0.080675 -0.117612 6.784660\nAu Br\n4 4\ndirect\n-0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 -0.000001 Au\n0.500000 -0.000000 -0.000000 Au\n0.749999 0.566402 0.816401 Br\n0.249999 0.816402 0.566401 Br\n0.250000 0.433598 0.183597 Br\n0.749999 0.183598 0.433597 Br\n",
"nsites": 8,
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"spacegroup": 141
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{
"id": "jvasp-86892",
"created_at": "2022-09-04T14:35:54.934915Z",
"updated_at": "2022-09-04T14:35:54.934945Z",
"structure_string": "Au4 Br4\n1.0\n6.024684 0.117612 -3.121107\n-3.826349 5.578240 -0.542446\n0.080675 -0.117612 6.784660\nAu Br\n4 4\ndirect\n-0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.499999 0.500000 -0.000001 Au\n0.500000 -0.000000 -0.000000 Au\n0.749999 0.566402 0.816401 Br\n0.249999 0.816402 0.566401 Br\n0.250000 0.433598 0.183597 Br\n0.749999 0.183598 0.433597 Br\n",
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},
{
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"created_at": "2022-09-04T14:36:49.548138Z",
"updated_at": "2022-09-04T14:36:49.548153Z",
"structure_string": "Ba4\n1.0\n-3.848392 -4.159773 0.000000\n-3.848392 4.159773 0.000000\n0.000000 0.000000 -7.206057\nBa\n4\ndirect\n0.374948 0.125052 0.250000 Ba\n0.625052 0.874948 0.750000 Ba\n0.874954 0.625045 0.250000 Ba\n0.125046 0.374954 0.750000 Ba\n",
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"density_atomic": 0.017337375991168236,
"volume": 230.71542095168402,
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"formula_full": "Ba4",
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"spacegroup": 191
},
{
"id": "jvasp-117127",
"created_at": "2022-09-04T14:38:48.150033Z",
"updated_at": "2022-09-04T14:38:48.150059Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.688860 0.000344 3.513959\n6.087900 2.770978 3.513959\n-0.012024 -0.002608 12.443362\nLi Mn Co O\n8 2 4 14\ndirect\n0.000001 -0.000000 0.500000 Li\n0.296058 0.296058 0.058961 Li\n0.573907 0.573904 0.646207 Li\n0.426095 0.426094 0.353793 Li\n0.703944 0.703941 0.941039 Li\n0.871898 0.871896 0.186324 Li\n0.128104 0.128102 0.813676 Li\n0.500000 0.500000 0.000000 Li\n0.356440 0.356438 0.715490 Mn\n0.643562 0.643560 0.284510 Mn\n0.784216 0.784213 0.572530 Co\n0.068331 0.068331 0.142717 Co\n0.931671 0.931668 0.857283 Co\n0.215786 0.215785 0.427470 Co\n0.893558 0.893557 0.021457 O\n0.955763 0.955760 0.681959 O\n0.241571 0.241570 0.258339 O\n0.526226 0.526224 0.822046 O\n0.382208 0.382207 0.546491 O\n0.667533 0.667532 0.121797 O\n0.809292 0.809290 0.406841 O\n0.106444 0.106442 0.978543 O\n0.044239 0.044239 0.318041 O\n0.332469 0.332466 0.878203 O\n0.617794 0.617792 0.453509 O\n0.473776 0.473775 0.177954 O\n0.758431 0.758429 0.741661 O\n0.190710 0.190709 0.593159 O\n",
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],
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"volume": 230.73029386360813,
"volume_molar": 4.962465383010044,
"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-58165",
"created_at": "2022-09-04T14:36:58.556063Z",
"updated_at": "2022-09-04T14:36:58.556088Z",
"structure_string": "Ca4 Ti2 Ir2 O12\n1.0\n0.000000 5.396992 -0.003139\n5.547233 0.000000 0.000000\n0.000000 -5.376459 -7.703725\nCa Ti Ir O\n4 2 2 12\ndirect\n0.262523 0.052029 0.250427 Ca\n0.737477 0.552029 0.249573 Ca\n0.262524 0.447970 0.750428 Ca\n0.737477 0.947970 0.749574 Ca\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.754912 0.208815 0.953909 O\n0.660659 0.701315 0.956067 O\n0.245088 0.708815 0.546092 O\n0.840127 0.976491 0.253216 O\n0.159874 0.023508 0.746785 O\n0.245088 0.791184 0.046092 O\n0.339341 0.298684 0.043934 O\n0.660659 0.798684 0.456067 O\n0.339341 0.201316 0.543934 O\n0.840127 0.523508 0.753216 O\n0.754912 0.291184 0.453909 O\n0.159873 0.476491 0.246785 O\n",
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"elements": [
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],
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"density": 5.991201763162093,
"density_atomic": 0.08668117529315249,
"volume": 230.73060479810928,
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"formula_full": "Ca4 Ti2 Ir2 O12",
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{
"id": "jvasp-48716",
"created_at": "2022-09-04T14:35:53.042754Z",
"updated_at": "2022-09-04T14:35:53.042774Z",
"structure_string": "Mn2 P2 H4 C2 O12\n1.0\n5.990732 0.000000 -0.010361\n-2.995366 7.488367 0.005180\n-2.069203 0.000000 5.146931\nMn P H C O\n2 2 4 2 12\ndirect\n0.194318 0.388638 0.500000 Mn\n0.805681 0.611363 0.500000 Mn\n0.330296 0.660591 0.000000 P\n0.669704 0.339409 0.000000 P\n0.179182 0.811351 0.180229 H\n0.632167 0.811351 0.819771 H\n0.367832 0.188650 0.180229 H\n0.820818 0.188650 0.819771 H\n0.102520 -0.000000 0.447799 C\n0.897480 -0.000000 0.552201 C\n0.816585 0.216260 -0.009773 O\n0.399674 0.216260 0.009773 O\n0.611226 0.448580 0.749840 O\n0.745973 0.849155 0.590062 O\n0.254027 0.150845 0.409937 O\n0.103181 0.849155 0.409937 O\n0.600326 0.783741 -0.009773 O\n0.183414 0.783741 0.009773 O\n0.162648 0.551420 0.749840 O\n0.837352 0.448580 0.250160 O\n0.388773 0.551420 0.250160 O\n0.896818 0.150845 0.590062 O\n",
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"formula_full": "Mn2 P2 H4 C2 O12",
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{
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"created_at": "2022-09-04T14:36:16.689565Z",
"updated_at": "2022-09-04T14:36:16.689588Z",
"structure_string": "Ba4 Hf1 Fe1\n1.0\n0.000000 4.868287 4.868287\n4.868287 -0.000000 4.868287\n4.868287 4.868287 0.000000\nBa Hf Fe\n4 1 1\ndirect\n0.126375 0.624542 0.624542 Ba\n0.624542 0.624542 0.624542 Ba\n0.624542 0.126375 0.624542 Ba\n0.624542 0.624542 0.126375 Ba\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.250000 Fe\n",
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{
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"created_at": "2022-09-04T14:37:28.584889Z",
"updated_at": "2022-09-04T14:37:28.584923Z",
"structure_string": "Zn2 Cu2 Ge4 O12\n1.0\n5.098079 -0.100326 1.033371\n1.224340 6.629853 0.574927\n-0.163011 -0.127959 6.763251\nZn Cu Ge O\n2 2 4 12\ndirect\n0.750000 0.264963 0.735036 Zn\n0.250000 0.735036 0.264964 Zn\n0.750000 0.904996 0.095003 Cu\n0.250000 0.095003 0.904997 Cu\n0.787436 0.392831 0.206639 Ge\n0.712565 0.793360 0.607169 Ge\n0.212565 0.607168 0.793361 Ge\n0.287436 0.206639 0.392831 Ge\n0.622678 0.976937 0.796287 O\n0.877323 0.203713 0.023062 O\n0.615289 0.624940 0.137217 O\n0.884712 0.862783 0.375059 O\n0.384712 0.375058 0.862784 O\n0.911325 0.573475 0.707718 O\n0.088675 0.426524 0.292283 O\n0.411325 0.707717 0.573476 O\n0.122678 0.796286 0.976938 O\n0.588675 0.292282 0.426524 O\n0.115289 0.137216 0.624941 O\n0.377323 0.023062 0.203713 O\n",
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{
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"created_at": "2022-09-04T14:36:06.289818Z",
"updated_at": "2022-09-04T14:36:06.289830Z",
"structure_string": "Cu2 C8 O8\n1.0\n5.203732 -0.053357 1.917569\n1.834331 6.458236 1.796508\n-0.112537 0.653110 6.918222\nCu C O\n2 8 8\ndirect\n0.749999 0.110533 0.889467 Cu\n0.249999 0.889467 0.110534 Cu\n0.370641 0.976554 0.647752 C\n0.099158 0.549934 0.072404 C\n0.129358 0.352248 0.023446 C\n0.599158 0.072404 0.549934 C\n0.900841 0.450066 0.927597 C\n0.400841 0.927597 0.450067 C\n0.629358 0.023446 0.352248 C\n0.870641 0.647752 0.976554 C\n0.702301 0.821591 0.947485 O\n0.202301 0.947485 0.821591 O\n0.776008 0.402300 0.836206 O\n0.223991 0.597701 0.163794 O\n0.723991 0.163794 0.597701 O\n0.797698 0.052515 0.178409 O\n0.297698 0.178409 0.052515 O\n0.276008 0.836206 0.402300 O\n",
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}
]
}