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{
"id": "jvasp-43417",
"created_at": "2022-09-04T14:38:10.064595Z",
"updated_at": "2022-09-04T14:38:10.064620Z",
"structure_string": "Li2 Ti3 Ni1 O8\n1.0\n5.894603 -0.027216 -0.019245\n2.923731 5.118485 -0.019245\n2.923731 1.688016 4.832169\nLi Ti Ni O\n2 3 1 8\ndirect\n0.119505 0.119505 0.119505 Li\n0.499770 0.499770 0.499769 Li\n0.007482 0.498840 0.498840 Ti\n0.498840 0.007482 0.498840 Ti\n0.498841 0.498840 0.007481 Ti\n0.882766 0.882765 0.882764 Ni\n0.258997 0.258997 0.258996 O\n0.251601 0.251602 0.711946 O\n0.251602 0.711946 0.251601 O\n0.711946 0.251601 0.251601 O\n0.281447 0.747440 0.747439 O\n0.747440 0.281447 0.747439 O\n0.747441 0.747440 0.281445 O\n0.742322 0.742321 0.742320 O\n",
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{
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"structure_string": "Li8 Mn4 F16\n1.0\n4.970805 0.000000 0.000000\n0.000000 5.702279 0.000000\n0.000000 0.000000 10.340912\nLi Mn F\n8 4 16\ndirect\n0.488769 0.500000 0.772705 Li\n0.000000 0.750000 0.750000 Li\n0.000000 0.250000 0.750000 Li\n0.511232 0.000000 0.727295 Li\n0.511232 0.000000 0.272705 Li\n0.000000 0.750000 0.250000 Li\n0.000000 0.250000 0.250000 Li\n0.488769 0.500000 0.227295 Li\n0.534268 0.500000 0.500000 Mn\n0.135544 0.000000 0.500000 Mn\n0.864457 0.500000 0.000000 Mn\n0.465733 0.000000 0.000000 Mn\n0.151634 0.500000 0.143876 F\n0.196395 0.000000 0.150637 F\n0.803606 0.500000 0.349363 F\n0.848367 0.000000 0.356124 F\n0.331896 0.249471 0.370099 F\n0.331896 0.750529 0.370099 F\n0.331896 0.249471 0.629900 F\n0.668105 0.749471 0.870099 F\n0.848367 0.000000 0.643876 F\n0.803606 0.500000 0.650637 F\n0.196395 0.000000 0.849363 F\n0.151634 0.500000 0.856124 F\n0.668105 0.749471 0.129900 F\n0.668105 0.250529 0.870099 F\n0.331896 0.750529 0.629900 F\n0.668105 0.250529 0.129900 F\n",
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"formula_full": "Li8 Mn4 F16",
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{
"id": "jvasp-48132",
"created_at": "2022-09-04T14:36:16.082157Z",
"updated_at": "2022-09-04T14:36:16.082188Z",
"structure_string": "Fe4 O5 F3\n1.0\n-0.258030 4.676921 2.880252\n-0.258030 4.676921 -2.880252\n-4.676921 0.258030 -2.880252\nFe O F\n4 5 3\ndirect\n0.741685 0.750000 0.491684 Fe\n0.285551 0.250000 0.535551 Fe\n0.503145 0.487043 0.990188 Fe\n0.977232 0.012957 0.990188 Fe\n0.549007 0.250000 0.799007 O\n0.498917 0.810301 0.691427 O\n0.001729 0.307490 0.691427 O\n0.498917 0.192509 0.309219 O\n0.001729 0.689698 0.309219 O\n0.047946 0.749999 0.797945 F\n0.953800 0.250000 0.203800 F\n0.440344 0.750000 0.190344 F\n",
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"elements": [
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"density": 4.763693092471488,
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"spacegroup": 44
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{
"id": "jvasp-13820",
"created_at": "2022-09-04T14:38:16.534152Z",
"updated_at": "2022-09-04T14:38:16.534176Z",
"structure_string": "Ta1 Mn2 O3\n1.0\n2.445257 -4.235310 0.000000\n2.445257 4.235310 -0.000000\n0.000000 0.000000 3.032390\nTa Mn O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.333334 0.666668 0.500000 Mn\n0.666668 0.333334 0.500000 Mn\n0.500001 0.500001 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:36.519364Z",
"updated_at": "2022-09-04T14:36:36.519389Z",
"structure_string": "Ta1 Mn2 O3\n1.0\n2.445257 -4.235310 -0.000000\n2.445257 4.235310 0.000000\n0.000000 -0.000000 3.032390\nTa Mn O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.333334 0.666668 0.500000 Mn\n0.666668 0.333334 0.500000 Mn\n0.500001 0.500001 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ta1 Mn2 O3",
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{
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"created_at": "2022-09-04T14:36:19.650528Z",
"updated_at": "2022-09-04T14:36:19.650553Z",
"structure_string": "Be2 Cr1 Rh1\n1.0\n2.704216 0.000000 0.000000\n0.000000 2.704216 0.000000\n-0.000000 0.000000 5.725939\nBe Cr Rh\n2 1 1\ndirect\n0.000000 0.000000 0.731799 Be\n0.000000 0.000000 0.268201 Be\n0.500001 0.500001 0.000000 Cr\n0.500001 0.500001 0.500000 Rh\n",
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{
"id": "jvasp-92747",
"created_at": "2022-09-04T14:36:03.024193Z",
"updated_at": "2022-09-04T14:36:03.024219Z",
"structure_string": "Ni1 B2 W2\n1.0\n0.000000 0.000000 3.209511\n-3.559353 2.290840 1.604756\n-3.559353 -2.290840 1.604756\nNi B W\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500002 0.299148 0.700851 B\n0.500002 0.700851 0.299148 B\n0.200607 0.299394 0.299394 W\n0.799396 0.700605 0.700605 W\n",
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{
"id": "jvasp-113233",
"created_at": "2022-09-04T14:38:45.645436Z",
"updated_at": "2022-09-04T14:38:45.645468Z",
"structure_string": "Li4 Cr5 Bi1 O12\n1.0\n5.146005 0.000058 -0.783286\n2.572960 4.499638 -0.391642\n-0.242907 0.000098 9.982526\nLi Cr Bi O\n4 5 1 12\ndirect\n0.246345 0.335175 0.737147 Li\n0.418448 0.335231 0.262841 Li\n0.581584 0.664764 0.737183 Li\n0.753617 0.664823 0.262804 Li\n0.163852 0.672291 0.499997 Cr\n0.666568 0.666848 -0.000016 Cr\n0.333421 0.333147 -0.000016 Cr\n0.836113 0.327769 0.499995 Cr\n0.500006 -0.000012 0.499996 Cr\n0.000022 0.000011 0.000084 Bi\n0.961653 0.391440 0.884424 O\n0.429833 -0.000294 0.115466 O\n0.646772 0.391570 0.115580 O\n0.867061 0.657768 0.600908 O\n0.209732 -0.000005 0.601720 O\n0.037790 0.608647 0.115571 O\n0.475156 0.657781 0.399083 O\n0.132889 0.342286 0.399105 O\n0.353429 0.608782 0.884433 O\n0.570590 -0.000291 0.884537 O\n0.524821 0.342284 0.600889 O\n0.790275 -0.000001 0.398272 O\n",
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{
"id": "jvasp-71566",
"created_at": "2022-09-04T14:36:02.090168Z",
"updated_at": "2022-09-04T14:36:02.090191Z",
"structure_string": "Be2 Cr1 Rh1\n1.0\n2.704106 0.000000 0.000000\n0.000000 2.704106 0.000000\n-0.000000 0.000000 5.726104\nBe Cr Rh\n2 1 1\ndirect\n0.000000 0.000000 0.731809 Be\n0.000000 0.000000 0.268190 Be\n0.500001 0.500001 0.000000 Cr\n0.500001 0.500001 0.500000 Rh\n",
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{
"id": "jvasp-93799",
"created_at": "2022-09-04T14:36:11.307216Z",
"updated_at": "2022-09-04T14:36:11.307237Z",
"structure_string": "Re2 N4\n1.0\n0.000000 0.000000 2.835179\n3.861840 2.867977 0.000000\n-3.861840 2.867977 0.000000\nRe N\n2 4\ndirect\n0.000000 0.000000 0.500000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.312054 0.687947 N\n0.500000 0.687947 0.312054 N\n0.000000 0.886587 0.886587 N\n0.000000 0.113415 0.113415 N\n",
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{
"id": "jvasp-74368",
"created_at": "2022-09-04T14:35:59.378769Z",
"updated_at": "2022-09-04T14:35:59.378794Z",
"structure_string": "Be2 Ga1 Ni1\n1.0\n2.850721 0.000000 0.000000\n0.000000 2.850721 0.000000\n-0.000000 0.000000 5.152026\nBe Ga Ni\n2 1 1\ndirect\n0.000000 0.000000 -0.000270 Be\n0.500000 0.500000 0.215266 Be\n0.000000 0.000000 0.498228 Ga\n0.500000 0.500000 0.786778 Ni\n",
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{
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"created_at": "2022-09-04T14:35:59.599837Z",
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"structure_string": "Cu2 H24 N4 Cl8 O4\n1.0\n7.478141 0.000000 0.000000\n-0.000000 7.478141 0.000000\n0.000000 0.000000 7.861199\nCu H N Cl O\n2 24 4 8 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.075750 0.415290 0.174041 H\n0.924250 0.584710 0.174041 H\n0.575750 0.084710 0.674041 H\n0.424250 0.915290 0.674041 H\n0.924250 0.584710 0.825959 H\n0.424250 0.915290 0.325959 H\n0.575750 0.084710 0.325959 H\n0.415290 0.075750 0.174041 H\n0.584710 0.924250 0.174041 H\n0.084710 0.575750 0.674041 H\n0.915290 0.424250 0.674041 H\n0.075750 0.415290 0.825959 H\n0.415290 0.075750 0.825959 H\n0.915290 0.424250 0.325959 H\n0.084710 0.575750 0.325959 H\n0.077199 0.077199 0.322294 H\n0.922801 0.922801 0.322294 H\n0.422801 0.577199 0.822295 H\n0.577199 0.422801 0.822295 H\n0.922801 0.922801 0.677706 H\n0.077199 0.077199 0.677706 H\n0.577199 0.422801 0.177706 H\n0.422801 0.577199 0.177706 H\n0.584710 0.924250 0.825959 H\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.280615 0.719384 0.500000 Cl\n0.719384 0.280615 0.500000 Cl\n0.219384 0.219384 0.000000 Cl\n0.780615 0.780615 0.000000 Cl\n0.279832 0.720168 0.000000 Cl\n0.720168 0.279832 0.000000 Cl\n0.220168 0.220168 0.500000 Cl\n0.779832 0.779832 0.500000 Cl\n0.500000 0.500000 0.748302 O\n0.500000 0.500000 0.251698 O\n0.000000 0.000000 0.751698 O\n0.000000 0.000000 0.248302 O\n",
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}