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{
"id": "jvasp-112316",
"created_at": "2022-09-04T14:38:27.030979Z",
"updated_at": "2022-09-04T14:38:27.031003Z",
"structure_string": "Zr2 Si6 Pd6\n1.0\n8.112462 -0.019595 0.000000\n-7.204355 3.729570 0.000000\n0.000000 -0.000000 7.184810\nZr Si Pd\n2 6 6\ndirect\n0.991482 0.008520 0.250000 Zr\n0.008520 0.991481 0.750000 Zr\n0.573339 0.426662 0.030519 Si\n0.426662 0.573339 0.969480 Si\n0.426662 0.573339 0.530519 Si\n0.573339 0.426662 0.469481 Si\n0.739877 0.260125 0.250000 Si\n0.260125 0.739876 0.750000 Si\n0.342595 0.657406 0.250000 Pd\n0.657407 0.342595 0.750000 Pd\n0.823627 0.176375 0.554275 Pd\n0.176375 0.823626 0.445725 Pd\n0.176375 0.823626 0.054275 Pd\n0.823627 0.176375 0.945725 Pd\n",
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"structure_string": "Sm2 Fe4 Si2 C2\n1.0\n5.589361 -0.011117 0.000000\n-4.267923 3.609143 0.000000\n-0.000000 -0.000000 6.750169\nSm Fe Si C\n2 4 2 2\ndirect\n0.553228 0.446770 0.250000 Sm\n0.446771 0.553228 0.750000 Sm\n0.835138 0.164860 0.063596 Fe\n0.164861 0.835138 0.936404 Fe\n0.164861 0.835138 0.563596 Fe\n0.835138 0.164860 0.436404 Fe\n0.272252 0.727747 0.250000 Si\n0.727747 0.272251 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"updated_at": "2022-09-04T14:38:27.085586Z",
"structure_string": "Sr2 Nd2 Ni2 O8\n1.0\n6.673053 0.046773 0.000000\n-4.533049 4.897274 0.000000\n-0.000000 -0.000000 5.401607\nSr Nd Ni O\n2 2 2 8\ndirect\n0.894273 0.105725 0.250000 Sr\n0.105725 0.894273 0.750000 Sr\n0.383395 0.616603 0.750000 Nd\n0.616603 0.383395 0.250000 Nd\n0.250822 0.749177 0.250000 Ni\n0.749176 0.250822 0.750000 Ni\n0.578503 0.421496 0.750000 O\n0.092016 0.907982 0.250000 O\n0.421496 0.578503 0.250000 O\n0.907982 0.092016 0.750000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.07879841835971634,
"volume": 177.66854070712085,
"volume_molar": 7.642464005443371,
"formula_full": "Sr2 Nd2 Ni2 O8",
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{
"id": "jvasp-14751",
"created_at": "2022-09-04T14:38:27.447383Z",
"updated_at": "2022-09-04T14:38:27.447407Z",
"structure_string": "Pr2 Ge2\n1.0\n4.117119 -0.000000 -0.000000\n-0.000000 4.175655 -1.683356\n-0.000000 0.003642 6.029683\nPr Ge\n2 2\ndirect\n0.750000 0.361724 0.723447 Pr\n0.250000 0.638277 0.276552 Pr\n0.750000 0.081533 0.163065 Ge\n0.250000 0.918468 0.836934 Ge\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-15845",
"created_at": "2022-09-04T14:38:27.348746Z",
"updated_at": "2022-09-04T14:38:27.348772Z",
"structure_string": "Ga2\n1.0\n2.633520 0.000000 -0.938924\n0.000000 3.423521 0.000000\n0.040636 0.000000 4.276724\nGa\n2\ndirect\n0.866754 0.250000 0.733506 Ga\n0.133248 0.750000 0.266494 Ga\n",
"nsites": 2,
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"elements": [
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{
"id": "jvasp-17420",
"created_at": "2022-09-04T14:38:27.475762Z",
"updated_at": "2022-09-04T14:38:27.475785Z",
"structure_string": "Ho2 Al4 Ni2\n1.0\n4.059625 0.000000 0.000000\n-2.029813 5.052373 0.000000\n0.000000 0.000000 6.877710\nHo Al Ni\n2 4 2\ndirect\n0.939022 0.878042 0.250000 Ho\n0.060979 0.121957 0.750000 Ho\n0.344852 0.689703 0.946208 Al\n0.655149 0.310296 0.053792 Al\n0.655149 0.310296 0.446208 Al\n0.344852 0.689703 0.553792 Al\n0.215714 0.431426 0.250000 Ni\n0.784288 0.568573 0.750000 Ni\n",
"nsites": 8,
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{
"id": "jvasp-109322",
"created_at": "2022-09-04T14:38:27.619686Z",
"updated_at": "2022-09-04T14:38:27.619718Z",
"structure_string": "Tb2 P2 Os4 C2\n1.0\n5.902177 -0.005906 0.000000\n-4.647711 3.637928 0.000000\n-0.000000 0.000000 7.068721\nTb P Os C\n2 2 4 2\ndirect\n0.543829 0.456171 0.250000 Tb\n0.456172 0.543828 0.750000 Tb\n0.268763 0.731238 0.250000 P\n0.731238 0.268762 0.750000 P\n0.834321 0.165678 0.052149 Os\n0.165680 0.834321 0.947851 Os\n0.165680 0.834321 0.552148 Os\n0.834321 0.165678 0.447851 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"P",
"Os",
"C"
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"density_atomic": 0.06597028908118696,
"volume": 151.5833891176891,
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"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-108030",
"created_at": "2022-09-04T14:38:27.670360Z",
"updated_at": "2022-09-04T14:38:27.670385Z",
"structure_string": "Th2 Co2 Ge4\n1.0\n8.624193 0.006933 0.000000\n-7.603449 4.069928 0.000000\n-0.000000 -0.000000 4.261424\nTh Co Ge\n2 2 4\ndirect\n0.609619 0.390380 0.250000 Th\n0.390380 0.609619 0.749999 Th\n0.819276 0.180722 0.250000 Co\n0.180723 0.819277 0.749999 Co\n0.957067 0.042931 0.250000 Ge\n0.042932 0.957068 0.749999 Ge\n0.250088 0.749912 0.250000 Ge\n0.749911 0.250088 0.749999 Ge\n",
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"volume": 149.7999597773042,
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"formula_full": "Th2 Co2 Ge4",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
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{
"id": "jvasp-29475",
"created_at": "2022-09-04T14:38:28.129115Z",
"updated_at": "2022-09-04T14:38:28.129139Z",
"structure_string": "Sn2 S2\n1.0\n3.866412 -0.000000 -1.397027\n-0.000000 4.130217 0.000000\n0.052767 0.000000 6.194889\nSn S\n2 2\ndirect\n0.873300 0.250000 0.746598 Sn\n0.126700 0.750000 0.253402 Sn\n0.650225 0.250000 0.300449 S\n0.349775 0.750000 0.699550 S\n",
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{
"id": "jvasp-16843",
"created_at": "2022-09-04T14:38:28.550334Z",
"updated_at": "2022-09-04T14:38:28.550359Z",
"structure_string": "Th2 Ru2\n1.0\n3.701722 -0.000000 -1.271504\n-0.000000 4.036323 0.000000\n0.026499 -0.000000 6.101299\nTh Ru\n2 2\ndirect\n0.138057 0.749999 0.276113 Th\n0.861943 0.250000 0.723887 Th\n0.407380 0.749999 0.814761 Ru\n0.592620 0.250000 0.185240 Ru\n",
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{
"id": "jvasp-25587",
"created_at": "2022-09-04T14:38:28.529395Z",
"updated_at": "2022-09-04T14:38:28.529418Z",
"structure_string": "K6 Sn10 Cl6 F20\n1.0\n4.341867 -0.000000 -0.000000\n-2.170933 9.509442 0.000000\n-0.000000 -0.000000 20.755025\nK Sn Cl F\n6 10 6 20\ndirect\n0.000000 0.000000 0.000000 K\n0.441202 0.882404 0.163681 K\n0.441202 0.882404 0.336320 K\n0.558799 0.117596 0.663681 K\n0.558799 0.117596 0.836320 K\n0.000000 0.000000 0.500000 K\n0.672614 0.345227 0.501123 Sn\n0.870882 0.741763 0.648971 Sn\n0.327387 0.654773 0.001123 Sn\n0.129119 0.258237 0.351029 Sn\n0.672614 0.345227 -0.001123 Sn\n0.129119 0.258237 0.148971 Sn\n0.870882 0.741763 0.851029 Sn\n0.205008 0.410015 0.750000 Sn\n0.794993 0.589984 0.250000 Sn\n0.327387 0.654773 0.498877 Sn\n0.185809 0.371618 0.613144 Cl\n0.814192 0.628382 0.113144 Cl\n0.814192 0.628382 0.386856 Cl\n0.419400 0.838800 0.750000 Cl\n0.185809 0.371618 0.886856 Cl\n0.580601 0.161200 0.250000 Cl\n0.142375 0.284750 0.463269 F\n0.376614 0.753226 0.899436 F\n0.429112 0.858222 0.035635 F\n0.857626 0.715250 0.536731 F\n0.623387 0.246774 0.399436 F\n0.429112 0.858222 0.464365 F\n0.326828 0.653654 0.250000 F\n0.623387 0.246774 0.100564 F\n0.570889 0.141778 0.535636 F\n0.673174 0.346346 0.750000 F\n0.977083 0.954162 0.871488 F\n0.022919 0.045838 0.371488 F\n0.857626 0.715250 0.963269 F\n0.094128 0.188256 0.750000 F\n0.376614 0.753226 0.600564 F\n0.022919 0.045838 0.128512 F\n0.142375 0.284750 0.036731 F\n0.905873 0.811744 0.250000 F\n0.977083 0.954162 0.628513 F\n0.570889 0.141778 0.964365 F\n",
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"formula_full": "K6 Sn10 Cl6 F20",
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{
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"structure_string": "Ca4 In2 N2\n1.0\n3.440294 0.000000 -0.601422\n0.000000 4.982148 -0.000000\n0.015955 -0.000000 10.231687\nCa In N\n4 2 2\ndirect\n0.781702 0.250000 0.563404 Ca\n0.218298 0.750000 0.436597 Ca\n0.620761 0.250000 0.241523 Ca\n0.379239 0.750000 0.758477 Ca\n0.959405 0.250000 0.918809 In\n0.040595 0.750000 0.081192 In\n0.199288 0.250000 0.398576 N\n0.800712 0.750000 0.601425 N\n",
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}
]
}