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{
"id": "jvasp-11736",
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"structure_string": "Ba1 Ni4 O8\n1.0\n5.230541 -0.007301 4.797216\n2.105027 4.788264 4.797216\n-0.011202 -0.007301 7.097303\nBa Ni O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000001 Ni\n0.000001 0.500000 0.500000 Ni\n0.779798 0.284924 0.779798 O\n0.220202 0.220202 0.715076 O\n0.220202 0.715076 0.220202 O\n0.715076 0.220202 0.220202 O\n0.281430 0.281429 0.281430 O\n0.718571 0.718570 0.718571 O\n0.779799 0.779798 0.284925 O\n0.284925 0.779798 0.779798 O\n",
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{
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"structure_string": "Ba1 Cu8 P4\n1.0\n3.762620 0.000000 1.012333\n1.881310 7.256191 0.506167\n-0.003928 0.000001 7.513177\nBa Cu P\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.660961 0.109482 0.568595 Cu\n0.770443 0.568595 0.890518 Cu\n0.635148 0.379054 0.350649 Cu\n0.364852 0.620946 0.649352 Cu\n0.985798 0.649351 0.379054 Cu\n0.229556 0.431405 0.109482 Cu\n0.014202 0.350649 0.620946 Cu\n0.339039 0.890517 0.431405 Cu\n0.765607 0.809137 0.659649 P\n0.234393 0.190863 0.340351 P\n0.425255 0.340351 0.809138 P\n0.574744 0.659649 0.190863 P\n",
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{
"id": "jvasp-29696",
"created_at": "2022-09-04T14:37:51.679003Z",
"updated_at": "2022-09-04T14:37:51.679025Z",
"structure_string": "Cu3 Te2 Br2 O6\n1.0\n5.522255 0.044775 1.377112\n1.890726 5.188687 1.377112\n-0.009539 -0.006735 8.152547\nCu Te Br O\n3 2 2 6\ndirect\n0.089788 0.089789 0.634678 Cu\n0.500001 0.500000 0.500000 Cu\n0.910213 0.910212 0.365322 Cu\n0.333376 0.333376 0.233631 Te\n0.666625 0.666625 0.766369 Te\n0.205520 0.205521 0.866680 Br\n0.794481 0.794480 0.133319 Br\n0.861571 0.861570 0.628894 O\n0.222264 0.611841 0.367706 O\n0.777737 0.388159 0.632293 O\n0.611841 0.222264 0.367706 O\n0.388160 0.777737 0.632293 O\n0.138430 0.138431 0.371106 O\n",
"nsites": 13,
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"density_atomic": 0.055792058802851055,
"volume": 233.00807102203012,
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"formula_full": "Cu3 Te2 Br2 O6",
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{
"id": "jvasp-48209",
"created_at": "2022-09-04T14:37:51.577212Z",
"updated_at": "2022-09-04T14:37:51.577231Z",
"structure_string": "Li2 V1 P2 O8\n1.0\n4.866149 -0.011679 0.005641\n-2.423000 4.220095 0.002986\n-0.009814 -0.009551 7.054139\nLi V P O\n2 1 2 8\ndirect\n0.333190 0.666719 0.705156 Li\n0.666764 0.333280 0.294844 Li\n-0.000023 0.000001 0.000001 V\n0.333371 0.666634 0.238441 P\n0.666583 0.333364 0.761563 P\n0.048425 0.697874 0.158253 O\n0.333319 0.666635 0.448551 O\n0.302133 0.350457 0.158323 O\n0.649558 0.951580 0.158337 O\n0.350397 0.048418 0.841660 O\n0.697820 0.649542 0.841675 O\n0.666636 0.333365 0.551454 O\n0.951530 0.302126 0.841744 O\n",
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"elements": [
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"volume": 144.66193863382,
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"formula_full": "Li2 V1 P2 O8",
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{
"id": "jvasp-47326",
"created_at": "2022-09-04T14:38:00.911847Z",
"updated_at": "2022-09-04T14:38:00.911865Z",
"structure_string": "Mn5 O7 F1\n1.0\n-3.036807 -1.753301 4.597195\n-3.036807 1.753301 -4.597195\n0.000000 -3.506602 -4.597195\nMn O F\n5 7 1\ndirect\n0.873220 0.629541 0.629540 Mn\n0.378534 0.621467 0.621466 Mn\n0.984941 0.015060 0.015059 Mn\n0.370460 0.629540 0.126781 Mn\n0.370460 0.126781 0.629540 Mn\n0.607632 0.816155 0.392369 O\n0.576802 0.860652 0.860651 O\n0.607631 0.392370 0.816154 O\n0.139349 0.860651 0.423199 O\n0.126919 0.873082 0.873081 O\n0.139349 0.423199 0.860651 O\n0.183846 0.392369 0.392369 O\n0.628552 0.371449 0.371448 F\n",
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{
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"created_at": "2022-09-04T14:37:35.447509Z",
"updated_at": "2022-09-04T14:37:35.447535Z",
"structure_string": "Be12 Cr1\n1.0\n3.823149 0.000000 1.560588\n1.911574 5.063251 0.780294\n-0.001938 0.000000 5.468042\nBe Cr\n12 1\ndirect\n0.709285 0.790714 0.790714 Be\n0.500000 0.000000 0.500000 Be\n-0.000001 0.500000 -0.000000 Be\n0.500000 0.500000 -0.000000 Be\n-0.000000 0.000000 0.500000 Be\n0.347229 0.652769 0.652769 Be\n-0.000001 0.347230 0.652769 Be\n-0.000001 0.652769 0.347230 Be\n0.652769 0.347230 0.347230 Be\n0.290714 0.209286 0.209286 Be\n0.499999 0.790714 0.209286 Be\n0.499999 0.209286 0.790714 Be\n0.000000 0.000000 0.000000 Cr\n",
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{
"id": "jvasp-59562",
"created_at": "2022-09-04T14:37:50.611986Z",
"updated_at": "2022-09-04T14:37:50.612015Z",
"structure_string": "Sr3 Cr2 O8\n1.0\n5.180343 0.002487 5.419507\n2.175177 4.701549 5.419507\n0.003888 0.002487 7.497133\nSr Cr O\n3 2 8\ndirect\n0.796811 0.796811 0.796810 Sr\n0.203189 0.203191 0.203188 Sr\n0.000000 0.000000 0.000000 Sr\n0.593935 0.593934 0.593935 Cr\n0.406064 0.406066 0.406064 Cr\n0.268711 0.268712 0.768526 O\n0.268710 0.768529 0.268710 O\n0.768525 0.268712 0.268711 O\n0.231473 0.731290 0.731289 O\n0.731289 0.731290 0.231474 O\n0.322577 0.322575 0.322577 O\n0.731288 0.231475 0.731289 O\n0.677423 0.677426 0.677425 O\n",
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"volume": 182.41737008644088,
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{
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"created_at": "2022-09-04T14:37:52.709495Z",
"updated_at": "2022-09-04T14:37:52.709522Z",
"structure_string": "Al12 Tc1\n1.0\n6.182153 0.000000 -2.185722\n-3.091077 5.353901 -2.185722\n-0.000000 -0.000000 6.557164\nAl Tc\n12 1\ndirect\n0.495924 0.307254 0.188670 Al\n0.307254 0.811330 0.118584 Al\n0.188669 0.881416 0.692745 Al\n0.692745 0.811330 0.504076 Al\n0.811330 0.118584 0.307254 Al\n0.692745 0.188670 0.881416 Al\n0.811330 0.504076 0.692745 Al\n0.188669 0.495924 0.307254 Al\n0.307254 0.188670 0.495924 Al\n0.118584 0.307254 0.811330 Al\n0.881415 0.692745 0.188670 Al\n0.504075 0.692745 0.811330 Al\n0.000000 0.000000 0.000000 Tc\n",
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{
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"created_at": "2022-09-04T14:38:01.953772Z",
"updated_at": "2022-09-04T14:38:01.953792Z",
"structure_string": "Zn1 Sb4 O8\n1.0\n3.235247 -0.296195 -0.466619\n0.695115 7.036696 0.324141\n-0.069515 3.604140 8.721214\nZn Sb O\n1 4 8\ndirect\n0.483883 0.910386 0.816251 Zn\n0.326057 0.741472 0.500114 Sb\n0.007719 0.318138 0.865000 Sb\n0.133468 0.615032 0.116015 Sb\n0.798229 0.197422 0.445737 Sb\n0.211105 0.311684 0.271051 O\n0.691115 0.659569 0.231900 O\n0.454839 0.250613 0.758463 O\n0.917624 0.608666 0.684359 O\n0.765556 -0.039620 0.379453 O\n0.045610 0.903547 0.940320 O\n0.372046 0.966182 0.593413 O\n0.570325 0.566280 -0.010874 O\n",
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{
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{
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"created_at": "2022-09-04T14:37:35.966952Z",
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"structure_string": "Zn1 Sn4 O8\n1.0\n3.259821 0.023470 0.326247\n-1.641468 7.456147 -0.583366\n-0.764840 -2.423963 7.805636\nZn Sn O\n1 4 8\ndirect\n0.736560 0.131766 0.859692 Zn\n0.780489 0.219900 0.469750 Sn\n0.498846 0.656597 0.809842 Sn\n0.372454 0.403586 0.148199 Sn\n0.085424 0.829725 0.466414 Sn\n0.513918 0.686751 0.324815 O\n0.850802 0.360296 0.298245 O\n0.026603 0.712178 0.655816 O\n0.353892 0.366639 0.619740 O\n0.189617 0.038210 0.349209 O\n0.232932 0.124444 0.979290 O\n0.678535 0.015916 0.605687 O\n0.892971 0.444635 0.004512 O\n",
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{
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"created_at": "2022-09-04T14:37:42.265201Z",
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"structure_string": "Ba2 Ho1 Cu3 O7\n1.0\n3.833613 0.000000 0.000000\n0.000000 3.918670 0.000000\n0.000000 0.000000 11.706772\nBa Ho Cu O\n2 1 3 7\ndirect\n0.500000 0.500000 0.817552 Ba\n0.500000 0.500000 0.182448 Ba\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.645030 Cu\n0.000000 0.000000 0.354969 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.619415 O\n0.500000 0.000000 0.380585 O\n0.000000 0.500000 0.620774 O\n0.000000 0.500000 0.379226 O\n0.000000 0.000000 0.839316 O\n0.000000 0.000000 0.160683 O\n",
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"volume": 175.86690526243993,
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"formula_full": "Ba2 Ho1 Cu3 O7",
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]
}