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{
"id": "jvasp-118414",
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"updated_at": "2022-09-04T14:38:33.429554Z",
"structure_string": "H1 F2\n1.0\n2.944791 0.907895 -0.539121\n-0.643391 -2.860578 0.108628\n0.251770 -3.985719 -3.827967\nH F\n1 2\ndirect\n0.063415 0.039468 0.110603 H\n0.948437 0.423738 0.317668 F\n0.178450 0.655381 0.903431 F\n",
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{
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"structure_string": "V2 Bi2 Pb2 O10\n1.0\n5.723814 -0.027385 0.060238\n-2.768294 6.696620 -0.039013\n-0.913116 -2.614649 6.667820\nV Bi Pb O\n2 2 2 10\ndirect\n0.426379 0.698754 0.622039 V\n0.730452 0.389096 0.923279 V\n0.005119 0.019084 0.018014 Bi\n0.151722 0.068763 0.527292 Bi\n0.764963 0.359632 0.391705 Pb\n0.391889 0.728221 0.153601 Pb\n0.321308 0.063198 0.269979 O\n0.941318 0.331295 0.068376 O\n0.911486 0.658482 0.959563 O\n0.631052 0.229693 0.669265 O\n0.835537 0.024653 0.275316 O\n0.525764 0.858171 0.876049 O\n0.695883 0.736533 0.529928 O\n0.460966 0.351321 0.015412 O\n0.215521 0.756544 0.476921 O\n0.245338 0.429369 0.585767 O\n",
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"formula_full": "V2 Bi2 Pb2 O10",
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{
"id": "jvasp-14325",
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"updated_at": "2022-09-04T14:38:33.648394Z",
"structure_string": "Mo2 P2 Cl18\n1.0\n6.828360 -0.031588 0.037365\n-0.911728 8.851546 0.080320\n-0.971558 -1.808959 9.107577\nMo P Cl\n2 2 18\ndirect\n0.883178 0.369110 0.323794 Mo\n0.116821 0.630890 0.676205 Mo\n0.546852 0.185311 0.777607 P\n0.453147 0.814689 0.222393 P\n0.238693 0.946313 0.230479 Cl\n0.761306 0.053687 0.769520 Cl\n0.560979 0.803473 0.422213 Cl\n0.439021 0.196527 0.577787 Cl\n0.550779 0.284407 0.236793 Cl\n0.449220 0.715593 0.763207 Cl\n0.874720 0.588554 0.214179 Cl\n0.125280 0.411446 0.785820 Cl\n0.988314 0.764333 0.879651 Cl\n0.651566 0.390733 0.886894 Cl\n0.915643 0.160758 0.444788 Cl\n0.084356 0.839242 0.555212 Cl\n0.779246 0.515376 0.552022 Cl\n0.220753 0.484624 0.447978 Cl\n0.335764 0.093435 0.876415 Cl\n0.664236 0.906565 0.123585 Cl\n0.011686 0.235667 0.120348 Cl\n0.348434 0.609267 0.113106 Cl\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.039884605822484695,
"volume": 551.5912604957384,
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"formula_full": "Mo2 P2 Cl18",
"formula_reduced": "MoPCl9",
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"spacegroup": 2
},
{
"id": "jvasp-46707",
"created_at": "2022-09-04T14:38:33.732168Z",
"updated_at": "2022-09-04T14:38:33.732183Z",
"structure_string": "Li2 V2 P2 H2 O10\n1.0\n5.121339 0.030907 -0.008990\n-0.756235 5.318127 0.029658\n-2.350736 -2.432898 6.464164\nLi V P H O\n2 2 2 2 10\ndirect\n0.748515 0.392289 0.825470 Li\n0.251483 0.607711 0.174530 Li\n-0.000001 -0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.677248 0.364351 0.230121 P\n0.322750 0.635649 0.769879 P\n0.368179 0.065320 0.345996 H\n0.631820 0.934681 0.654004 H\n0.688142 0.660644 0.336999 O\n0.629258 0.753071 0.934377 O\n0.107928 0.654253 0.880497 O\n0.892070 0.345747 0.119502 O\n0.835030 0.039024 0.721329 O\n0.311856 0.339356 0.663000 O\n0.732533 0.212628 0.384691 O\n0.267466 0.787372 0.615309 O\n0.370740 0.246929 0.065623 O\n0.164968 0.960977 0.278671 O\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.10201360185747396,
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"formula_full": "Li2 V2 P2 H2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-56708",
"created_at": "2022-09-04T14:38:33.819219Z",
"updated_at": "2022-09-04T14:38:33.819245Z",
"structure_string": "Lu2 Mo2 Cl2 O8\n1.0\n5.848818 0.024660 -0.002164\n2.098974 6.131654 -0.024067\n1.442069 1.560334 6.503624\nLu Mo Cl O\n2 2 2 8\ndirect\n0.758517 0.801442 0.130263 Lu\n0.241483 0.198557 0.869736 Lu\n0.617454 0.645694 0.731792 Mo\n0.382547 0.354305 0.268207 Mo\n0.009954 0.026249 0.231388 Cl\n0.990046 0.973749 0.768611 Cl\n0.093902 0.522848 0.196547 O\n0.906099 0.477151 0.803453 O\n0.357084 0.243690 0.534562 O\n0.584204 0.521604 0.201715 O\n0.642916 0.756309 0.465437 O\n0.480966 0.133507 0.125244 O\n0.519034 0.866491 0.874755 O\n0.415796 0.478395 0.798285 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.27589607336041,
"density_atomic": 0.06005150740776273,
"volume": 233.13319855465028,
"volume_molar": 10.028292410893803,
"formula_full": "Lu2 Mo2 Cl2 O8",
"formula_reduced": "LuMoClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-119477",
"created_at": "2022-09-04T14:38:33.859653Z",
"updated_at": "2022-09-04T14:38:33.859678Z",
"structure_string": "Ti4 Fe1 Co1 S8\n1.0\n5.826678 0.022755 0.001008\n-2.877072 5.527915 -1.690685\n-0.000417 -0.001883 6.762962\nTi Fe Co S\n4 1 1 8\ndirect\n0.734250 0.987059 0.372676 Ti\n0.265750 0.012942 0.627324 Ti\n0.733444 0.985961 0.870172 Ti\n0.266556 0.014039 0.129828 Ti\n-0.000000 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500000 Co\n0.958803 0.738506 0.307249 S\n0.442366 0.726034 0.056611 S\n0.959255 0.737297 0.811664 S\n0.443973 0.727160 0.556548 S\n0.040745 0.262703 0.188337 S\n0.557635 0.273966 0.943390 S\n0.041197 0.261495 0.692751 S\n0.556028 0.272840 0.443453 S\n",
"nsites": 14,
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"density_atomic": 0.0641451371652765,
"volume": 218.25504814071203,
"volume_molar": 9.388304439171032,
"formula_full": "Ti4 Fe1 Co1 S8",
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{
"id": "jvasp-56630",
"created_at": "2022-09-04T14:38:33.954529Z",
"updated_at": "2022-09-04T14:38:33.954551Z",
"structure_string": "Ba1 V2 P4 O14\n1.0\n6.211212 0.015874 0.002258\n-1.725002 6.053660 0.014321\n-1.574678 -1.343510 7.607859\nBa V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.378694 0.695191 0.225943 V\n0.621305 0.304809 0.774057 V\n0.180342 0.464293 0.805291 P\n0.481149 0.247845 0.335693 P\n0.819657 0.535707 0.194710 P\n0.518851 0.752154 0.664307 P\n0.328957 0.307115 0.844476 O\n0.258688 0.598830 0.654236 O\n0.532991 0.769809 0.477399 O\n0.671042 0.692884 0.155524 O\n0.685173 0.635055 0.758724 O\n0.467009 0.230191 0.522602 O\n0.932069 0.318831 0.732296 O\n0.565430 0.976087 0.783349 O\n0.067930 0.681169 0.267705 O\n0.213760 0.642769 0.964731 O\n0.434569 0.023912 0.216651 O\n0.786239 0.357230 0.035269 O\n0.741311 0.401170 0.345764 O\n0.314827 0.364945 0.241276 O\n",
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"elements": [
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"density_atomic": 0.07332043028322545,
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"formula_full": "Ba1 V2 P4 O14",
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"formula_anonymous": "AB2C4D14",
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"spacegroup": 2
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{
"id": "jvasp-9811",
"created_at": "2022-09-04T14:38:34.010393Z",
"updated_at": "2022-09-04T14:38:34.010413Z",
"structure_string": "Zn2 Sn4 O10\n1.0\n3.291342 -0.359069 0.064452\n-1.015849 5.496007 -0.252021\n-0.406166 -1.348991 12.792872\nZn Sn O\n2 4 10\ndirect\n0.499353 0.014642 0.259866 Zn\n0.501705 0.985913 0.740057 Zn\n0.762697 0.524505 0.117475 Sn\n0.238388 0.476074 0.882440 Sn\n0.207935 0.412213 0.597989 Sn\n0.793114 0.588317 0.401921 Sn\n0.314907 0.626540 0.748455 O\n0.686144 0.374009 0.251455 O\n0.183305 0.361760 0.048160 O\n0.817781 0.638829 0.951753 O\n0.174743 0.345113 0.433558 O\n0.826282 0.655409 0.566349 O\n0.399484 0.807201 0.372675 O\n0.601578 0.193331 0.627241 O\n0.065176 0.118138 0.820742 O\n0.935891 0.882431 0.179177 O\n",
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"density_atomic": 0.07085180574422198,
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"formula_full": "Zn2 Sn4 O10",
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{
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"created_at": "2022-09-04T14:38:34.071449Z",
"updated_at": "2022-09-04T14:38:34.071471Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n5.567287 -0.100710 -0.305605\n-2.121123 6.433978 -0.231771\n0.036843 -0.005768 4.839188\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.666274 0.592465 0.717191 H\n0.333726 0.407535 0.282810 H\n0.703855 0.381889 0.555941 H\n0.522671 0.353729 0.821901 H\n0.477330 0.646271 0.178101 H\n0.296146 0.618111 0.444061 H\n0.704503 0.942217 0.573449 H\n0.645197 0.118990 0.236136 H\n0.354803 0.881010 0.763866 H\n0.007999 0.245732 0.603441 H\n0.992002 0.754268 0.396561 H\n0.295497 0.057783 0.426553 H\n0.688770 0.448067 0.746137 N\n0.311231 0.551934 0.253865 N\n0.665347 0.875616 0.753101 O\n0.898310 0.716840 0.210335 O\n0.101690 0.283160 0.789667 O\n0.823914 0.129215 0.294373 O\n0.176087 0.870785 0.705629 O\n0.334654 0.124384 0.246900 O\n",
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],
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"formula_full": "Cu1 Sn1 H12 N2 O6",
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{
"id": "jvasp-116879",
"created_at": "2022-09-04T14:38:34.551508Z",
"updated_at": "2022-09-04T14:38:34.551518Z",
"structure_string": "V6 O2 F22\n1.0\n5.036367 0.013657 -0.005418\n-0.009544 5.290221 -0.879637\n-0.009073 0.105591 13.954754\nV O F\n6 2 22\ndirect\n0.024065 0.778587 0.663328 V\n0.494334 0.691455 0.333188 V\n0.000000 0.500000 -0.000000 V\n0.505668 0.308545 0.666812 V\n0.975937 0.221413 0.336671 V\n0.500000 0.000000 -0.000000 V\n0.796698 0.481876 0.362531 O\n0.203304 0.518124 0.637469 O\n0.185319 0.180088 0.968183 F\n0.607208 0.304729 0.546320 F\n0.892793 0.126604 0.213954 F\n0.610279 0.973195 0.879884 F\n0.686537 -0.001402 0.365581 F\n0.389723 0.026806 0.120115 F\n0.107208 0.873397 0.786046 F\n0.292929 0.368664 0.300561 F\n0.111162 0.191190 0.450776 F\n0.806126 0.137895 0.697449 F\n0.392794 0.695272 0.453680 F\n0.389912 0.361216 0.786767 F\n0.111458 0.523673 0.120034 F\n0.313464 0.001402 0.634419 F\n0.888544 0.476327 0.879966 F\n0.610090 0.638784 0.213232 F\n0.888840 0.808810 0.549224 F\n0.314405 0.680155 0.968696 F\n0.707073 0.631337 0.699438 F\n0.814683 0.819912 0.031817 F\n0.685597 0.319845 0.031304 F\n0.193876 0.862105 0.302551 F\n",
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],
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"density_atomic": 0.08058604950156603,
"volume": 372.2728708697528,
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"formula_full": "V6 O2 F22",
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"spacegroup": 2
},
{
"id": "jvasp-9831",
"created_at": "2022-09-04T14:38:34.338953Z",
"updated_at": "2022-09-04T14:38:34.338970Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.014382 -0.054479 -0.020586\n-1.280678 -7.814727 0.028831\n-1.314013 0.229709 -8.090007\nZn Fe O\n4 4 8\ndirect\n0.413674 0.052696 0.295718 Zn\n0.590523 0.927221 0.732476 Zn\n0.839124 0.735379 0.100482 Zn\n0.165027 0.244534 0.927723 Zn\n0.357762 0.305399 0.597452 Fe\n0.816887 0.404223 0.266596 Fe\n0.187238 0.575696 0.761606 Fe\n0.646396 0.674524 0.430753 Fe\n0.225915 0.736187 0.574839 O\n0.681347 0.394149 0.820555 O\n0.322802 0.585766 0.207653 O\n0.778237 0.243735 0.453365 O\n0.156980 0.086865 0.743304 O\n0.231508 0.246648 0.159227 O\n-0.152792 0.893050 0.284899 O\n0.772605 0.733265 0.868976 O\n",
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"elements": [
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],
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"density": 5.320089623224035,
"density_atomic": 0.08362216828127712,
"volume": 191.3368228647376,
"volume_molar": 7.201607999141477,
"formula_full": "Zn4 Fe4 O8",
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},
{
"id": "jvasp-9271",
"created_at": "2022-09-04T14:38:34.622715Z",
"updated_at": "2022-09-04T14:38:34.622750Z",
"structure_string": "Mn4 Zn4 O8\n1.0\n3.102173 -0.022635 -0.015211\n-0.318540 8.044949 0.104317\n-0.792623 -0.175622 8.365543\nMn Zn O\n4 4 8\ndirect\n0.951761 0.241887 0.414510 Mn\n0.701402 0.400953 0.770785 Mn\n0.274398 0.578960 0.201012 Mn\n0.023933 0.738046 0.557287 Mn\n0.328787 0.071942 0.726489 Zn\n0.647066 0.907975 0.245310 Zn\n0.729240 0.737208 0.872481 Zn\n0.246399 0.242681 0.099308 Zn\n0.477919 0.726083 0.404090 O\n0.790543 0.382547 0.211353 O\n0.185197 0.597369 0.760433 O\n0.497791 0.253848 0.567707 O\n0.171256 0.062628 0.255473 O\n0.219603 0.257348 0.873730 O\n0.804582 0.917292 0.716347 O\n0.756230 0.722570 0.098069 O\n",
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"elements": [
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],
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"formula_full": "Mn4 Zn4 O8",
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}
]
}