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{
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"results": [
{
"id": "jvasp-48426",
"created_at": "2022-09-04T14:36:03.527834Z",
"updated_at": "2022-09-04T14:36:03.527852Z",
"structure_string": "Mn6 O5 F7\n1.0\n5.592396 0.005298 -0.027405\n1.662279 5.358618 -0.044225\n2.051859 1.519982 6.755423\nMn O F\n6 5 7\ndirect\n0.666522 0.712143 0.837919 Mn\n0.357795 0.322254 0.669935 Mn\n0.669135 0.622164 0.310358 Mn\n0.309180 0.333740 0.171892 Mn\n0.985659 0.007519 0.495384 Mn\n0.991666 0.022177 0.002649 Mn\n0.654148 0.038487 0.666186 O\n0.963568 0.339431 0.327823 O\n0.432718 0.412116 0.376971 O\n0.770208 0.792362 0.031678 O\n0.230804 0.234900 0.959979 O\n0.058945 0.637957 0.659450 F\n0.356741 0.932347 0.340284 F\n0.886231 0.867967 0.310283 F\n0.585058 0.582104 0.637303 F\n0.106344 0.097171 0.696878 F\n0.291988 0.711906 0.004004 F\n0.683302 0.333259 0.001025 F\n",
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{
"id": "jvasp-44010",
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"updated_at": "2022-09-04T14:36:03.926106Z",
"structure_string": "Fe6 O7 F5\n1.0\n5.481296 -0.020714 0.048144\n1.843838 5.157143 0.037573\n2.594326 1.818312 6.663251\nFe O F\n6 7 5\ndirect\n0.317081 0.326290 0.145117 Fe\n0.650576 0.664007 0.345672 Fe\n0.372972 0.322855 0.680592 Fe\n0.644667 0.659798 0.832131 Fe\n0.005620 0.017894 0.493742 Fe\n-0.000381 0.015496 0.001152 Fe\n0.682435 0.307584 0.001967 O\n0.303220 0.692297 -0.001129 O\n0.969109 0.363294 0.328208 O\n0.575263 0.573126 0.639113 O\n0.230583 0.236203 0.965939 O\n0.356441 0.977714 0.330180 O\n0.656831 0.016014 0.668176 O\n0.420328 0.430086 0.372265 F\n0.036642 0.634679 0.667570 F\n0.112479 0.105771 0.696468 F\n0.764005 0.763609 0.030292 F\n0.902146 0.893288 0.302534 F\n",
"nsites": 18,
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{
"id": "jvasp-42540",
"created_at": "2022-09-04T14:35:45.719793Z",
"updated_at": "2022-09-04T14:35:45.719818Z",
"structure_string": "Mn6 O7 F5\n1.0\n4.606401 -0.136063 0.006575\n-0.136063 4.606401 -0.006575\n0.013446 -0.013446 9.081400\nMn O F\n6 7 5\ndirect\n0.987020 0.002581 0.008762 Mn\n0.023773 0.023772 0.333333 Mn\n0.002582 0.987019 0.657904 Mn\n0.495303 0.495301 0.833333 Mn\n0.519820 0.466035 0.158484 Mn\n0.466036 0.519820 0.508183 Mn\n0.817003 0.188068 0.171102 O\n0.678961 0.702792 0.666372 O\n0.702793 0.678960 0.000294 O\n0.318342 0.318341 0.333333 O\n0.310630 0.287416 -0.000216 O\n0.188069 0.817002 0.495565 O\n0.287417 0.310630 0.666882 O\n0.779895 0.224725 0.497599 F\n0.224726 0.779894 0.169068 F\n0.186173 0.803761 0.843506 F\n0.707710 0.707709 0.333333 F\n0.803763 0.186172 0.823161 F\n",
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{
"id": "jvasp-43842",
"created_at": "2022-09-04T14:35:43.162507Z",
"updated_at": "2022-09-04T14:35:43.162527Z",
"structure_string": "V6 O7 F5\n1.0\n4.656654 -0.106045 -0.016038\n-0.106045 4.656654 0.016038\n-0.032071 0.032071 9.009244\nV O F\n6 7 5\ndirect\n0.985321 0.003391 0.008270 V\n0.027135 0.027135 0.333333 V\n0.003392 0.985321 0.658395 V\n0.518612 0.457414 0.153983 V\n0.499081 0.499081 0.833333 V\n0.457414 0.518612 0.512683 V\n0.808685 0.191542 0.168081 O\n0.694551 0.703424 0.667790 O\n0.703425 0.694550 0.998874 O\n0.300532 0.287046 0.997675 O\n0.318970 0.318970 0.333333 O\n0.191542 0.808685 0.498586 O\n0.287047 0.300532 0.668991 O\n0.797364 0.195608 0.832499 F\n0.210084 0.797100 0.168686 F\n0.195609 0.797363 0.834167 F\n0.704140 0.704140 0.333333 F\n0.797100 0.210084 0.497981 F\n",
"nsites": 18,
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"elements": [
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"density": 4.359716974005378,
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"formula_full": "V6 O7 F5",
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"spacegroup": 5
},
{
"id": "jvasp-33918",
"created_at": "2022-09-04T14:37:29.737230Z",
"updated_at": "2022-09-04T14:37:29.737250Z",
"structure_string": "Te7 Mo6 S5\n1.0\n-1.874302 -2.849931 -0.000011\n6.390096 -6.244171 0.167615\n-1.261188 2.870740 13.971628\nTe Mo S\n7 6 5\ndirect\n0.466773 0.173886 0.107464 Te\n0.915761 0.560035 0.391563 Te\n0.516615 0.844011 0.877225 Te\n0.232861 0.914506 0.380250 Te\n0.148496 0.819858 0.116877 Te\n0.427398 0.762011 0.616798 Te\n0.197819 0.491727 0.887332 Te\n0.308337 0.639298 0.256000 Mo\n0.700481 0.347448 0.748384 Mo\n0.629400 0.985429 0.244273 Mo\n0.035461 0.678599 0.749479 Mo\n0.968157 0.311664 0.248012 Mo\n0.354092 0.035111 0.743265 Mo\n0.107311 0.430284 0.644883 S\n0.560787 0.228763 0.350363 S\n0.846815 0.159561 0.853175 S\n0.820545 0.509065 0.150168 S\n0.762876 0.108747 0.634489 S\n",
"nsites": 18,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Te",
"density": 6.449423866377895,
"density_atomic": 0.0429120494509615,
"volume": 419.4626038677043,
"volume_molar": 14.033682466930196,
"formula_full": "Te7 Mo6 S5",
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"formula_anonymous": "A5B6C7",
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"spacegroup": 8
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{
"id": "jvasp-42619",
"created_at": "2022-09-04T14:37:30.300157Z",
"updated_at": "2022-09-04T14:37:30.300181Z",
"structure_string": "Co6 O7 F5\n1.0\n-4.708285 4.708285 2.918127\n-0.248519 4.465137 -2.928515\n-4.465137 0.248519 -2.928515\nCo O F\n6 7 5\ndirect\n0.833243 0.667053 0.667053 Co\n0.325809 0.651950 0.651950 Co\n0.653228 0.335924 0.335924 Co\n0.181506 0.341448 0.341448 Co\n0.496791 0.996640 0.996640 Co\n0.001373 0.005114 0.005114 Co\n0.004693 0.701723 0.305151 O\n0.004693 0.305151 0.701723 O\n0.664331 0.637101 0.032145 O\n0.371335 0.432462 0.432462 O\n0.664331 0.032145 0.637101 O\n0.334138 0.359900 0.966316 O\n0.334138 0.966316 0.359900 O\n0.019470 0.766685 0.766685 F\n0.644437 0.571563 0.571563 F\n0.297007 0.886581 0.886581 F\n0.965496 0.244569 0.244569 F\n0.704003 0.097665 0.097665 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.341281815111333,
"density_atomic": 0.1032822971972815,
"volume": 174.2796247610358,
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"formula_full": "Co6 O7 F5",
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"formula_anonymous": "A5B6C7",
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{
"id": "jvasp-42313",
"created_at": "2022-09-04T14:37:28.345854Z",
"updated_at": "2022-09-04T14:37:28.345886Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.676001 -0.045458 -0.001515\n0.411859 5.601083 -0.001344\n0.474774 0.526080 7.783134\nMn O F\n6 5 7\ndirect\n0.498461 0.486475 0.010009 Mn\n0.563477 0.827389 0.660001 Mn\n0.507434 0.169198 0.322342 Mn\n0.972918 0.330816 0.679226 Mn\n0.006901 0.671411 0.333126 Mn\n0.969782 0.001682 0.990614 Mn\n0.297985 0.461183 0.233732 O\n0.708817 0.886405 0.419367 O\n0.697827 0.530201 0.787860 O\n0.697745 0.203610 0.101747 O\n0.812725 0.043049 0.771319 O\n0.796628 0.392790 0.437369 F\n0.786064 0.697247 0.098420 F\n0.291710 0.139233 0.555729 F\n0.291989 0.790735 0.903182 F\n0.194935 0.622473 0.581727 F\n0.187829 0.954967 0.212117 F\n0.216768 0.291125 0.902112 F\n",
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{
"id": "jvasp-46971",
"created_at": "2022-09-04T14:38:03.775523Z",
"updated_at": "2022-09-04T14:38:03.775549Z",
"structure_string": "Mn6 O7 F5\n1.0\n4.561620 -0.006888 0.011637\n0.083946 5.515023 0.032006\n0.049813 0.417434 7.643558\nMn O F\n6 7 5\ndirect\n0.487747 0.498681 0.996852 Mn\n0.545993 0.177117 0.344782 Mn\n0.510537 0.818833 0.655405 Mn\n0.972531 0.666505 0.317747 Mn\n0.978242 0.352469 0.679568 Mn\n0.993760 0.001818 0.011162 Mn\n0.185867 0.704842 0.099659 O\n0.307950 0.537164 0.765288 O\n0.701559 0.126209 0.568137 O\n0.808528 0.290228 0.907621 O\n0.795442 0.962588 0.233188 O\n0.805673 0.629888 0.551064 O\n0.691951 0.462405 0.228005 O\n0.204758 0.371134 0.431803 F\n0.710533 0.804791 0.895244 F\n0.285765 0.875622 0.422672 F\n0.301190 0.189656 0.119278 F\n0.211975 0.030040 0.772535 F\n",
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{
"id": "jvasp-34018",
"created_at": "2022-09-04T14:38:03.254967Z",
"updated_at": "2022-09-04T14:38:03.254993Z",
"structure_string": "Te7 Mo6 S5\n1.0\n3.405706 -0.199583 0.000487\n-0.002172 -0.066560 -13.938392\n-1.191818 8.826107 0.035630\nTe Mo S\n7 6 5\ndirect\n0.914707 0.897288 0.829451 Te\n0.245525 0.625548 0.491123 Te\n0.236927 0.891062 0.473888 Te\n0.754032 0.377537 0.508004 Te\n0.089771 0.098261 0.179505 Te\n0.569190 0.611192 0.138468 Te\n0.430984 0.383505 0.861865 Te\n0.126500 0.749643 0.253052 Mo\n0.869815 0.247492 0.739556 Mo\n0.464033 0.755590 0.928119 Mo\n0.202954 0.237488 0.405887 Mo\n0.800648 0.761067 0.601332 Mo\n0.535974 0.238171 0.071901 Mo\n0.092778 0.340588 0.185484 S\n0.907471 0.653333 0.815012 S\n0.420771 0.140890 0.841472 S\n0.576154 0.854898 0.152346 S\n0.761779 0.136445 0.523542 S\n",
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],
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"density": 6.508546705369773,
"density_atomic": 0.0433054306650149,
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"formula_full": "Te7 Mo6 S5",
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"spacegroup": 8
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{
"id": "jvasp-46940",
"created_at": "2022-09-04T14:38:04.043909Z",
"updated_at": "2022-09-04T14:38:04.043935Z",
"structure_string": "Mn6 O7 F5\n1.0\n5.451673 -0.006117 -0.012117\n1.728850 5.223780 0.008185\n2.216549 1.444843 6.744269\nMn O F\n6 7 5\ndirect\n0.688884 0.689236 0.838920 Mn\n0.338208 0.338175 0.672548 Mn\n0.678260 0.611370 0.308789 Mn\n0.329039 0.332073 0.164221 Mn\n0.986673 0.985862 0.504309 Mn\n0.977075 0.044530 0.002084 Mn\n0.686174 0.340569 0.000756 O\n0.642817 0.031579 0.671313 O\n0.970750 0.324992 0.328944 O\n0.770984 0.793489 0.029823 O\n0.228688 0.248497 0.957997 O\n0.028936 0.643503 0.673300 O\n0.429338 0.414793 0.378838 O\n0.110025 0.108704 0.685158 F\n0.365222 0.924568 0.341092 F\n0.893298 0.854052 0.312109 F\n0.575382 0.573490 0.640486 F\n0.300247 0.740508 0.989300 F\n",
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],
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"formula_full": "Mn6 O7 F5",
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"formula_anonymous": "A5B6C7",
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"spacegroup": 1
},
{
"id": "jvasp-33930",
"created_at": "2022-09-04T14:37:56.683044Z",
"updated_at": "2022-09-04T14:37:56.683065Z",
"structure_string": "Te7 Mo6 S5\n1.0\n-1.872391 -2.846867 0.000196\n6.369880 -6.228934 -0.058853\n-1.582292 3.081118 14.153797\nTe Mo S\n7 6 5\ndirect\n0.497790 0.108880 0.104499 Te\n0.173420 0.550818 0.897616 Te\n0.921414 0.537160 0.379987 Te\n0.826654 0.464301 0.117638 Te\n0.244237 0.896547 0.385052 Te\n0.423874 0.772803 0.620526 Te\n0.744643 0.128424 0.617712 Te\n0.314966 0.621759 0.251718 Mo\n0.685775 0.389517 0.761027 Mo\n0.649206 0.948078 0.246548 Mo\n0.018371 0.722250 0.758942 Mo\n0.986082 0.269302 0.241504 Mo\n0.349042 0.052453 0.750509 Mo\n0.173036 0.799992 0.146131 S\n0.570654 0.204787 0.346115 S\n0.831752 0.193495 0.856969 S\n0.491509 0.875606 0.858568 S\n0.097568 0.463831 0.658942 S\n",
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"elements": [
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],
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"density": 6.4237234207534915,
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"volume": 421.1408168192993,
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"formula_full": "Te7 Mo6 S5",
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"formula_anonymous": "A5B6C7",
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{
"id": "jvasp-116833",
"created_at": "2022-09-04T14:38:45.568882Z",
"updated_at": "2022-09-04T14:38:45.568927Z",
"structure_string": "Mn6 O7 F5\n1.0\n4.523364 -0.043086 0.095807\n0.118693 5.502538 0.391581\n0.017330 -0.022808 7.611342\nMn O F\n6 7 5\ndirect\n0.498681 0.500550 0.999124 Mn\n0.535294 0.840189 0.657040 Mn\n0.477551 0.170386 0.348607 Mn\n0.009447 0.328533 0.690663 Mn\n0.979573 0.658019 0.314479 Mn\n0.982683 0.996886 0.989358 Mn\n0.194445 0.292199 0.905068 O\n0.303846 0.459096 0.230705 O\n0.296205 0.122723 0.571982 O\n0.696986 0.543328 0.770549 O\n0.794179 0.713807 0.088133 O\n0.794142 0.047906 0.773606 O\n0.700766 0.872915 0.429357 O\n0.201644 0.624218 0.561996 F\n0.808208 0.361654 0.458707 F\n0.721700 0.199307 0.127970 F\n0.287972 0.806527 0.875642 F\n0.216665 0.961745 0.207015 F\n",
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"elements": [
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],
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"density": 4.701834671430387,
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"formula_full": "Mn6 O7 F5",
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"formula_anonymous": "A5B6C7",
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"spacegroup": 1
}
]
}