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{
"id": "jvasp-119241",
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{
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"structure_string": "Zn4 Cr4 O16\n1.0\n5.004199 4.599764 -0.018242\n-5.004199 4.599764 0.018242\n-1.632005 0.000000 6.593858\nZn Cr O\n4 4 16\ndirect\n0.205446 0.794553 0.864163 Zn\n0.181670 0.181671 0.500000 Zn\n0.818328 0.818329 0.500000 Zn\n0.794553 0.205446 0.135837 Zn\n0.275776 0.724223 0.411139 Cr\n0.255078 0.255078 -0.000000 Cr\n0.744921 0.744921 -0.000000 Cr\n0.724223 0.275777 0.588862 Cr\n0.487305 0.218962 0.107052 O\n0.781037 0.512694 0.107052 O\n0.784863 0.513090 0.520584 O\n0.486909 0.215136 0.520584 O\n0.110585 0.199316 0.184531 O\n0.800683 0.889414 0.184531 O\n0.199316 0.110586 0.815469 O\n0.218962 0.487305 0.892948 O\n0.513090 0.784864 0.479416 O\n0.215135 0.486909 0.479416 O\n0.786975 0.213025 0.835196 O\n0.512694 0.781038 0.892948 O\n0.213024 0.786975 0.164805 O\n0.142653 0.857346 0.537069 O\n0.889414 0.800683 0.815469 O\n0.857346 0.142654 0.462931 O\n",
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{
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"created_at": "2022-09-04T14:37:45.858698Z",
"updated_at": "2022-09-04T14:37:45.858724Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n0.000000 4.826683 -0.377025\n5.785006 0.000000 0.000000\n0.000000 0.806822 -10.925514\nCr Sb P O\n2 2 4 16\ndirect\n0.563279 0.250000 0.198681 Cr\n0.436720 0.750000 0.801318 Cr\n0.019941 0.750000 0.265966 Sb\n0.980058 0.250000 0.734033 Sb\n0.621326 0.750000 0.066875 P\n0.094952 0.250000 0.376654 P\n0.905047 0.750000 0.623345 P\n0.378673 0.250000 0.933124 P\n0.245090 0.035892 0.875691 O\n0.245090 0.464108 0.875691 O\n0.716399 0.543583 0.690491 O\n0.716399 0.956418 0.690491 O\n0.188035 0.750000 0.669877 O\n0.085177 0.250000 0.513184 O\n0.914822 0.750000 0.486815 O\n0.754909 0.535893 0.124308 O\n0.283600 0.456418 0.309509 O\n0.283600 0.043583 0.309509 O\n0.698329 0.250000 0.893485 O\n0.754909 0.964108 0.124308 O\n0.301670 0.750000 0.106515 O\n0.316198 0.250000 0.073874 O\n0.811964 0.250000 0.330122 O\n0.683801 0.750000 0.926126 O\n",
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{
"id": "jvasp-38533",
"created_at": "2022-09-04T14:37:53.485131Z",
"updated_at": "2022-09-04T14:37:53.485161Z",
"structure_string": "Si12 H1 N8\n1.0\n6.718998 0.000000 0.000000\n0.000000 6.718998 0.000000\n0.000000 -0.000000 6.718950\nSi H N\n12 1 8\ndirect\n0.500000 0.178166 0.182367 Si\n0.821835 0.821835 0.504199 Si\n0.178166 0.821835 0.504199 Si\n0.821835 0.178166 0.504199 Si\n0.178166 0.500000 0.182367 Si\n0.821832 0.500000 0.826035 Si\n0.178166 0.178166 0.504199 Si\n0.821834 0.500000 0.182367 Si\n0.500000 0.178168 0.826035 Si\n0.500000 0.821834 0.182367 Si\n0.500000 0.821832 0.826035 Si\n0.178168 0.500000 0.826035 Si\n0.500000 0.500000 0.504355 H\n0.722137 0.277864 0.726337 N\n0.722130 0.277870 0.282070 N\n0.722137 0.722137 0.726337 N\n0.277870 0.722130 0.282070 N\n0.277864 0.277864 0.726337 N\n0.277864 0.722137 0.726337 N\n0.277870 0.277870 0.282070 N\n0.722130 0.722130 0.282070 N\n",
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{
"id": "jvasp-30361",
"created_at": "2022-09-04T14:37:03.831394Z",
"updated_at": "2022-09-04T14:37:03.831427Z",
"structure_string": "Mn3 V3 Te2 O16\n1.0\n5.746824 -0.001694 0.057113\n-2.877424 4.971915 0.011827\n0.102139 0.065175 10.619413\nMn V Te O\n3 3 2 16\ndirect\n0.681915 0.836380 0.208516 Mn\n0.818344 0.650113 0.711551 Mn\n0.817920 0.169136 0.711760 Mn\n0.203743 0.842300 0.221950 V\n0.187117 0.365413 0.229620 V\n0.340994 0.170426 0.735388 V\n0.322630 0.662552 0.519411 Te\n0.681287 0.339310 0.014738 Te\n0.854240 0.671930 0.108522 O\n0.648913 0.325293 0.617921 O\n0.496231 0.017089 0.817779 O\n0.496317 0.478978 0.817177 O\n0.658239 0.830189 0.612703 O\n0.337571 0.167605 0.110007 O\n0.485305 0.506159 0.312379 O\n0.003256 0.002994 0.296062 O\n0.149876 0.318368 0.608299 O\n0.983006 0.991741 0.796960 O\n0.962527 0.481534 0.802511 O\n0.351930 0.671576 0.115607 O\n0.023296 0.509966 0.321501 O\n0.150471 0.833793 0.608488 O\n0.490617 0.980484 0.310290 O\n0.854262 0.176881 0.106577 O\n",
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"formula_full": "Mn3 V3 Te2 O16",
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{
"id": "jvasp-101822",
"created_at": "2022-09-04T14:36:52.015442Z",
"updated_at": "2022-09-04T14:36:52.015462Z",
"structure_string": "H14 C16 N2 O2\n1.0\n3.943758 -0.022926 -0.059886\n0.264318 8.443982 3.751592\n-0.258349 0.124833 9.166822\nH C N O\n14 16 2 2\ndirect\n0.118438 0.643461 0.764139 H\n0.232682 0.975788 0.117375 H\n0.232681 0.475788 0.617374 H\n0.697319 0.806582 0.678649 H\n0.806257 0.639018 0.532653 H\n0.806257 0.139018 0.032652 H\n0.918676 0.164686 0.764497 H\n0.697318 0.306582 0.178649 H\n0.412979 0.219200 0.458118 H\n0.412981 0.719200 0.958118 H\n0.698365 0.310368 0.591515 H\n0.698368 0.810368 0.091515 H\n0.118438 0.143461 0.264139 H\n0.918678 0.664684 0.264498 H\n0.528490 0.795786 0.314599 C\n0.324606 0.935665 0.242889 C\n0.324604 0.435666 0.742890 C\n0.261147 0.030019 0.324376 C\n0.261148 0.530019 0.824377 C\n0.485575 0.078717 0.698159 C\n0.485575 0.578717 0.198157 C\n0.528489 0.295786 0.814598 C\n0.586505 0.341139 0.057346 C\n0.405020 0.487000 0.979675 C\n0.646626 0.747677 0.474534 C\n0.646624 0.247678 0.974534 C\n0.586506 0.841138 0.557346 C\n0.664115 0.217414 0.712782 C\n0.664116 0.717416 0.212784 C\n0.405020 0.987000 0.479674 C\n0.406877 0.603245 0.042746 N\n0.406877 0.103246 0.542748 N\n0.445038 0.450896 0.316423 O\n0.445040 0.950897 0.816422 O\n",
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{
"id": "jvasp-45957",
"created_at": "2022-09-04T14:38:00.995472Z",
"updated_at": "2022-09-04T14:38:00.995505Z",
"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n0.000000 5.164816 0.004037\n6.621446 0.000000 0.000000\n0.000000 -0.063529 -8.871049\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.236835 0.750000 0.081743 Na\n0.749290 0.994976 0.264706 Na\n0.749290 0.505025 0.264706 Na\n0.250710 0.494976 0.735294 Na\n0.250710 0.005025 0.735294 Na\n0.763166 0.250000 0.918257 Na\n0.216491 0.250000 0.353806 Mg\n0.783510 0.750000 0.646194 Mg\n0.707287 0.250000 0.584843 P\n0.292713 0.750000 0.415156 P\n0.269685 0.250000 0.063783 C\n0.730316 0.750000 0.936217 C\n0.526965 0.750000 0.848697 O\n0.778813 0.061769 0.681008 O\n0.778813 0.438231 0.681008 O\n0.409791 0.250000 0.553281 O\n0.149790 0.750000 0.567331 O\n0.850211 0.250000 0.432669 O\n0.707263 0.750000 0.081273 O\n0.221188 0.561769 0.318992 O\n0.221188 0.938232 0.318992 O\n0.473036 0.250000 0.151303 O\n0.042496 0.250000 0.125799 O\n0.957505 0.750000 0.874201 O\n0.590210 0.750000 0.446718 O\n0.292738 0.250000 0.918727 O\n",
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{
"id": "jvasp-42253",
"created_at": "2022-09-04T14:36:07.733604Z",
"updated_at": "2022-09-04T14:36:07.733619Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n2.929507 -5.074054 -0.000000\n2.929507 5.074054 -0.000000\n-0.000000 -0.000000 10.205234\nLi V Te O\n4 6 2 16\ndirect\n0.666667 0.333334 0.898842 Li\n0.000000 0.000000 0.990321 Li\n0.000000 0.000000 0.490321 Li\n0.333334 0.666667 0.398842 Li\n0.176856 0.353714 0.719171 V\n0.646288 0.823143 0.719171 V\n0.176858 0.823144 0.719171 V\n0.823143 0.646288 0.219171 V\n0.823144 0.176858 0.219171 V\n0.353714 0.176856 0.219171 V\n0.666667 0.333334 0.505400 Te\n0.333334 0.666667 0.005400 Te\n0.681807 0.840905 0.102140 O\n0.159100 0.318195 0.102140 O\n0.333334 0.666667 0.602296 O\n0.490373 0.980749 0.828876 O\n0.490377 0.509628 0.828876 O\n0.318195 0.159100 0.602140 O\n0.509628 0.490377 0.328876 O\n0.980749 0.490373 0.328876 O\n0.840905 0.681807 0.602140 O\n0.000000 0.000000 0.806452 O\n0.000000 0.000000 0.306452 O\n0.666667 0.333334 0.102296 O\n0.019252 0.509624 0.828876 O\n0.840901 0.159097 0.602140 O\n0.509624 0.019252 0.328876 O\n0.159097 0.840901 0.102140 O\n",
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"formula_full": "Li4 V6 Te2 O16",
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{
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"created_at": "2022-09-04T14:36:00.092908Z",
"updated_at": "2022-09-04T14:36:00.092925Z",
"structure_string": "Mo1 W3 Se2 S6\n1.0\n3.223700 0.000001 0.000070\n-1.611850 2.791821 -0.000082\n0.000739 -0.000577 33.711179\nMo W Se S\n1 3 2 6\ndirect\n0.666680 0.333469 0.281489 Mo\n0.333404 0.666598 0.089748 W\n0.333206 0.666426 0.473270 W\n0.666713 0.333511 0.658410 W\n0.333332 0.666822 0.332230 Se\n0.333353 0.666770 0.230747 Se\n0.333371 0.666870 0.704794 S\n0.666744 0.333233 0.043367 S\n0.666548 0.333069 0.426841 S\n0.666726 0.333288 0.136179 S\n0.666527 0.333110 0.519681 S\n0.333392 0.666826 0.611993 S\n",
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"formula_full": "Mo1 W3 Se2 S6",
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{
"id": "jvasp-119220",
"created_at": "2022-09-04T14:38:36.623616Z",
"updated_at": "2022-09-04T14:38:36.623634Z",
"structure_string": "Ce4 Mg2 S8\n1.0\n6.836658 0.000181 -2.669190\n-3.190006 6.046797 -2.669190\n-0.000109 -0.000181 7.339242\nCe Mg S\n4 2 8\ndirect\n0.875000 0.751673 0.376673 Ce\n0.501673 0.125000 0.876673 Ce\n0.375000 0.498327 0.623327 Ce\n0.248327 0.625000 0.123327 Ce\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.504321 0.376040 0.267705 S\n0.763384 0.495679 0.871719 S\n0.108335 0.236616 0.732295 S\n0.623960 0.891665 0.128281 S\n0.245679 0.013384 0.371719 S\n0.986616 0.358335 0.232295 S\n0.641665 0.873960 0.628281 S\n0.126040 0.754322 0.767705 S\n",
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"formula_full": "Ce4 Mg2 S8",
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{
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"created_at": "2022-09-04T14:37:56.786990Z",
"updated_at": "2022-09-04T14:37:56.787008Z",
"structure_string": "Sr2 H4 Se4 O12\n1.0\n5.932424 -0.006559 -0.017507\n-2.053424 6.997195 0.111454\n-1.930955 -1.474874 7.295013\nSr H Se O\n2 4 4 12\ndirect\n0.331894 0.717259 0.551411 Sr\n0.668105 0.282742 0.448588 Sr\n0.066473 0.955269 0.303478 H\n0.247465 0.964713 0.056136 H\n0.752534 0.035288 0.943862 H\n0.933526 0.044732 0.696521 H\n0.076875 0.302323 0.138281 Se\n0.351167 0.237905 0.777002 Se\n0.648832 0.762096 0.222997 Se\n0.923124 0.697677 0.861718 Se\n0.971903 0.588885 0.678397 O\n0.548861 0.556782 0.305634 O\n0.776476 0.859080 0.783852 O\n0.430727 0.080710 0.647933 O\n0.569272 0.919291 0.352066 O\n0.237879 0.865593 0.950810 O\n0.451138 0.443218 0.694365 O\n0.028096 0.411116 0.321602 O\n0.016867 0.172973 0.664524 O\n0.983132 0.827028 0.335475 O\n0.223523 0.140920 0.216147 O\n0.762120 0.134409 0.049188 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Sr2 H4 Se4 O12",
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{
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"created_at": "2022-09-04T14:36:48.628636Z",
"updated_at": "2022-09-04T14:36:48.628660Z",
"structure_string": "Ba2 Y2 F10\n1.0\n5.176600 3.729611 0.042657\n-5.176600 3.729611 -0.042657\n-3.712153 0.000000 7.827271\nBa Y F\n2 2 10\ndirect\n0.457470 0.457470 0.750000 Ba\n0.542530 0.542530 0.250000 Ba\n0.000000 -0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.210207 0.754611 0.616848 F\n0.717071 0.699264 0.972167 F\n0.245389 0.789793 0.116848 F\n0.074311 0.074310 0.750000 F\n0.699264 0.717071 0.527832 F\n0.300736 0.282929 0.472167 F\n0.925689 0.925689 0.250000 F\n0.754611 0.210207 0.883152 F\n0.282929 0.300735 0.027832 F\n0.789793 0.245389 0.383152 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 3.5159751555592567,
"density_atomic": 0.04614084923279428,
"volume": 303.41877604735544,
"volume_molar": 13.051646989886365,
"formula_full": "Ba2 Y2 F10",
"formula_reduced": "BaYF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0212028571428573,
"spacegroup": 15
}
]
}