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{
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{
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"structure_string": "Mg4 Al8 O16\n1.0\n2.808374 0.000000 0.000000\n-0.000000 8.731150 0.000000\n0.000000 0.000000 10.010210\nMg Al O\n4 8 16\ndirect\n0.250000 0.254523 0.151916 Mg\n0.749999 0.745477 0.848084 Mg\n0.250000 0.754523 0.348084 Mg\n0.749999 0.245477 0.651916 Mg\n0.250000 0.912902 0.603475 Al\n0.250000 0.412902 0.896525 Al\n0.749999 0.587098 0.103475 Al\n0.749999 0.558787 0.616814 Al\n0.250000 0.441213 0.383186 Al\n0.749999 0.058787 0.883186 Al\n0.250000 0.941213 0.116814 Al\n0.749999 0.087098 0.396525 Al\n0.250000 0.700826 0.668817 O\n0.749999 0.299174 0.331183 O\n0.250000 0.911523 0.929585 O\n0.749999 0.879886 0.470541 O\n0.250000 0.120114 0.529459 O\n0.749999 0.379886 0.029459 O\n0.250000 0.620114 0.970541 O\n0.749999 0.463279 0.783620 O\n0.250000 0.536721 0.216380 O\n0.749999 0.963279 0.716380 O\n0.250000 0.036721 0.283620 O\n0.749999 0.588477 0.429585 O\n0.250000 0.411523 0.570415 O\n0.749999 0.088477 0.070415 O\n0.749999 0.799174 0.168817 O\n0.250000 0.200826 0.831183 O\n",
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{
"id": "jvasp-112093",
"created_at": "2022-09-04T14:38:44.005383Z",
"updated_at": "2022-09-04T14:38:44.005393Z",
"structure_string": "H12 C14 O4\n1.0\n5.914565 -0.027223 2.308017\n0.687643 4.969047 3.361943\n0.249072 -0.184402 8.924809\nH C O\n12 14 4\ndirect\n0.128906 0.964201 0.553590 H\n0.406866 0.254453 0.864424 H\n0.406865 0.754453 0.364424 H\n0.684250 0.275099 0.517120 H\n0.960650 0.576149 0.817321 H\n0.960651 0.076149 0.317321 H\n0.684248 0.775100 0.017120 H\n0.068680 0.920594 0.819329 H\n0.038288 0.118641 0.922661 H\n0.038288 0.618640 0.422661 H\n0.128906 0.464199 0.053590 H\n0.068681 0.420593 0.319328 H\n0.698502 0.898353 0.334623 C\n0.465392 0.370235 0.897575 C\n0.465393 0.870235 0.397574 C\n0.311083 0.487893 0.003783 C\n0.311082 0.987895 0.503783 C\n0.698503 0.398353 0.834623 C\n0.392705 0.629193 0.048451 C\n0.625316 0.164288 0.480218 C\n0.778306 0.550947 0.871187 C\n0.778306 0.050946 0.371187 C\n0.625316 0.664289 0.980217 C\n0.051839 0.622347 0.295434 C\n0.051843 0.122347 0.795434 C\n0.392705 0.129193 0.548451 C\n0.847840 0.764553 0.237760 O\n0.252092 0.243536 0.659835 O\n0.252092 0.743537 0.159834 O\n0.847840 0.264553 0.737760 O\n",
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{
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"created_at": "2022-09-04T14:36:01.399277Z",
"updated_at": "2022-09-04T14:36:01.399302Z",
"structure_string": "Li5 V2 Ni3 O10\n1.0\n5.026856 0.075059 0.064183\n1.010888 5.102818 0.136337\n2.543646 2.340960 6.942693\nLi V Ni O\n5 2 3 10\ndirect\n0.210355 0.492861 0.610550 Li\n0.406493 0.493140 0.201176 Li\n0.500001 0.000000 0.500000 Li\n0.593509 0.506861 0.798824 Li\n0.789647 0.507140 0.389450 Li\n0.102809 0.975721 0.314393 V\n0.897193 0.024280 0.685607 V\n0.696482 0.008405 0.101792 Ni\n0.303520 0.991596 0.898208 Ni\n0.000000 0.500000 0.000000 Ni\n0.675829 0.756194 0.947299 O\n0.054696 0.783531 0.166521 O\n0.324173 0.243806 0.052701 O\n0.140932 0.228792 0.450846 O\n0.219645 0.747869 0.763299 O\n0.432425 0.773317 0.349867 O\n0.567577 0.226684 0.650132 O\n0.780357 0.252131 0.236700 O\n0.859070 0.771209 0.549154 O\n0.945306 0.216470 0.833478 O\n",
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{
"id": "jvasp-101978",
"created_at": "2022-09-04T14:37:51.400936Z",
"updated_at": "2022-09-04T14:37:51.400961Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.923134 -0.089140 -0.367774\n-0.738019 4.298334 -0.126764\n-0.465087 -0.064299 13.092116\nH Pb C O\n12 1 8 4\ndirect\n0.534230 0.273074 0.567060 H\n0.085086 0.111352 0.560451 H\n0.081375 0.155365 0.161089 H\n0.653471 0.106004 0.193539 H\n0.405852 0.724505 0.468357 H\n0.347448 0.220436 0.359274 H\n0.231836 0.681428 0.262046 H\n0.802871 0.623384 0.292900 H\n0.994463 0.638181 0.067644 H\n0.575148 0.602440 0.104367 H\n-0.041493 0.624528 0.480507 H\n0.906115 0.120616 0.377936 H\n-0.005572 0.876777 0.826367 Pb\n0.261024 0.502821 0.666173 C\n0.274021 0.333116 0.565086 C\n0.190786 0.523576 0.471455 C\n0.117449 0.322166 0.370750 C\n0.010384 0.497812 0.276278 C\n0.878834 0.284142 0.179192 C\n0.771663 0.466346 0.086163 C\n0.608055 0.262673 0.990466 C\n0.047005 0.376741 0.725419 O\n0.446570 0.775304 0.688733 O\n0.688015 0.346541 0.901642 O\n0.391761 0.012634 -0.000386 O\n",
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{
"id": "jvasp-112104",
"created_at": "2022-09-04T14:38:44.508949Z",
"updated_at": "2022-09-04T14:38:44.508973Z",
"structure_string": "Sn1 H20 C11 O4\n1.0\n5.140604 0.039453 -0.448142\n-0.092959 6.486453 -0.911936\n0.167084 0.042248 9.441153\nSn H C O\n1 20 11 4\ndirect\n0.912569 0.924884 0.106166 Sn\n0.174916 0.460960 0.510341 H\n0.287330 0.042928 0.309664 H\n-0.028104 0.086574 0.379691 H\n0.811574 0.575408 0.929159 H\n0.005708 0.742844 0.841857 H\n0.293534 0.602159 0.674333 H\n0.095634 0.264875 0.271286 H\n0.709374 0.674800 0.565206 H\n0.428068 0.773316 0.479513 H\n0.661729 0.788563 0.854300 H\n0.716807 0.379160 0.365389 H\n0.409596 0.029936 0.716538 H\n0.161642 0.092495 0.592455 H\n0.576383 0.220978 0.533415 H\n0.641193 0.354759 0.706509 H\n0.433189 0.459260 0.930379 H\n0.163863 0.402120 0.024667 H\n0.028931 0.390003 0.766673 H\n0.990494 0.149185 0.824699 H\n0.414703 0.464806 0.291014 H\n0.295950 0.337096 0.943267 C\n0.136829 0.259799 0.802592 C\n0.483357 0.307766 0.624517 C\n0.297434 0.160245 0.681341 C\n0.597072 0.514577 0.352663 C\n0.438872 0.160654 0.001510 C\n0.354001 0.502536 0.578698 C\n0.733703 0.650944 0.265397 C\n0.092375 0.104191 0.290961 C\n0.839342 0.732607 0.906278 C\n0.528916 0.630187 0.498504 C\n0.603139 0.803864 0.223055 O\n0.318647 0.994655 0.006363 O\n0.683130 0.186180 0.042046 O\n0.967169 0.622292 0.232363 O\n",
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{
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"created_at": "2022-09-04T14:38:09.228860Z",
"updated_at": "2022-09-04T14:38:09.228894Z",
"structure_string": "Cr2 B2 O6\n1.0\n4.174062 -0.003102 3.518731\n1.634082 3.840909 3.518731\n-0.004694 -0.003102 5.459325\nCr B O\n2 2 6\ndirect\n0.500000 0.500001 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750001 0.750000 B\n0.250000 0.250000 0.250000 B\n0.449726 0.050275 0.750000 O\n0.749999 0.449726 0.050275 O\n0.949725 0.250001 0.550275 O\n0.550274 0.949726 0.250000 O\n0.250000 0.550275 0.949725 O\n0.050274 0.750001 0.449725 O\n",
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{
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"created_at": "2022-09-04T14:38:43.911680Z",
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"structure_string": "Ti1 H22 C12 O4\n1.0\n4.918283 -0.125004 0.828402\n-0.471792 6.851110 1.955817\n-0.078281 0.012055 10.151205\nTi H C O\n1 22 12 4\ndirect\n0.587903 0.299680 0.119022 Ti\n0.047185 0.794705 0.508540 H\n0.268889 0.188402 0.373527 H\n0.398257 0.979666 0.323398 H\n0.278394 0.544909 0.977175 H\n0.413979 0.390483 0.874290 H\n0.912460 0.607741 0.662953 H\n0.127706 0.098896 0.247647 H\n0.632938 0.460431 0.515607 H\n-0.010741 0.443734 0.483260 H\n0.062711 0.706421 0.270570 H\n0.630083 0.589116 0.890443 H\n0.632188 0.165855 0.749030 H\n0.730050 0.786475 0.306624 H\n0.104041 0.109946 0.736358 H\n0.044317 0.860452 0.746181 H\n0.817527 0.775770 0.987769 H\n0.141388 0.908486 0.972142 H\n0.514656 0.813378 0.488381 H\n0.484922 0.089360 0.560914 H\n0.839878 0.088202 0.516984 H\n0.521164 0.915457 0.814392 H\n0.464385 0.712452 0.669167 H\n0.937776 0.917860 0.943784 C\n0.680545 0.020193 0.739620 C\n0.957930 -0.020586 0.783506 C\n0.613554 0.801616 0.579230 C\n0.659089 0.009800 0.592644 C\n0.848078 0.658603 0.318389 C\n0.795223 0.061020 0.006241 C\n0.867989 0.690270 0.561026 C\n0.737136 0.529613 0.242613 C\n0.313796 0.120642 0.288634 C\n0.460070 0.476787 0.943694 C\n0.831962 0.547647 0.474603 C\n0.879488 0.395280 0.210985 O\n0.928701 0.215293 0.015259 O\n0.538260 0.041377 0.052043 O\n0.502218 0.540394 0.207204 O\n",
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{
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"created_at": "2022-09-04T14:37:16.910272Z",
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"structure_string": "Mg1 Si1 O3\n1.0\n3.525439 0.000000 -0.000000\n0.000000 3.525439 -0.000000\n0.000000 0.000000 3.525439\nMg Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:36:12.058321Z",
"updated_at": "2022-09-04T14:36:12.058349Z",
"structure_string": "Li2 H2 O2\n1.0\n3.508586 0.000000 0.000000\n0.000000 3.508587 0.000000\n0.000000 0.000000 4.271182\nLi H O\n2 2 2\ndirect\n0.000000 0.000000 -0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.429187 H\n0.500000 0.000000 0.570812 H\n0.500000 0.000000 0.798671 O\n0.000000 0.500000 0.201329 O\n",
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{
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"created_at": "2022-09-04T14:38:12.528696Z",
"updated_at": "2022-09-04T14:38:12.528716Z",
"structure_string": "Li8 Nb1 O6\n1.0\n5.432972 -0.008479 -0.047028\n-2.709429 4.709350 0.015002\n-2.674443 -1.555315 5.168021\nLi Nb O\n8 1 6\ndirect\n0.871051 0.766355 0.361750 Li\n0.404616 0.895320 0.638213 Li\n0.742975 0.509333 0.638311 Li\n0.314659 0.657424 0.971769 Li\n0.685340 0.342575 0.028230 Li\n0.257024 0.490665 0.361688 Li\n0.595382 0.104679 0.361787 Li\n0.128948 0.233644 0.638249 Li\n0.000000 0.000000 0.000000 Nb\n0.144404 0.908870 0.755180 O\n0.153635 0.764503 0.244822 O\n0.480362 0.389132 0.244863 O\n0.519637 0.610866 0.755136 O\n0.846364 0.235496 0.755177 O\n0.855595 0.091129 0.244819 O\n",
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"created_at": "2022-09-04T14:36:44.867239Z",
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"structure_string": "Li4 V2 O4 F2\n1.0\n-0.000001 -2.036057 -2.036034\n0.010267 4.154855 -4.154837\n6.217621 0.027940 -2.063978\nLi V O F\n4 2 4 2\ndirect\n0.000618 0.485369 -0.001239 Li\n0.332745 0.181304 0.334561 Li\n0.666636 0.333331 0.666666 Li\n0.666642 0.833337 0.666663 Li\n0.992328 0.004777 0.015330 V\n0.341014 0.661886 0.318008 V\n0.504600 0.238286 0.990785 O\n0.499883 0.758644 0.000231 O\n0.828735 0.428378 0.342553 O\n0.833464 0.908022 0.333105 O\n0.163796 0.078659 0.672383 F\n0.169532 0.588008 0.660956 F\n",
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"density_atomic": 0.11412088574334357,
"volume": 105.15165494761273,
"volume_molar": 5.276983893678953,
"formula_full": "Li4 V2 O4 F2",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.490610247083334,
"spacegroup": 12
}
]
}