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{
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"results": [
{
"id": "jvasp-28705",
"created_at": "2022-09-04T14:36:21.005729Z",
"updated_at": "2022-09-04T14:36:21.005758Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.408276 -0.000000 0.000003\n-1.704138 2.951649 -0.000015\n0.000032 -0.000188 36.379015\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333340 0.666673 0.330839 Te\n0.333339 0.666694 0.710019 Te\n0.333335 0.666659 0.227723 Te\n0.333346 0.666705 0.606490 Te\n0.333320 0.666634 0.096612 Mo\n0.333334 0.666670 0.468730 Mo\n0.666671 0.333332 0.279322 Mo\n0.666675 0.333365 0.658300 W\n0.666663 0.333326 0.423431 Se\n0.666672 0.333345 0.514004 Se\n0.666649 0.333288 0.055384 S\n0.666657 0.333311 0.137891 S\n",
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],
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"volume": 365.9741440435072,
"volume_molar": 18.36623174958763,
"formula_full": "Te4 Mo3 W1 Se2 S2",
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{
"id": "jvasp-97840",
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"updated_at": "2022-09-04T14:35:55.338728Z",
"structure_string": "Ba2 Na4 V4 Cu2 O16\n1.0\n5.495596 0.002112 0.277354\n2.465290 4.911612 0.277354\n-0.018583 -0.011470 14.070090\nBa Na V Cu O\n2 4 4 2 16\ndirect\n0.873361 0.126640 0.250000 Ba\n0.126641 0.873359 0.750000 Ba\n0.259649 0.418955 0.088142 Na\n0.740353 0.581045 0.911856 Na\n0.581046 0.740349 0.411857 Na\n0.418955 0.259648 0.588142 Na\n0.232858 0.409603 0.371650 V\n0.409604 0.232856 0.871649 V\n0.590396 0.767143 0.128349 V\n0.767142 0.590396 0.628350 V\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.534981 0.201638 0.423054 O\n0.798362 0.465018 0.076945 O\n0.138903 0.757245 0.392266 O\n0.352743 0.277753 0.752321 O\n0.722247 0.647256 0.747680 O\n0.647257 0.722246 0.247680 O\n0.277753 0.352743 0.252320 O\n0.308786 0.989899 0.917277 O\n0.010100 0.691215 0.582723 O\n0.691215 0.010099 0.082723 O\n0.989902 0.308785 0.417277 O\n0.757247 0.138901 0.892265 O\n0.861100 0.242754 0.607734 O\n0.242754 0.861098 0.107733 O\n0.465019 0.798361 0.576944 O\n0.201638 0.534981 0.923055 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07373371595366343,
"volume": 379.7448648539031,
"volume_molar": 8.16741796084779,
"formula_full": "Ba2 Na4 V4 Cu2 O16",
"formula_reduced": "BaNa2V2CuO8",
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},
{
"id": "jvasp-62989",
"created_at": "2022-09-04T14:35:55.933629Z",
"updated_at": "2022-09-04T14:35:55.933646Z",
"structure_string": "K1 Be2 B1 O3 F2\n1.0\n2.229664 3.861815 -0.017778\n-2.229664 3.861815 -0.017778\n0.000000 2.603120 6.097386\nK Be B O F\n1 2 1 3 2\ndirect\n0.007122 0.992877 -0.000000 K\n0.205238 0.190766 0.405990 Be\n0.809233 0.794761 0.594010 Be\n0.507258 0.492740 0.500000 B\n0.198386 0.801612 0.500000 O\n0.507260 0.183880 0.499975 O\n0.816119 0.492739 0.500025 O\n0.725154 0.710773 0.846086 F\n0.289226 0.274845 0.153914 F\n",
"nsites": 9,
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"elements": [
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"B",
"O",
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],
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"density": 2.429468859325756,
"density_atomic": 0.0855431484527208,
"volume": 105.21006255660846,
"volume_molar": 7.039886734270018,
"formula_full": "K1 Be2 B1 O3 F2",
"formula_reduced": "KBe2BO3F2",
"formula_anonymous": "ABC2D2E3",
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{
"id": "jvasp-48011",
"created_at": "2022-09-04T14:35:55.461894Z",
"updated_at": "2022-09-04T14:35:55.461926Z",
"structure_string": "Li4 Mn2 Cr3 Co3 O16\n1.0\n5.668435 -0.004395 0.005322\n2.804418 4.925991 0.003057\n0.027524 0.020142 9.214438\nLi Mn Cr Co O\n4 2 3 3 16\ndirect\n0.332180 0.332183 0.107943 Li\n0.006704 0.006832 0.004932 Li\n0.004622 0.004546 0.502502 Li\n0.665300 0.665329 0.601919 Li\n0.331980 0.331972 0.508379 Mn\n0.665133 0.665188 0.013149 Mn\n0.172445 0.654895 0.786312 Cr\n0.654815 0.172521 0.786310 Cr\n0.826549 0.826516 0.285890 Cr\n0.831000 0.341433 0.287124 Co\n0.171523 0.171596 0.786939 Co\n0.341467 0.830968 0.287125 Co\n0.834530 0.834613 0.902419 O\n0.334208 0.832976 0.901060 O\n0.663594 0.663563 0.396196 O\n0.960796 0.517432 0.156418 O\n0.517446 0.960801 0.156433 O\n0.167501 0.167469 0.399047 O\n0.477592 0.037984 0.656746 O\n0.480550 0.480626 0.655482 O\n0.668537 0.164711 0.401347 O\n0.001740 0.001697 0.193799 O\n0.001140 0.001223 0.692419 O\n0.332549 0.332622 0.900521 O\n0.520192 0.520161 0.162645 O\n0.164757 0.668489 0.401332 O\n0.037948 0.477650 0.656735 O\n0.832887 0.334306 0.901038 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"Co",
"O"
],
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"density": 4.686190297322031,
"density_atomic": 0.10877824133157668,
"volume": 257.40441890994265,
"volume_molar": 5.536163010434573,
"formula_full": "Li4 Mn2 Cr3 Co3 O16",
"formula_reduced": "Li4Mn2Cr3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
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{
"id": "jvasp-97936",
"created_at": "2022-09-04T14:36:11.383665Z",
"updated_at": "2022-09-04T14:36:11.383692Z",
"structure_string": "In4 H28 N8 O4 F16\n1.0\n6.818044 0.000000 0.000000\n0.000000 8.542216 0.000000\n0.000000 0.000000 9.276555\nIn H N O F\n4 28 8 4 16\ndirect\n0.863276 0.709277 0.451309 In\n0.636724 0.290723 0.951309 In\n0.363276 0.790724 0.548690 In\n0.136724 0.209277 0.048691 In\n0.782712 0.786748 0.785325 H\n0.717287 0.213252 0.285326 H\n0.282712 0.713252 0.214674 H\n0.217287 0.286748 0.714674 H\n0.739440 0.781410 0.964711 H\n0.239441 0.718591 0.035288 H\n0.915936 0.178853 0.689230 H\n0.260559 0.281410 0.535288 H\n0.911317 0.905364 0.895023 H\n0.411317 0.594637 0.104977 H\n0.088682 0.405364 0.604977 H\n0.760559 0.218591 0.464711 H\n0.584063 0.821148 0.189230 H\n0.588682 0.094637 0.395023 H\n0.084063 0.678853 0.810770 H\n0.415936 0.321147 0.310770 H\n-0.001641 0.478992 0.254020 H\n0.501641 0.521009 0.754019 H\n0.498359 0.021009 0.745980 H\n0.001641 0.978992 0.245980 H\n0.732300 0.493289 0.716167 H\n0.767699 0.506711 0.216167 H\n0.232301 0.006711 0.283833 H\n0.947282 0.573046 0.917192 H\n0.552717 0.426954 0.417192 H\n0.447282 0.926955 0.082807 H\n0.052717 0.073046 0.582807 H\n0.267699 0.993289 0.783832 H\n0.650865 0.205701 0.386441 N\n0.150865 0.294299 0.613559 N\n0.849134 0.794299 0.886440 N\n0.349135 0.705701 0.113559 N\n0.508660 0.817528 0.093048 N\n0.491340 0.317528 0.406952 N\n0.008660 0.682472 0.906952 N\n0.991339 0.182472 0.593047 N\n0.869864 0.516893 0.293060 O\n0.630136 0.483108 0.793060 O\n0.369864 0.983108 0.706939 O\n0.130136 0.016893 0.206939 O\n0.829224 0.188941 0.117329 F\n0.670775 0.811060 0.617328 F\n0.108594 0.026854 0.899702 F\n0.391406 0.973147 0.399702 F\n0.608594 0.473146 0.100297 F\n0.891406 0.526854 0.600297 F\n0.184363 0.397923 0.185430 F\n0.446741 0.153409 0.095973 F\n0.684363 0.102077 0.814570 F\n0.815637 0.897923 0.314570 F\n0.053259 0.846592 0.595972 F\n0.946740 0.346591 0.904027 F\n0.553259 0.653409 0.404027 F\n0.170775 0.688941 0.382671 F\n0.315637 0.602077 0.685429 F\n0.329225 0.311060 0.882671 F\n",
"nsites": 60,
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"elements": [
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],
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"density": 2.9736644676913255,
"density_atomic": 0.11105399290988525,
"volume": 540.2777372326179,
"volume_molar": 5.422714305181863,
"formula_full": "In4 H28 N8 O4 F16",
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"spacegroup": 19
},
{
"id": "jvasp-97312",
"created_at": "2022-09-04T14:36:21.751257Z",
"updated_at": "2022-09-04T14:36:21.751285Z",
"structure_string": "Na8 Sr4 Mg4 P8 O32\n1.0\n9.077134 0.000000 -0.007015\n0.000000 5.317573 0.000000\n-0.007695 0.000000 13.526570\nNa Sr Mg P O\n8 4 4 8 32\ndirect\n0.082372 0.224204 0.910542 Na\n0.917629 0.724204 0.589458 Na\n0.917628 0.775795 0.089458 Na\n0.082371 0.275796 0.410542 Na\n0.417668 0.224209 0.589483 Na\n0.582332 0.724209 0.910517 Na\n0.582332 0.775790 0.410517 Na\n0.417668 0.275790 0.089483 Na\n0.750028 0.310327 0.249994 Sr\n0.249972 0.810327 0.250006 Sr\n0.249972 0.689672 0.750006 Sr\n0.750028 0.189672 0.749994 Sr\n0.750003 0.249988 0.499990 Mg\n0.249997 0.749987 0.000010 Mg\n0.249997 0.750012 0.500010 Mg\n0.750003 0.250012 -0.000010 Mg\n0.417584 0.271222 0.367353 P\n0.582416 0.771222 0.132646 P\n0.582416 0.728777 0.632646 P\n0.417584 0.228778 0.867353 P\n0.082404 0.271212 0.132658 P\n0.917596 0.771212 0.367342 P\n0.917596 0.728787 0.867342 P\n0.082404 0.228788 0.632658 P\n0.645653 0.963679 0.577905 O\n0.645653 0.536320 0.077905 O\n0.354347 0.036321 0.422094 O\n0.424205 0.283999 0.756321 O\n0.575795 0.783999 0.743679 O\n0.575795 0.716001 0.243679 O\n0.574070 0.176738 0.909418 O\n0.354347 0.463679 0.922094 O\n0.425930 0.676738 0.590582 O\n0.425930 0.823261 0.090582 O\n0.574070 0.323262 0.409418 O\n0.682369 0.497809 0.610168 O\n0.317632 0.997808 0.889831 O\n0.424205 0.216001 0.256321 O\n0.145639 0.036284 0.077935 O\n0.074064 0.823258 0.409444 O\n0.854361 0.963716 0.922065 O\n0.145639 0.463716 0.577935 O\n0.182380 0.502160 0.110193 O\n0.817620 0.002160 0.389807 O\n0.817620 0.497840 0.889807 O\n0.182380 0.997839 0.610193 O\n0.075717 0.216031 0.243693 O\n0.924283 0.716031 0.256307 O\n0.924283 0.783968 0.756307 O\n0.075717 0.283969 0.743693 O\n0.317631 0.502191 0.389831 O\n0.925936 0.323258 0.090555 O\n0.925936 0.176742 0.590555 O\n0.074064 0.676741 0.909444 O\n0.854361 0.536284 0.422065 O\n0.682368 0.002191 0.110168 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 3.5387344826992098,
"density_atomic": 0.08577057592648647,
"volume": 652.9045584117019,
"volume_molar": 7.021219917144484,
"formula_full": "Na8 Sr4 Mg4 P8 O32",
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{
"id": "jvasp-88522",
"created_at": "2022-09-04T14:35:55.559712Z",
"updated_at": "2022-09-04T14:35:55.559743Z",
"structure_string": "Ba1 Al3 P2 H2 O14\n1.0\n5.344648 3.229111 -3.551498\n-5.344648 3.229111 3.551498\n0.224289 0.000000 7.447078\nBa Al P H O\n1 3 2 2 14\ndirect\n0.000579 -0.000579 0.001257 Ba\n0.000582 0.999417 0.501255 Al\n0.500582 0.999416 0.501249 Al\n0.000583 0.499418 0.501249 Al\n0.276811 0.723188 0.882192 P\n0.724352 0.275647 0.120307 P\n0.326574 0.673425 0.348422 H\n0.674578 0.325422 0.654051 H\n0.024913 0.214846 0.593314 O\n0.785153 0.975087 0.593314 O\n0.688299 0.311701 0.534145 O\n0.312864 0.687135 0.468342 O\n0.882066 0.500345 0.209632 O\n0.499654 0.117933 0.209632 O\n0.134376 0.865623 0.782811 O\n0.119097 0.498491 0.792864 O\n0.866790 0.133210 0.219698 O\n0.976258 0.783986 0.409200 O\n0.655143 0.344857 0.881554 O\n0.346022 0.653978 0.120947 O\n0.501508 0.880902 0.792864 O\n0.216014 0.023741 0.409200 O\n",
"nsites": 22,
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],
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"density_atomic": 0.08390714572470069,
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"volume_molar": 7.177148868534561,
"formula_full": "Ba1 Al3 P2 H2 O14",
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{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
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"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
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},
{
"id": "jvasp-85366",
"created_at": "2022-09-04T14:35:55.667022Z",
"updated_at": "2022-09-04T14:35:55.667057Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.133066 -0.153092 3.285873\n1.783807 5.730518 3.545344\n-0.189350 0.148647 6.966177\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.711122 0.756053 0.755619 K\n0.288912 0.243954 0.244342 K\n-0.000001 -0.000005 -0.000003 Fe\n0.499978 0.500020 0.500018 Cu\n0.090671 0.823484 0.822994 C\n0.909324 0.176508 0.177009 C\n0.219651 0.778602 0.154496 C\n0.780499 0.845327 0.221166 C\n0.780353 0.221393 0.845499 C\n0.219500 0.154672 0.778826 C\n0.629446 0.355544 0.765708 N\n0.854010 0.285540 0.286380 N\n0.370329 0.234573 0.644808 N\n0.629663 0.765437 0.355197 N\n0.145993 0.714442 0.713631 N\n0.370555 0.644473 0.234298 N\n",
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],
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