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{
"id": "jvasp-36548",
"created_at": "2022-09-04T14:37:27.849793Z",
"updated_at": "2022-09-04T14:37:27.849815Z",
"structure_string": "Cr6 N8\n1.0\n-0.000000 4.805240 3.397819\n4.805240 0.000000 -3.397819\n-4.805240 -0.000000 -3.397819\nCr N\n6 8\ndirect\n0.125000 0.250000 0.875000 Cr\n0.375000 0.750000 0.625000 Cr\n0.250000 0.125000 0.375000 Cr\n0.750000 0.375000 0.125000 Cr\n0.875000 0.625000 0.750000 Cr\n0.625000 0.875000 0.250000 Cr\n0.438224 0.938224 0.438224 N\n0.000000 0.561777 0.500000 N\n0.500000 0.500000 0.061776 N\n0.061776 -0.000000 -0.000000 N\n0.000000 0.061777 0.500000 N\n0.938224 0.438224 0.938224 N\n0.500000 0.500000 0.561776 N\n0.561776 -0.000000 -0.000000 N\n",
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{
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"structure_string": "Ba16 Zn8 B16 O48\n1.0\n8.781782 0.000000 0.000000\n0.000000 10.270129 0.000000\n0.000000 0.000000 15.023030\nBa Zn B O\n16 8 16 48\ndirect\n0.131411 0.626872 0.385775 Ba\n0.325709 0.890402 0.619200 Ba\n0.868589 0.626872 0.885775 Ba\n0.686767 0.915306 0.402572 Ba\n0.313233 0.915306 0.902572 Ba\n0.325709 0.390402 0.880800 Ba\n0.313233 0.415306 0.597428 Ba\n0.674291 0.390402 0.380800 Ba\n0.210389 0.176689 0.385834 Ba\n0.674291 0.890402 0.119200 Ba\n0.868589 0.126872 0.614225 Ba\n0.686767 0.415306 0.097428 Ba\n0.789611 0.176689 0.885834 Ba\n0.210389 0.676689 0.114166 Ba\n0.131411 0.126872 0.114225 Ba\n0.789611 0.676689 0.614166 Ba\n0.504714 0.149715 0.209846 Zn\n0.495286 0.649715 0.790154 Zn\n0.495286 0.149715 0.709846 Zn\n0.989229 0.402874 0.726303 Zn\n0.989229 0.902874 0.773697 Zn\n0.010771 0.902874 0.273697 Zn\n0.504714 0.649715 0.290154 Zn\n0.010771 0.402874 0.226303 Zn\n0.009187 0.919075 0.486008 B\n0.655011 0.412002 0.734053 B\n0.344989 0.912002 0.265947 B\n0.839066 0.658290 0.248436 B\n0.440453 0.671379 0.488594 B\n0.009187 0.419075 0.013992 B\n0.440453 0.171379 0.011406 B\n0.990813 0.419075 0.513992 B\n0.344989 0.412002 0.234053 B\n0.160933 0.658290 0.748436 B\n0.160933 0.158290 0.751564 B\n0.559546 0.671379 0.988594 B\n0.990813 0.919075 0.986008 B\n0.839066 0.158290 0.251564 B\n0.559546 0.171379 0.511406 B\n0.655011 0.912002 0.765947 B\n0.698294 0.660763 0.033092 O\n0.705409 0.725867 0.266776 O\n0.874942 0.504139 0.492801 O\n0.006477 0.862034 0.901484 O\n0.341701 0.277296 0.230552 O\n0.789616 0.980412 0.754150 O\n0.548111 0.259485 0.982516 O\n0.030740 0.727230 0.725946 O\n0.874942 0.004139 0.007199 O\n0.993522 0.862034 0.401484 O\n0.843263 0.023773 0.245411 O\n0.210384 0.480412 0.245850 O\n0.705409 0.225867 0.233224 O\n0.125057 0.504139 0.992801 O\n0.156737 0.523773 0.754589 O\n0.843263 0.523773 0.254589 O\n0.294591 0.725867 0.766776 O\n0.156737 0.023773 0.745411 O\n0.969260 0.227230 0.274054 O\n0.105567 0.391034 0.454062 O\n0.548111 0.759485 0.517484 O\n0.894433 0.891034 0.545938 O\n0.894433 0.391034 0.954062 O\n0.993522 0.362034 0.098516 O\n0.464455 0.090110 0.085500 O\n0.658298 0.777296 0.769448 O\n0.341701 0.777296 0.269448 O\n0.479653 0.981754 0.274140 O\n0.969260 0.727230 0.225946 O\n0.294591 0.225867 0.733224 O\n0.535544 0.590110 0.914500 O\n0.789616 0.480412 0.745850 O\n0.520347 0.981754 0.774139 O\n0.698294 0.160763 0.466908 O\n0.105567 0.891034 0.045938 O\n0.479653 0.481754 0.225860 O\n0.125057 0.004139 0.507199 O\n0.464455 0.590110 0.414500 O\n0.535544 0.090110 0.585500 O\n0.301706 0.160763 0.966908 O\n0.030740 0.227230 0.774054 O\n0.520347 0.481754 0.725860 O\n0.451889 0.259485 0.482516 O\n0.451889 0.759485 0.017484 O\n0.301706 0.660763 0.533092 O\n0.006477 0.362034 0.598516 O\n0.210384 0.980412 0.254150 O\n0.658298 0.277296 0.730552 O\n",
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],
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"formula_full": "Ba16 Zn8 B16 O48",
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{
"id": "jvasp-35067",
"created_at": "2022-09-04T14:37:38.737722Z",
"updated_at": "2022-09-04T14:37:38.737749Z",
"structure_string": "K2 Mg2 Bi2\n1.0\n4.899594 0.000000 0.000000\n0.000000 4.899594 0.000000\n-0.000000 0.000000 8.397315\nK Mg Bi\n2 2 2\ndirect\n0.500000 0.000000 0.351160 K\n0.000000 0.500000 0.648839 K\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.790787 Bi\n0.000000 0.500000 0.209212 Bi\n",
"nsites": 6,
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"elements": [
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"volume_molar": 20.233000162646693,
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},
{
"id": "jvasp-32146",
"created_at": "2022-09-04T14:36:17.853255Z",
"updated_at": "2022-09-04T14:36:17.853271Z",
"structure_string": "Sn8 S2 F12\n1.0\n8.611571 0.001367 -0.000001\n-4.307006 6.233856 0.000000\n-0.000001 -0.000001 8.558667\nSn S F\n8 2 12\ndirect\n0.318008 0.636701 0.867875 Sn\n0.681992 0.363300 0.367873 Sn\n0.647456 0.840555 0.333663 Sn\n0.193473 0.840637 0.333376 Sn\n0.154878 0.309583 0.426541 Sn\n0.352543 0.159446 0.833662 Sn\n0.806527 0.159364 0.833375 Sn\n0.845122 0.690417 0.926541 Sn\n0.339149 0.678356 0.564584 S\n0.660851 0.321645 0.064583 S\n0.504335 0.506904 0.822718 F\n0.998051 0.493133 0.322135 F\n0.385919 0.771182 0.212237 F\n0.495665 0.493097 0.322716 F\n0.855836 0.710786 0.398945 F\n0.729230 0.812477 0.094589 F\n0.270770 0.187525 0.594590 F\n0.144165 0.289214 0.898943 F\n0.083442 0.812097 0.094244 F\n0.614081 0.228820 0.712236 F\n0.916558 0.187905 0.594244 F\n0.001950 0.506869 0.822135 F\n",
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"density_atomic": 0.04787731322460541,
"volume": 459.50782360722826,
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"formula_full": "Sn8 S2 F12",
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{
"id": "jvasp-34813",
"created_at": "2022-09-04T14:37:11.890048Z",
"updated_at": "2022-09-04T14:37:11.890064Z",
"structure_string": "Li2 Mn4 O8\n1.0\n4.971963 -0.000000 2.870565\n1.657321 4.687612 2.870565\n-0.000000 -0.000000 5.741129\nLi Mn O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.874999 0.875000 0.874999 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000001 Mn\n0.262316 0.262317 0.713049 O\n0.737683 0.737683 0.737683 O\n0.737683 0.737683 0.286950 O\n0.262316 0.713049 0.262316 O\n0.262316 0.262317 0.262316 O\n0.286951 0.737683 0.737683 O\n0.737683 0.286951 0.737683 O\n0.713049 0.262317 0.262316 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.487825412956823,
"density_atomic": 0.10462878567404885,
"volume": 133.80638903345726,
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"formula_full": "Li2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-116494",
"created_at": "2022-09-04T14:38:43.381205Z",
"updated_at": "2022-09-04T14:38:43.381225Z",
"structure_string": "Mn4 B16\n1.0\n5.344391 0.000000 0.000000\n-0.000000 4.955090 2.305210\n-0.000000 0.014579 5.493928\nMn B\n4 16\ndirect\n0.999776 0.729482 0.276348 Mn\n0.499776 0.270518 0.223653 Mn\n0.000224 0.270518 0.723653 Mn\n0.500224 0.729482 0.776348 Mn\n0.631287 0.162227 0.658254 B\n0.131287 0.837774 0.841746 B\n0.368433 0.329862 0.826323 B\n0.868433 0.670139 0.673678 B\n0.631567 0.670139 0.173678 B\n0.131567 0.329861 0.326323 B\n0.314485 0.636042 0.138004 B\n0.685514 0.363958 0.861997 B\n0.868713 0.162226 0.158254 B\n0.185514 0.636043 0.638004 B\n0.320290 0.130759 0.627501 B\n0.820290 0.869241 0.872499 B\n0.679710 0.869241 0.372499 B\n0.179710 0.130759 0.127501 B\n0.814485 0.363958 0.361996 B\n0.368713 0.837774 0.341746 B\n",
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{
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"created_at": "2022-09-04T14:38:28.403905Z",
"updated_at": "2022-09-04T14:38:28.403934Z",
"structure_string": "Li4 P4 W2 O16\n1.0\n4.874778 0.000000 0.000000\n0.000000 5.827609 0.002001\n0.000000 -0.003926 10.097851\nLi P W O\n4 4 2 16\ndirect\n0.684495 0.730749 0.556267 Li\n0.315506 0.730750 0.056267 Li\n0.272279 0.730705 0.734560 Li\n0.727722 0.730705 0.234560 Li\n0.392332 0.230777 0.580222 P\n0.607668 0.230777 0.080222 P\n0.827522 0.730772 0.910842 P\n0.172479 0.730773 0.410842 P\n0.184802 0.230770 0.268171 W\n0.815198 0.230769 0.768171 W\n0.924358 0.730793 0.053223 O\n0.075642 0.730792 0.553223 O\n0.479578 0.730770 0.391913 O\n0.520423 0.730770 0.891913 O\n0.029381 0.523184 0.332208 O\n0.970620 0.523183 0.832208 O\n0.451420 0.436302 0.149523 O\n0.558370 0.230792 0.930768 O\n0.913666 0.230773 0.110608 O\n0.086335 0.230773 0.610608 O\n0.441630 0.230792 0.430768 O\n0.970588 0.938351 0.832200 O\n0.451377 0.025261 0.149492 O\n0.548623 0.025260 0.649492 O\n0.548581 0.436302 0.649523 O\n0.029412 0.938351 0.332200 O\n",
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],
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"density_atomic": 0.0906356563389982,
"volume": 286.8628203314821,
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"formula_full": "Li4 P4 W2 O16",
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"formula_anonymous": "AB2C2D8",
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{
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"created_at": "2022-09-04T14:37:27.394443Z",
"updated_at": "2022-09-04T14:37:27.394462Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.039295 0.263822 -0.271285\n-0.741973 7.409896 -1.083654\n-2.260007 -1.618437 7.667699\nMg Mn O\n4 4 8\ndirect\n0.562170 0.948350 0.800625 Mg\n0.429736 0.072867 0.168102 Mg\n0.185514 0.321335 0.923925 Mg\n0.806422 0.699872 0.044808 Mg\n0.680541 0.825301 0.418951 Mn\n-0.061308 0.573736 0.677094 Mn\n0.053262 0.447470 0.291634 Mn\n0.311357 0.195907 0.549772 Mn\n0.675913 0.315305 0.414290 O\n0.421090 0.573468 0.159482 O\n0.570865 0.447736 0.809247 O\n0.316004 0.705902 0.554440 O\n0.044675 0.947118 0.283075 O\n0.188569 0.828393 0.926982 O\n-0.052786 0.074089 0.685653 O\n-0.196642 0.192812 0.041741 O\n",
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"density": 4.4881317961417775,
"density_atomic": 0.09718703042056796,
"volume": 164.63102052569636,
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"formula_full": "Mg4 Mn4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-112437",
"created_at": "2022-09-04T14:38:41.244906Z",
"updated_at": "2022-09-04T14:38:41.244923Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.243717 0.019892 0.000008\n-2.309402 4.707838 -0.000010\n-0.000024 0.000020 10.125854\nLi Mn Sn O\n4 4 2 12\ndirect\n0.102411 0.602410 0.750000 Li\n0.397592 0.897590 0.250000 Li\n0.602410 0.102408 0.750000 Li\n0.897590 0.397590 0.250001 Li\n0.337506 0.662498 -0.000001 Mn\n0.837503 0.162494 0.500000 Mn\n0.162497 0.837505 0.499999 Mn\n0.662495 0.337504 0.000002 Mn\n-0.000002 -0.000002 0.000001 Sn\n0.500003 0.500000 0.500000 Sn\n0.560050 0.196015 0.386328 O\n0.303986 0.939950 0.886328 O\n0.439952 0.803984 0.613672 O\n0.196016 0.560049 0.386327 O\n0.939953 0.303985 0.886327 O\n0.158834 0.158833 0.592397 O\n0.841167 0.841166 0.407603 O\n0.658835 0.658835 0.907603 O\n0.341168 0.341167 0.092398 O\n0.803985 0.439949 0.613673 O\n0.060050 0.696016 0.113673 O\n0.696017 0.060051 0.113672 O\n",
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"formula_full": "Li4 Mn4 Sn2 O12",
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{
"id": "jvasp-112820",
"created_at": "2022-09-04T14:38:43.979731Z",
"updated_at": "2022-09-04T14:38:43.979757Z",
"structure_string": "Li6 V3 Co3 O12\n1.0\n4.892416 0.035664 1.660262\n-0.406626 5.604402 1.105085\n-0.012381 -0.051433 7.580128\nLi V Co O\n6 3 3 12\ndirect\n0.011063 0.515637 -0.006156 Li\n0.004017 0.334172 0.661269 Li\n0.005508 -0.001124 -0.000043 Li\n0.989466 0.653058 0.340087 Li\n-0.005629 0.163711 0.332890 Li\n0.998757 0.833211 0.671615 Li\n0.508098 0.284543 -0.001379 V\n0.494535 0.882406 0.330470 V\n0.496656 0.097593 0.665283 V\n0.500448 0.429280 0.319282 Co\n0.499818 0.559061 0.676607 Co\n0.498787 0.742412 0.013205 Co\n0.755744 0.535243 0.840330 O\n0.276070 0.973399 0.170800 O\n0.242259 0.450233 0.159363 O\n0.277738 0.115140 0.497273 O\n0.252452 0.634604 0.492733 O\n0.254809 0.276916 0.845103 O\n0.281759 0.808257 0.819048 O\n0.761454 0.719106 0.170013 O\n0.718548 0.192821 0.165609 O\n0.741649 0.358183 0.503807 O\n0.717939 0.883108 0.496029 O\n0.718059 0.059022 0.836756 O\n",
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"formula_full": "Li6 V3 Co3 O12",
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"spacegroup": 1
},
{
"id": "jvasp-42327",
"created_at": "2022-09-04T14:35:57.779960Z",
"updated_at": "2022-09-04T14:35:57.779975Z",
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"elements": [
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],
"chemical_system": "F-Fe-O",
"density": 4.488791817909855,
"density_atomic": 0.08854039438336167,
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"formula_full": "Fe8 O6 F10",
"formula_reduced": "Fe4O3F5",
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{
"id": "jvasp-90668",
"created_at": "2022-09-04T14:35:46.184865Z",
"updated_at": "2022-09-04T14:35:46.184891Z",
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"formula_full": "Zn1 Cu2 Sn1 S4",
"formula_reduced": "ZnCu2SnS4",
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]
}