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{
"id": "jvasp-52189",
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"structure_string": "Ca4 Si2 B4 O14\n1.0\n7.150898 0.000000 0.000000\n-0.000000 7.150898 -0.000000\n0.000000 0.000000 4.824959\nCa Si B O\n4 2 4 14\ndirect\n0.339697 0.160303 0.510237 Ca\n0.839697 0.339697 0.489763 Ca\n0.160303 0.660304 0.489763 Ca\n0.660304 0.839697 0.510237 Ca\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.632756 0.132755 0.038693 B\n0.132755 0.367245 0.961307 B\n0.867245 0.632756 0.961307 B\n0.367245 0.867245 0.038693 B\n0.921290 0.823152 0.811740 O\n0.421289 0.676849 0.188260 O\n0.855870 0.644131 0.248466 O\n0.676849 0.578711 0.811740 O\n0.000000 0.500000 0.841483 O\n0.323152 0.421289 0.811740 O\n0.823152 0.078711 0.188260 O\n0.578711 0.323152 0.188260 O\n0.078711 0.176849 0.811740 O\n0.644131 0.144131 0.751535 O\n0.355869 0.855870 0.751535 O\n0.500000 0.000000 0.158517 O\n0.144131 0.355869 0.248466 O\n0.176849 0.921290 0.188260 O\n",
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{
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"structure_string": "Te6 Mo1 W3 Se2\n1.0\n3.504612 0.000000 0.000000\n-1.752306 3.035075 0.000004\n0.000000 0.000048 37.775121\nTe Mo W Se\n6 1 3 2\ndirect\n0.333315 0.666632 0.331621 Te\n0.666658 0.333316 0.043588 Te\n0.666642 0.333285 0.424870 Te\n0.666691 0.333382 0.140728 Te\n0.666656 0.333312 0.522471 Te\n0.333349 0.666701 0.234005 Te\n0.333341 0.666682 0.092114 Mo\n0.333314 0.666631 0.473674 W\n0.666667 0.333334 0.282814 W\n0.666678 0.333357 0.654309 W\n0.333336 0.666673 0.697211 Se\n0.333351 0.666705 0.611341 Se\n",
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{
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"created_at": "2022-09-04T14:36:56.646708Z",
"updated_at": "2022-09-04T14:36:56.646732Z",
"structure_string": "Tb2 Yb4 Pr2 S12\n1.0\n0.000000 10.874604 -0.015145\n4.106837 0.000000 0.000000\n0.000000 -2.888869 -11.043965\nTb Yb Pr S\n2 4 2 12\ndirect\n0.170399 0.750001 0.030771 Tb\n0.829601 0.250000 0.969228 Tb\n0.947754 0.750001 0.350948 Yb\n0.052246 0.250000 0.649051 Yb\n0.671506 0.750001 0.584900 Yb\n0.328493 0.250000 0.415099 Yb\n0.528555 0.750001 0.182240 Pr\n0.471445 0.250000 0.817759 Pr\n0.597423 0.250000 0.384717 S\n0.402576 0.750001 0.615282 S\n0.271826 0.750001 0.727586 S\n0.728173 0.250000 0.272413 S\n0.301364 0.750001 0.260433 S\n0.628294 0.750001 0.967239 S\n0.950423 0.750001 0.106327 S\n0.049576 0.250000 0.893672 S\n0.900687 0.750001 0.571041 S\n0.371705 0.250000 0.032760 S\n0.698636 0.250000 0.739566 S\n0.099312 0.250000 0.428958 S\n",
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{
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"created_at": "2022-09-04T14:36:56.565735Z",
"updated_at": "2022-09-04T14:36:56.565756Z",
"structure_string": "Li4 Cr4 Sn4 O16\n1.0\n6.052721 -0.000000 0.000000\n-0.000000 6.052721 0.000000\n-0.000000 0.000000 8.458378\nLi Cr Sn O\n4 4 4 16\ndirect\n0.000000 0.235150 0.000000 Li\n0.000000 0.764850 0.500000 Li\n0.235150 0.000000 0.250000 Li\n0.764850 0.000000 0.750000 Li\n0.243789 0.500000 0.250000 Cr\n0.500000 0.243789 0.000000 Cr\n0.500000 0.756211 0.500000 Cr\n0.756211 0.500000 0.750000 Cr\n0.748883 0.748883 0.125000 Sn\n0.748883 0.251117 0.375000 Sn\n0.251117 0.748883 0.875000 Sn\n0.251117 0.251117 0.625000 Sn\n0.737141 0.974407 0.498944 O\n0.737141 0.025593 0.001056 O\n0.736640 0.479350 0.984776 O\n0.736640 0.520650 0.515224 O\n0.520650 0.736640 0.734776 O\n0.520650 0.263360 0.765224 O\n0.479350 0.736640 0.265224 O\n0.025593 0.737141 0.248944 O\n0.263360 0.520650 0.484776 O\n0.263360 0.479350 0.015224 O\n0.262859 0.974407 0.501056 O\n0.262859 0.025593 0.998944 O\n0.974407 0.262859 0.748944 O\n0.025593 0.262859 0.251056 O\n0.479350 0.263360 0.234776 O\n0.974407 0.737141 0.751056 O\n",
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"density_atomic": 0.09035862853428178,
"volume": 309.8763278525956,
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"formula_full": "Li4 Cr4 Sn4 O16",
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},
{
"id": "jvasp-44060",
"created_at": "2022-09-04T14:36:48.273594Z",
"updated_at": "2022-09-04T14:36:48.273621Z",
"structure_string": "Li2 Fe3 W1 O8\n1.0\n5.672472 -0.094554 -0.066859\n2.754350 4.959781 -0.066859\n2.754350 1.590225 4.698413\nLi Fe W O\n2 3 1 8\ndirect\n0.124477 0.124477 0.124477 Li\n0.875523 0.875525 0.875522 Li\n0.000000 0.500001 0.500000 Fe\n0.500000 0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.500001 0.499999 W\n0.264909 0.264910 0.264909 O\n0.256637 0.256638 0.726876 O\n0.256637 0.726877 0.256637 O\n0.726876 0.256638 0.256637 O\n0.273123 0.743364 0.743362 O\n0.743363 0.273125 0.743362 O\n0.743363 0.743364 0.273123 O\n0.735090 0.735092 0.735090 O\n",
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"elements": [
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"formula_full": "Li2 Fe3 W1 O8",
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"spacegroup": 166
},
{
"id": "jvasp-28520",
"created_at": "2022-09-04T14:36:49.983376Z",
"updated_at": "2022-09-04T14:36:49.983400Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n3.235852 0.000001 0.000000\n-1.617925 2.799706 0.120304\n0.000003 1.061023 19.196226\nMo W Se S\n1 2 2 4\ndirect\n0.444721 0.889440 0.013255 Mo\n0.223297 0.446596 0.676824 W\n0.665289 0.330579 0.350884 W\n0.808037 0.616073 -0.075897 Se\n0.748057 0.496112 0.102424 Se\n0.304524 0.609044 0.432447 S\n0.584069 0.168140 0.595249 S\n0.529212 0.058424 0.758367 S\n0.359396 0.718791 0.269288 S\n",
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"elements": [
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],
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"density": 7.176459375031349,
"density_atomic": 0.051875011572173856,
"volume": 173.49393720092522,
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"formula_full": "Mo1 W2 Se2 S4",
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},
{
"id": "jvasp-100664",
"created_at": "2022-09-04T14:36:39.932862Z",
"updated_at": "2022-09-04T14:36:39.932884Z",
"structure_string": "Ce1 Mn1 Si2 Pd1\n1.0\n3.838101 0.007328 -4.298434\n-0.553146 3.798039 -4.298434\n-0.006326 -0.007328 5.762597\nCe Mn Si Pd\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.749999 0.250000 0.500001 Mn\n0.625024 0.625026 1.000000 Si\n0.374973 0.374974 0.000000 Si\n0.249999 0.750000 0.500000 Pd\n",
"nsites": 5,
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"density_atomic": 0.0596766803295827,
"volume": 83.78482134706509,
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"formula_full": "Ce1 Mn1 Si2 Pd1",
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},
{
"id": "jvasp-21401",
"created_at": "2022-09-04T14:36:49.985034Z",
"updated_at": "2022-09-04T14:36:49.985055Z",
"structure_string": "Na2 Sr6 Ir2 O12\n1.0\n6.795530 -0.001795 -0.096391\n-0.097743 6.794827 -0.096391\n-0.001769 -0.001795 6.796213\nNa Sr Ir O\n2 6 2 12\ndirect\n0.750000 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.891388 0.608613 0.250000 Sr\n0.250000 0.891389 0.608612 Sr\n0.608612 0.250001 0.891388 Sr\n0.108612 0.391389 0.750000 Sr\n0.750000 0.108613 0.391388 Sr\n0.391388 0.750001 0.108612 Sr\n0.500000 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.944692 0.280619 0.078053 O\n0.780618 0.444693 0.578053 O\n0.421947 0.219383 0.555308 O\n0.555309 0.421948 0.219382 O\n0.219382 0.555309 0.421947 O\n0.719382 0.921948 0.055309 O\n0.055309 0.719383 0.921947 O\n0.921947 0.055310 0.719382 O\n0.578053 0.780619 0.444692 O\n0.444692 0.578054 0.780618 O\n0.078053 0.944692 0.280618 O\n0.280618 0.078054 0.944691 O\n",
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],
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"volume": 313.80785826955724,
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"formula_full": "Na2 Sr6 Ir2 O12",
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{
"id": "jvasp-105477",
"created_at": "2022-09-04T14:36:56.557734Z",
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"structure_string": "In1 Ga1 Cu1 O4\n1.0\n3.359633 0.023887 7.911246\n1.629520 2.938090 7.911246\n0.040235 0.023887 8.594959\nIn Ga Cu O\n1 1 1 4\ndirect\n-0.000045 -0.000045 -0.000045 In\n0.212012 0.212012 0.212012 Ga\n0.785430 0.785432 0.785430 Cu\n0.874468 0.874470 0.874468 O\n0.133266 0.133266 0.133266 O\n0.706087 0.706089 0.706087 O\n0.288781 0.288782 0.288781 O\n",
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{
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"created_at": "2022-09-04T14:36:56.551243Z",
"updated_at": "2022-09-04T14:36:56.551262Z",
"structure_string": "K2 Ti1 Cu1 F6\n1.0\n5.109136 -0.000000 2.949761\n1.703045 4.816940 2.949761\n-0.000000 -0.000000 5.899522\nK Ti Cu F\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500000 0.499999 Cu\n0.761895 0.238105 0.238105 F\n0.238106 0.238105 0.761894 F\n0.238106 0.761895 0.761894 F\n0.238106 0.761895 0.238105 F\n0.761895 0.238105 0.761894 F\n0.761896 0.761895 0.238104 F\n",
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},
{
"id": "jvasp-101955",
"created_at": "2022-09-04T14:36:48.896460Z",
"updated_at": "2022-09-04T14:36:48.896481Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.591659 -0.032549 0.377704\n0.023593 4.216852 0.204187\n-0.125085 0.030368 10.377131\nCd H C O\n1 8 6 4\ndirect\n0.639252 0.717956 0.204048 Cd\n0.357538 0.513872 0.505744 H\n0.885219 0.550366 0.549809 H\n0.357847 0.970363 0.613406 H\n0.398099 0.463909 0.748716 H\n0.505331 0.983774 0.880280 H\n0.059459 0.842633 0.868961 H\n0.872869 0.982216 0.648662 H\n0.915716 0.436026 0.786194 H\n0.073517 0.165439 0.011036 C\n0.216963 0.062604 0.877449 C\n0.165556 0.294103 0.762676 C\n0.000006 0.263764 0.394684 C\n0.101084 0.373915 0.523688 C\n0.124228 0.130577 0.636254 C\n0.158931 0.978496 0.107847 O\n0.783855 0.031998 0.388802 O\n0.116012 0.446410 0.293802 O\n0.850140 0.393413 0.023458 O\n",
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],
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"volume": 157.3528053046459,
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"formula_full": "Cd1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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{
"id": "jvasp-103965",
"created_at": "2022-09-04T14:37:02.859090Z",
"updated_at": "2022-09-04T14:37:02.859105Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.787436 0.011864 0.565973\n1.679253 4.749259 0.982085\n-0.001351 -0.186876 7.829217\nCd H C O\n1 6 5 4\ndirect\n0.843454 0.324149 0.222967 Cd\n0.728624 0.528040 0.628666 H\n0.095856 0.557992 0.724015 H\n0.424842 0.052380 0.587966 H\n0.125534 0.085738 0.861514 H\n0.785075 0.092036 0.683164 H\n0.363664 0.716068 0.891490 H\n0.105206 0.691361 0.452141 C\n0.886184 0.669959 0.630016 C\n0.625470 0.951084 0.685524 C\n0.401644 0.921392 0.865100 C\n0.578143 0.959494 0.015202 C\n0.260936 0.459317 0.384491 O\n0.143463 0.921634 0.384292 O\n0.486320 0.215988 0.049565 O\n0.811869 0.757074 0.097927 O\n",
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"formula_full": "Cd1 H6 C5 O4",
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}
]
}