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{
"id": "jvasp-42694",
"created_at": "2022-09-04T14:37:09.103385Z",
"updated_at": "2022-09-04T14:37:09.103405Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.708685 0.000000 0.000000\n0.000000 6.062744 0.000000\n0.000000 0.000000 10.043310\nLi Cr Si O\n4 4 4 16\ndirect\n0.022474 0.006534 0.216246 Li\n0.477527 0.006534 0.716246 Li\n0.522474 0.506534 0.283754 Li\n0.977527 0.506534 0.783754 Li\n-0.000000 0.256527 0.499999 Cr\n0.500000 0.256527 -0.000001 Cr\n0.500000 0.756527 0.000001 Cr\n0.000000 0.756527 0.500001 Cr\n0.921835 0.006528 0.907669 Si\n0.578166 0.006528 0.407669 Si\n0.421835 0.506528 0.592331 Si\n0.078166 0.506528 0.092331 Si\n0.778407 0.232443 0.848820 O\n0.770978 0.506527 0.582395 O\n0.729023 0.506527 0.082395 O\n0.721595 0.232443 0.348820 O\n0.721595 0.780609 0.348823 O\n0.750569 0.006529 0.558380 O\n0.249432 0.506529 0.441620 O\n0.221595 0.280610 0.151177 O\n0.278406 0.732442 0.651180 O\n0.270978 0.006527 0.917605 O\n0.229023 0.006527 0.417605 O\n0.221594 0.732442 0.151180 O\n0.778406 0.780609 0.848823 O\n0.250568 0.506529 0.941620 O\n0.278406 0.280610 0.651177 O\n0.749433 0.006529 0.058380 O\n",
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{
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],
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"density_atomic": 0.04453866852003581,
"volume": 157.1667998303774,
"volume_molar": 13.52115130538967,
"formula_full": "In1 Cu1 Ge1 S4",
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"spacegroup": 82
},
{
"id": "jvasp-50487",
"created_at": "2022-09-04T14:36:47.943661Z",
"updated_at": "2022-09-04T14:36:47.943682Z",
"structure_string": "Li2 Te2 H2 O8\n1.0\n0.000000 4.577285 -0.504510\n6.065982 0.000000 0.000000\n0.000000 -0.378444 -4.967174\nLi Te H O\n2 2 2 8\ndirect\n0.539994 0.250001 0.472612 Li\n0.539994 0.749999 0.472612 Li\n0.001240 0.500000 0.991797 Te\n0.001238 0.000000 0.991798 Te\n0.069127 0.000000 0.515257 H\n0.069134 0.500000 0.515266 H\n0.232828 0.000000 0.649404 O\n0.232840 0.500000 0.649409 O\n0.246351 0.250001 0.118762 O\n0.246351 0.749998 0.118762 O\n0.777508 0.750002 0.835124 O\n0.777508 0.249997 0.835124 O\n0.787147 0.000000 0.317934 O\n0.787153 0.500000 0.317935 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.76511137403373,
"density_atomic": 0.10066483743089429,
"volume": 139.07537485083512,
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"formula_full": "Li2 Te2 H2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 6
},
{
"id": "jvasp-11129",
"created_at": "2022-09-04T14:36:49.042566Z",
"updated_at": "2022-09-04T14:36:49.042599Z",
"structure_string": "K2 Pr2 Si2 Se8\n1.0\n0.000000 6.818563 0.001438\n6.997282 0.000000 0.000000\n0.000000 -2.753278 -8.476168\nK Pr Si Se\n2 2 2 8\ndirect\n0.766531 0.294274 0.065510 K\n0.233469 0.794274 0.934490 K\n0.729412 0.302787 0.552285 Pr\n0.270588 0.802787 0.447716 Pr\n0.714370 0.773456 0.312932 Si\n0.285630 0.273456 0.687068 Si\n0.527396 0.033359 0.737083 Se\n0.089219 0.271487 0.850337 Se\n0.910780 0.771487 0.149663 Se\n0.487548 0.542654 0.723367 Se\n0.512451 0.042654 0.276633 Se\n0.091533 0.229972 0.428020 Se\n0.908466 0.729972 0.571981 Se\n0.472603 0.533359 0.262918 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.302902676732136,
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"volume": 404.38220722487614,
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"formula_full": "K2 Pr2 Si2 Se8",
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{
"id": "jvasp-119264",
"created_at": "2022-09-04T14:38:28.818328Z",
"updated_at": "2022-09-04T14:38:28.818356Z",
"structure_string": "Sr2 Y2 Co2 O8\n1.0\n3.584498 0.004411 -1.059301\n-0.636030 7.139522 -2.122864\n-0.008174 -0.004901 6.566946\nSr Y Co O\n2 2 2 8\ndirect\n0.643359 0.321681 0.286725 Sr\n0.643379 0.821677 0.286717 Sr\n0.363333 0.681613 0.726505 Y\n0.363180 0.181607 0.726512 Y\n0.007168 0.003586 0.014326 Co\n0.007151 0.503583 0.014313 Co\n0.840723 0.420404 0.681483 O\n0.840758 0.920382 0.681487 O\n0.174129 0.587056 0.348230 O\n0.174103 0.087060 0.348245 O\n0.485677 0.492824 0.971358 O\n0.485690 0.992836 0.971378 O\n0.985753 0.742847 0.971375 O\n0.985609 0.242841 0.971356 O\n",
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"volume": 167.9747559677156,
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"spacegroup": 107
},
{
"id": "jvasp-42698",
"created_at": "2022-09-04T14:37:15.625402Z",
"updated_at": "2022-09-04T14:37:15.625425Z",
"structure_string": "Li2 V2 P2 O8\n1.0\n4.662748 -0.000000 -0.000000\n-2.331374 1.346020 8.133496\n2.331374 -4.038058 -0.000000\nLi V P O\n2 2 2 8\ndirect\n0.002234 0.006701 0.002234 Li\n0.573270 0.719810 0.573270 Li\n0.122687 0.368061 0.122687 V\n0.452818 0.358453 0.452818 V\n0.709323 0.127971 0.709324 P\n0.866180 0.598541 0.866181 P\n0.163044 0.530047 0.535759 O\n0.039744 0.196466 0.744259 O\n0.412462 0.196466 0.039745 O\n0.647995 0.943983 0.647995 O\n0.831246 0.530047 0.163044 O\n0.535758 0.530047 0.831245 O\n0.744259 0.196466 0.412462 O\n0.927510 0.782530 0.927511 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.3148490364814482,
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"volume": 153.1410972495463,
"volume_molar": 6.587408884125835,
"formula_full": "Li2 V2 P2 O8",
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{
"id": "jvasp-104993",
"created_at": "2022-09-04T14:37:01.458436Z",
"updated_at": "2022-09-04T14:37:01.458455Z",
"structure_string": "Li1 Co1 Cu1 O4\n1.0\n2.782849 0.000000 0.000000\n-0.000000 4.668552 2.427793\n-0.000000 0.328788 5.682959\nLi Co Cu O\n1 1 1 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.000000 0.764814 0.727867 O\n0.500000 0.228445 0.671779 O\n0.000000 0.235186 0.272133 O\n0.500000 0.771555 0.328221 O\n",
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],
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"formula_full": "Li1 Co1 Cu1 O4",
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"spacegroup": 10
},
{
"id": "jvasp-86029",
"created_at": "2022-09-04T14:38:11.988557Z",
"updated_at": "2022-09-04T14:38:11.988580Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528233 0.017025 -0.000000\n-2.348746 5.004502 0.000000\n-0.000000 0.000000 7.130291\nNa Ca V O\n2 2 2 8\ndirect\n0.499999 0.499999 0.000000 Na\n0.499999 0.499999 0.500000 Na\n0.819206 0.180792 0.250000 Ca\n0.180792 0.819207 0.750000 Ca\n0.144891 0.855108 0.250000 V\n0.855107 0.144891 0.750000 V\n0.258839 0.199850 0.250000 O\n0.252518 0.747481 0.053675 O\n0.800149 0.741160 0.250000 O\n0.747480 0.252518 0.553675 O\n0.199849 0.258839 0.750000 O\n0.252518 0.747481 0.446325 O\n0.747480 0.252518 0.946325 O\n0.741159 0.800149 0.750000 O\n",
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"elements": [
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],
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"density_atomic": 0.07086737009875123,
"volume": 197.5521312628292,
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"formula_full": "Na2 Ca2 V2 O8",
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{
"id": "jvasp-100026",
"created_at": "2022-09-04T14:36:35.434064Z",
"updated_at": "2022-09-04T14:36:35.434084Z",
"structure_string": "Ca1 La1 Ga1 O4\n1.0\n3.689781 0.033145 -5.703715\n-0.293961 3.678202 -5.703715\n-0.030327 -0.033145 6.793079\nCa La Ga O\n1 1 1 4\ndirect\n0.641818 0.641817 -0.000002 Ca\n0.356565 0.356565 -0.000001 La\n0.012203 0.012203 -0.000000 Ga\n0.997331 0.497330 0.499998 O\n0.497331 0.997331 0.499998 O\n0.825179 0.825178 -0.000003 O\n0.169568 0.169567 -0.000001 O\n",
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],
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"density_atomic": 0.07702753835942497,
"volume": 90.87658971180781,
"volume_molar": 7.818165929046779,
"formula_full": "Ca1 La1 Ga1 O4",
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"spacegroup": 107
},
{
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"created_at": "2022-09-04T14:37:02.406151Z",
"updated_at": "2022-09-04T14:37:02.406171Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.717460 -0.000000 0.000000\n0.000000 6.045039 0.000000\n0.000000 0.000000 9.962495\nLi Cu P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.037013 0.750000 0.282176 Cu\n0.462987 0.750000 0.782175 Cu\n0.962987 0.250000 0.717824 Cu\n0.537013 0.250000 0.217824 Cu\n0.079230 0.250000 0.405363 P\n0.420770 0.250000 0.905363 P\n0.920770 0.750000 0.594636 P\n0.579230 0.750000 0.094637 P\n0.301934 0.250000 0.051747 O\n0.698066 0.750000 0.948253 O\n0.246936 0.750000 0.598678 O\n0.718682 0.954548 0.164403 O\n0.753065 0.250000 0.401321 O\n0.253064 0.750000 0.098679 O\n0.218682 0.045452 0.335597 O\n0.218682 0.454548 0.335597 O\n0.781318 0.545452 0.664403 O\n0.281318 0.045452 0.835597 O\n0.781318 0.954548 0.664403 O\n0.718682 0.545452 0.164403 O\n0.198066 0.250000 0.551747 O\n0.746936 0.250000 0.901321 O\n0.281318 0.454548 0.835597 O\n0.801934 0.750000 0.448253 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09855588937696103,
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"formula_full": "Li4 Cu4 P4 O16",
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{
"id": "jvasp-111900",
"created_at": "2022-09-04T14:38:27.965203Z",
"updated_at": "2022-09-04T14:38:27.965224Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215069 0.000000 0.000000\n-0.000000 6.405606 0.000000\n0.000000 0.000000 10.845082\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491560 0.250000 0.219143 Mn\n0.991560 0.750001 0.280857 Mn\n0.508441 0.750001 0.780857 Mn\n0.008440 0.250000 0.719143 Mn\n0.555965 0.250000 0.896130 As\n0.055965 0.750001 0.603869 As\n0.444035 0.750001 0.103869 As\n0.944035 0.250000 0.396130 As\n0.328923 0.750001 0.954110 O\n0.828923 0.250000 0.545889 O\n0.271690 0.250000 0.389447 O\n0.771690 0.750001 0.110553 O\n0.728310 0.750001 0.610553 O\n0.228310 0.250000 0.889447 O\n0.794774 0.458845 0.322579 O\n0.794774 0.041155 0.322579 O\n0.205226 0.958845 0.677421 O\n0.705226 0.041155 0.822579 O\n0.205226 0.541156 0.677421 O\n0.705226 0.458845 0.822579 O\n0.171077 0.750001 0.454110 O\n0.294774 0.958845 0.177421 O\n0.294774 0.541156 0.177421 O\n0.671077 0.250000 0.045890 O\n",
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"elements": [
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],
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"density": 3.9756616300014778,
"density_atomic": 0.0772867259733231,
"volume": 362.28730933258447,
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"formula_full": "Na4 Mn4 As4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-29333",
"created_at": "2022-09-04T14:36:36.008700Z",
"updated_at": "2022-09-04T14:36:36.008725Z",
"structure_string": "Tl4 Cu4 P4 O16\n1.0\n4.852992 -0.037372 -0.176983\n-0.183557 4.849663 -0.176983\n0.021164 0.021811 17.945638\nTl Cu P O\n4 4 4 16\ndirect\n0.187185 0.786233 0.063033 Tl\n0.213765 0.812813 0.436967 Tl\n0.812813 0.213766 0.936967 Tl\n0.786233 0.187186 0.563033 Tl\n0.166759 0.328849 0.249235 Cu\n0.671150 0.833241 0.250765 Cu\n0.833240 0.671151 0.750765 Cu\n0.328848 0.166759 0.749235 Cu\n0.306067 0.642022 0.644439 P\n0.357976 0.693931 0.855561 P\n0.693931 0.357978 0.355561 P\n0.642022 0.306068 0.144439 P\n0.753607 0.048666 0.342474 O\n0.951334 0.246392 0.157526 O\n0.616484 0.584560 0.659554 O\n0.415439 0.383514 0.840447 O\n0.383514 0.415440 0.340447 O\n0.584559 0.616485 0.159554 O\n0.782612 0.460740 0.434045 O\n0.862876 0.524486 0.295196 O\n0.217386 0.539260 0.565956 O\n0.460738 0.782613 0.934045 O\n0.137122 0.475514 0.704804 O\n0.524484 0.862876 0.795196 O\n0.048664 0.753607 0.842474 O\n0.475514 0.137123 0.204804 O\n0.539260 0.217387 0.065956 O\n0.246391 0.951334 0.657526 O\n",
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"elements": [
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],
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"volume": 422.2719752905417,
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"formula_full": "Tl4 Cu4 P4 O16",
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"spacegroup": 15
}
]
}