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{
"id": "jvasp-105345",
"created_at": "2022-09-04T14:37:14.274951Z",
"updated_at": "2022-09-04T14:37:14.274985Z",
"structure_string": "Y1 Zn1 Cu1 P2\n1.0\n3.977615 -0.000000 0.000000\n-1.988807 3.444716 0.000000\n-0.000000 -0.000000 6.546022\nY Zn Cu P\n1 1 1 2\ndirect\n0.333333 0.666667 0.984473 Y\n0.000000 0.000000 0.374932 Zn\n0.666666 0.333334 0.643887 Cu\n0.666666 0.333334 0.252078 P\n0.000000 0.000000 0.744629 P\n",
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{
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"structure_string": "Sm1 Zn1 Cu1 As2\n1.0\n4.164456 0.000000 0.000000\n-2.082228 3.606525 0.000000\n0.000000 0.000000 6.807666\nSm Zn Cu As\n1 1 1 2\ndirect\n0.333333 0.666666 0.983828 Sm\n0.000000 0.000000 0.371912 Zn\n0.666667 0.333333 0.649420 Cu\n0.666667 0.333333 0.254205 As\n0.000000 0.000000 0.740637 As\n",
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{
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"structure_string": "Rb2 S2 O4 F2\n1.0\n0.000000 4.812394 -0.079858\n5.835008 0.000000 0.000000\n0.000000 -2.112173 -6.675416\nRb S O F\n2 2 4 2\ndirect\n0.840307 0.750000 0.718126 Rb\n0.159693 0.250000 0.281875 Rb\n0.600988 0.750000 0.176525 S\n0.399012 0.250000 0.823476 S\n0.669326 0.541329 0.298926 O\n0.330674 0.041329 0.701075 O\n0.330674 0.458671 0.701075 O\n0.669326 0.958672 0.298926 O\n0.802418 0.250000 0.869947 F\n0.197582 0.750000 0.130054 F\n",
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"volume": 188.4322812914138,
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{
"id": "jvasp-26408",
"created_at": "2022-09-04T14:37:40.735780Z",
"updated_at": "2022-09-04T14:37:40.735800Z",
"structure_string": "Sr2 Bi2 I2 O4\n1.0\n0.000000 5.925234 0.000001\n5.817488 0.000000 0.000000\n0.000000 -2.962543 -6.769170\nSr Bi I O\n2 2 2 4\ndirect\n0.594047 0.750000 0.188095 Sr\n0.405953 0.250000 0.811905 Sr\n0.924552 0.750000 0.849105 Bi\n0.075448 0.250000 0.150895 Bi\n0.255031 0.750000 0.510062 I\n0.744969 0.250000 0.489938 I\n0.233281 0.499999 0.000001 O\n0.233281 0.000001 0.000001 O\n0.766719 -0.000001 -0.000001 O\n0.766719 0.500001 -0.000001 O\n",
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"elements": [
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"density_atomic": 0.042857181735935834,
"volume": 233.33312166009694,
"volume_molar": 14.051649026073088,
"formula_full": "Sr2 Bi2 I2 O4",
"formula_reduced": "SrBiIO2",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-50933",
"created_at": "2022-09-04T14:37:30.151404Z",
"updated_at": "2022-09-04T14:37:30.151429Z",
"structure_string": "Li4 H8 Br4 O4\n1.0\n4.033544 3.958209 0.000000\n-4.033544 3.958209 0.000000\n0.000000 0.000000 7.846255\nLi H Br O\n4 8 4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.307098 0.307098 0.250000 Li\n0.692902 0.692902 0.750000 Li\n0.789093 0.596213 0.436523 H\n0.403787 0.210907 0.936523 H\n0.403787 0.210907 0.563476 H\n0.789093 0.596213 0.063476 H\n0.596213 0.789093 0.436523 H\n0.596213 0.789093 0.063476 H\n0.210907 0.403787 0.936523 H\n0.210907 0.403787 0.563476 H\n0.270337 0.782539 0.250000 Br\n0.217462 0.729663 0.750000 Br\n0.782539 0.270337 0.250000 Br\n0.729663 0.217462 0.750000 Br\n0.742080 0.742080 0.497555 O\n0.257921 0.257921 -0.002444 O\n0.257921 0.257921 0.502444 O\n0.742080 0.742080 0.002444 O\n",
"nsites": 20,
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"elements": [
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{
"id": "jvasp-101144",
"created_at": "2022-09-04T14:36:51.149738Z",
"updated_at": "2022-09-04T14:36:51.149764Z",
"structure_string": "Na1 Li1 Mn1 S2\n1.0\n3.761231 0.000000 0.000000\n-1.880616 3.257321 0.000000\n-0.000000 -0.000000 6.631902\nNa Li Mn S\n1 1 1 2\ndirect\n0.666666 0.333333 0.983732 Na\n0.000000 0.000000 0.639081 Li\n0.333332 0.666666 0.372197 Mn\n0.000000 0.000000 0.283998 S\n0.333332 0.666666 0.720990 S\n",
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"volume": 81.25099089070666,
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"formula_full": "Na1 Li1 Mn1 S2",
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"spacegroup": 156
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{
"id": "jvasp-12132",
"created_at": "2022-09-04T14:37:04.979469Z",
"updated_at": "2022-09-04T14:37:04.979495Z",
"structure_string": "Mn4 Sb4 Se8 Br4\n1.0\n3.985118 -0.000000 0.000000\n-0.000000 9.939904 0.000000\n0.000000 0.000000 12.891269\nMn Sb Se Br\n4 4 8 4\ndirect\n0.750000 0.493849 0.762879 Mn\n0.750000 0.993849 0.737121 Mn\n0.250000 0.006151 0.262879 Mn\n0.250000 0.506150 0.237121 Mn\n0.250000 0.810182 0.964222 Sb\n0.750000 0.689817 0.464222 Sb\n0.250000 0.310182 0.535778 Sb\n0.750000 0.189818 0.035778 Sb\n0.750000 0.444791 0.381322 Se\n0.250000 0.055209 0.881322 Se\n0.250000 0.749018 0.322197 Se\n0.750000 0.944791 0.118678 Se\n0.750000 0.250981 0.677803 Se\n0.750000 0.750981 0.822197 Se\n0.250000 0.555208 0.618678 Se\n0.250000 0.249019 0.177803 Se\n0.250000 0.931470 0.610655 Br\n0.250000 0.431470 0.889345 Br\n0.750000 0.068530 0.389345 Br\n0.750000 0.568530 0.110655 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Mn-Sb-Se",
"density": 5.391848420955235,
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"volume": 510.64495582943454,
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"formula_full": "Mn4 Sb4 Se8 Br4",
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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",
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"formula_full": "Ce1 Mn1 Si2 Pd1",
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{
"id": "jvasp-104636",
"created_at": "2022-09-04T14:36:52.607337Z",
"updated_at": "2022-09-04T14:36:52.607363Z",
"structure_string": "Er2 P2 Ru4 C2\n1.0\n5.857118 -0.008613 0.000000\n-4.654732 3.555190 0.000000\n-0.000000 -0.000000 7.034520\nEr P Ru C\n2 2 4 2\ndirect\n0.542728 0.457273 0.250000 Er\n0.457273 0.542728 0.750000 Er\n0.267732 0.732268 0.250000 P\n0.732269 0.267732 0.750000 P\n0.835398 0.164604 0.052463 Ru\n0.164603 0.835397 0.947537 Ru\n0.164603 0.835397 0.552463 Ru\n0.835398 0.164604 0.447537 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Er2 P2 Ru4 C2",
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{
"id": "jvasp-106473",
"created_at": "2022-09-04T14:36:52.663398Z",
"updated_at": "2022-09-04T14:36:52.663423Z",
"structure_string": "K2 Li2 Sn2 O4\n1.0\n5.656887 -0.019755 3.912280\n4.672638 3.188608 3.912280\n-0.211811 -0.064979 9.726802\nK Li Sn O\n2 2 2 4\ndirect\n0.487193 0.487191 0.716108 K\n0.512809 0.512807 0.283892 K\n0.239200 0.239199 0.423181 Li\n0.760802 0.760800 0.576818 Li\n0.188660 0.188659 0.850592 Sn\n0.811342 0.811340 0.149408 Sn\n0.833316 0.833314 0.342371 O\n0.186144 0.186143 0.269178 O\n0.813858 0.813855 0.730822 O\n0.166686 0.166685 0.657628 O\n",
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"formula_full": "K2 Li2 Sn2 O4",
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{
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"created_at": "2022-09-04T14:36:56.458797Z",
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"structure_string": "Dy2 Si2 Os4 C2\n1.0\n5.913976 -0.003850 0.000000\n-4.648241 3.656362 0.000000\n0.000000 0.000000 7.125788\nDy Si Os C\n2 2 4 2\ndirect\n0.547632 0.452368 0.250000 Dy\n0.452369 0.547631 0.750000 Dy\n0.269191 0.730809 0.250000 Si\n0.730810 0.269191 0.750000 Si\n0.835122 0.164879 0.057263 Os\n0.164879 0.835121 0.942737 Os\n0.164879 0.835121 0.557263 Os\n0.835122 0.164879 0.442737 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:36:58.529703Z",
"updated_at": "2022-09-04T14:36:58.529725Z",
"structure_string": "La1 Zn1 Ag1 As2\n1.0\n4.369068 0.000000 0.000000\n-2.184534 3.783724 0.000000\n-0.000000 -0.000000 7.010265\nLa Zn Ag As\n1 1 1 2\ndirect\n0.333334 0.666666 0.987299 La\n0.000000 0.000000 0.376288 Zn\n0.666667 0.333333 0.638575 Ag\n0.666667 0.333333 0.247931 As\n0.000000 0.000000 0.749908 As\n",
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