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{
"id": "jvasp-85469",
"created_at": "2022-09-04T14:36:01.116079Z",
"updated_at": "2022-09-04T14:36:01.116105Z",
"structure_string": "In1 Cu6 Cl1 O8\n1.0\n5.631977 -0.000086 3.251426\n1.877254 5.309842 3.251404\n-0.000144 -0.000126 6.503101\nIn Cu Cl O\n1 6 1 8\ndirect\n0.500000 0.500000 0.499999 In\n0.500000 0.000000 0.499999 Cu\n0.500001 0.500000 1.000000 Cu\n0.000000 0.499999 0.500000 Cu\n1.000000 0.499999 0.000002 Cu\n0.000001 0.999999 0.499999 Cu\n0.500001 -0.000002 0.000001 Cu\n0.999999 -0.000001 0.000001 Cl\n0.642804 0.071593 0.642804 O\n0.071588 0.642805 0.642807 O\n0.642807 0.642803 0.071589 O\n0.928413 0.357193 0.357193 O\n0.642796 0.642797 0.642799 O\n0.357205 0.357201 0.357202 O\n0.357196 0.928406 0.357197 O\n0.357195 0.357195 0.928411 O\n",
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{
"id": "jvasp-95416",
"created_at": "2022-09-04T14:36:00.378651Z",
"updated_at": "2022-09-04T14:36:00.378683Z",
"structure_string": "Se8 Br8\n1.0\n4.855045 0.106619 0.000000\n-0.738408 7.388688 0.000000\n0.000000 0.000000 14.091743\nSe Br\n8 8\ndirect\n0.100704 0.381355 0.136444 Se\n0.399295 0.618646 0.636444 Se\n0.899295 0.618646 0.863556 Se\n0.600704 0.381355 0.363556 Se\n0.828392 0.206222 0.038018 Se\n0.671606 0.793779 0.538018 Se\n0.171606 0.793779 0.961981 Se\n0.328393 0.206222 0.461982 Se\n0.863670 0.663523 0.145527 Br\n0.636328 0.336478 0.645527 Br\n0.136329 0.336478 0.854473 Br\n0.363670 0.663523 0.354473 Br\n0.493124 0.042985 0.147149 Br\n0.006875 0.957016 0.647149 Br\n0.506875 0.957016 0.852851 Br\n0.993123 0.042985 0.352851 Br\n",
"nsites": 16,
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"elements": [
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],
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"volume": 506.6142402828404,
"volume_molar": 19.068139162523295,
"formula_full": "Se8 Br8",
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"spacegroup": 14
},
{
"id": "jvasp-85467",
"created_at": "2022-09-04T14:35:52.190362Z",
"updated_at": "2022-09-04T14:35:52.190388Z",
"structure_string": "Fe8 S8\n1.0\n6.596916 0.000000 -0.000000\n-3.298458 5.713097 0.000000\n-0.000000 0.000000 5.194518\nFe S\n8 8\ndirect\n0.523350 0.476650 0.014595 Fe\n0.953301 0.476650 0.014595 Fe\n0.000000 0.000000 0.449639 Fe\n0.476650 0.523350 0.514596 Fe\n0.523350 0.046700 0.014595 Fe\n0.000000 0.000000 0.949639 Fe\n0.046700 0.523350 0.514596 Fe\n0.476650 0.953301 0.514596 Fe\n0.167068 0.334136 0.230188 S\n0.167068 0.832932 0.230188 S\n0.832932 0.665864 0.730188 S\n0.665864 0.832932 0.230188 S\n0.666667 0.333333 0.291012 S\n0.334136 0.167068 0.730188 S\n0.832933 0.167068 0.730188 S\n0.333333 0.666667 0.791012 S\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08172636354135054,
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},
{
"id": "jvasp-43184",
"created_at": "2022-09-04T14:36:58.531698Z",
"updated_at": "2022-09-04T14:36:58.531726Z",
"structure_string": "Li6 Fe2 O2 F6\n1.0\n-2.922712 0.011436 -0.007288\n1.427157 4.905855 -0.033081\n-0.039383 -1.850009 -9.911652\nLi Fe O F\n6 2 2 6\ndirect\n0.756327 0.507918 0.131914 Li\n0.498201 0.001483 0.249991 Li\n0.498132 0.001386 0.749966 Li\n0.989026 -0.002302 0.496339 Li\n0.240043 0.495010 0.368078 Li\n0.007330 0.005157 0.003631 Li\n0.718534 0.487463 0.646454 Fe\n0.277815 0.515354 0.853522 Fe\n0.904770 0.776689 0.821003 O\n0.091553 0.226121 0.678971 O\n0.871493 0.749139 0.311387 F\n0.610945 0.244330 0.428161 F\n0.633930 0.268349 0.951498 F\n0.124931 0.253809 0.188610 F\n0.385463 0.758602 0.071829 F\n0.362437 0.734529 0.548495 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
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"density_atomic": 0.11229982752797828,
"volume": 142.47573083773236,
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"formula_full": "Li6 Fe2 O2 F6",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 2
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{
"id": "jvasp-13799",
"created_at": "2022-09-04T14:36:42.542762Z",
"updated_at": "2022-09-04T14:36:42.542783Z",
"structure_string": "Ca2 Th2 Br12\n1.0\n4.220677 0.000000 0.000000\n0.000000 9.111813 0.000000\n0.000000 0.000000 12.162426\nCa Th Br\n2 2 12\ndirect\n0.500000 0.750000 0.732994 Ca\n0.500000 0.250000 0.267006 Ca\n0.000000 0.750000 0.256078 Th\n0.000000 0.250000 0.743923 Th\n0.000000 0.750000 0.566780 Br\n0.500000 0.566719 0.363319 Br\n0.500000 0.750000 0.086202 Br\n0.500000 0.250000 0.913798 Br\n0.000000 0.556464 0.848047 Br\n0.000000 0.250000 0.433221 Br\n0.000000 0.443536 0.151953 Br\n0.500000 0.066719 0.636681 Br\n0.000000 0.056464 0.151953 Br\n0.000000 0.943535 0.848047 Br\n0.500000 0.933281 0.363319 Br\n0.500000 0.433281 0.636681 Br\n",
"nsites": 16,
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"elements": [
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"Th",
"Br"
],
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"density": 5.3361017399258746,
"density_atomic": 0.03420683208676287,
"volume": 467.7428169734424,
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"formula_full": "Ca2 Th2 Br12",
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"formula_anonymous": "ABC6",
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"spacegroup": 51
},
{
"id": "jvasp-103814",
"created_at": "2022-09-04T14:36:52.971144Z",
"updated_at": "2022-09-04T14:36:52.971175Z",
"structure_string": "H6 C4 S2 N2 O2\n1.0\n4.167958 0.067750 0.135451\n1.943747 6.206531 0.178332\n-0.101585 -0.242082 6.816741\nH C S N O\n6 4 2 2 2\ndirect\n0.895900 0.967169 0.157218 H\n0.895902 0.467169 0.657214 H\n0.657599 0.869176 0.332894 H\n0.657601 0.369179 0.832893 H\n0.171987 0.777864 0.537813 H\n0.171994 0.277865 0.037810 H\n0.915717 0.852149 0.276744 C\n0.915719 0.352151 0.776743 C\n0.080203 0.124435 0.699983 C\n0.080203 0.624434 0.199982 C\n0.364186 0.933689 0.817170 S\n0.364186 0.433688 0.317168 S\n0.138099 0.890562 0.427996 N\n0.138102 0.390566 0.927992 N\n0.960141 0.098782 0.523448 O\n0.960141 0.598783 0.023447 O\n",
"nsites": 16,
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"formula_full": "H6 C4 S2 N2 O2",
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},
{
"id": "jvasp-103825",
"created_at": "2022-09-04T14:36:58.616752Z",
"updated_at": "2022-09-04T14:36:58.616775Z",
"structure_string": "H4 C9 S1 O2\n1.0\n4.181660 -0.006909 -0.920637\n-1.791710 5.590003 0.043901\n-0.147304 0.032955 7.542342\nH C S O\n4 9 1 2\ndirect\n0.556412 0.859814 0.757585 H\n0.694151 0.126355 0.430093 H\n0.077575 0.098211 0.726831 H\n0.146946 0.891816 0.467960 H\n0.578824 0.485397 0.938888 C\n0.653837 0.556348 0.269238 C\n0.092994 0.271441 0.669665 C\n0.875447 0.287909 0.503809 C\n0.337145 0.477878 0.761143 C\n0.887015 0.513588 0.435060 C\n0.363275 0.701527 0.685439 C\n0.135088 0.719769 0.526676 C\n0.473340 0.378764 0.107527 C\n0.196677 0.122475 0.116359 S\n0.594359 0.750183 0.250446 O\n0.881288 0.596294 0.960568 O\n",
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"formula_full": "H4 C9 S1 O2",
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{
"id": "jvasp-101784",
"created_at": "2022-09-04T14:36:58.111489Z",
"updated_at": "2022-09-04T14:36:58.111514Z",
"structure_string": "H8 C4 O4\n1.0\n3.582262 0.000000 0.000000\n0.000000 4.630542 0.000000\n0.000000 0.000000 7.272223\nH C O\n8 4 4\ndirect\n0.008985 0.640978 0.207603 H\n0.313078 0.422642 0.065597 H\n0.508985 0.859021 0.792396 H\n0.813078 0.077358 0.934403 H\n0.491015 0.359021 0.707603 H\n0.186922 0.577357 0.565596 H\n0.991014 0.140979 0.292396 H\n0.686921 0.922642 0.434403 H\n0.339227 0.371928 0.576575 C\n0.839227 0.128072 0.423424 C\n0.160773 0.628072 0.076575 C\n0.660772 0.871927 0.923424 C\n0.091732 0.132169 0.575071 O\n0.591732 0.367831 0.424928 O\n0.408268 0.867831 0.075072 O\n0.908268 0.632169 0.924928 O\n",
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{
"id": "jvasp-54720",
"created_at": "2022-09-04T14:36:57.855418Z",
"updated_at": "2022-09-04T14:36:57.855437Z",
"structure_string": "Ga4 H4 O8\n1.0\n4.496189 3.364691 0.000000\n0.000000 3.364691 4.625671\n4.496189 0.000000 4.625671\nGa H O\n4 4 8\ndirect\n0.097364 0.095643 0.596726 Ga\n0.710267 0.596726 0.095643 Ga\n0.904357 0.902636 0.289733 Ga\n0.403274 0.289733 0.902636 Ga\n0.550266 0.009214 0.642638 H\n0.357362 0.702117 0.449735 H\n-0.009214 0.449734 0.702117 H\n0.297883 0.642638 0.009214 H\n0.027262 0.836438 -0.008875 O\n0.645175 -0.008876 0.836439 O\n0.008875 0.354825 0.972738 O\n0.163561 0.972738 0.354825 O\n0.527025 0.021949 0.490085 O\n0.509915 0.539058 0.472976 O\n-0.021949 0.472975 0.539058 O\n0.460942 0.490085 0.021949 O\n",
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{
"id": "jvasp-9513",
"created_at": "2022-09-04T14:36:43.632109Z",
"updated_at": "2022-09-04T14:36:43.632118Z",
"structure_string": "V2 Zn2 Si2 O10\n1.0\n5.190193 0.016341 -0.115733\n-1.135383 5.347220 0.005815\n-1.923446 -2.439134 6.413692\nV Zn Si O\n2 2 2 10\ndirect\n0.500132 0.998408 0.500839 V\n0.500129 -0.001591 0.000839 V\n0.218947 0.328990 0.723798 Zn\n0.781325 0.667844 0.277933 Zn\n0.815413 0.648500 0.761268 Si\n0.184849 0.348313 0.240422 Si\n0.573896 0.648278 0.870467 O\n0.744305 0.775315 0.575965 O\n0.426355 0.348564 0.131205 O\n0.255952 0.221487 0.425720 O\n0.166539 0.655764 0.335969 O\n0.868322 0.186631 0.060541 O\n0.833724 0.341048 0.665744 O\n0.131935 0.810197 0.941150 O\n0.604560 0.958384 0.269036 O\n0.395684 0.038455 0.732656 O\n",
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{
"id": "jvasp-11375",
"created_at": "2022-09-04T14:36:53.675955Z",
"updated_at": "2022-09-04T14:36:53.675967Z",
"structure_string": "K4 Nb2 Ag2 S8\n1.0\n5.723374 0.000000 1.494472\n2.861686 6.558092 0.747236\n0.022888 -0.000000 11.618976\nK Nb Ag S\n4 2 2 8\ndirect\n0.193586 0.250000 0.612828 K\n0.806414 0.750000 0.387172 K\n0.556414 0.250000 0.887172 K\n0.443586 0.750000 0.112828 K\n0.375000 0.250000 0.250000 Nb\n0.625000 0.750000 0.750000 Nb\n0.875000 0.250000 0.250000 Ag\n0.125001 0.750000 0.750000 Ag\n0.886673 0.538501 0.869333 S\n0.794507 0.961499 0.630668 S\n0.574826 0.538501 0.630668 S\n0.243995 0.961499 0.869333 S\n0.113327 0.461499 0.130667 S\n0.756006 0.038501 0.130667 S\n0.425174 0.461499 0.369333 S\n0.205493 0.038501 0.369333 S\n",
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"volume": 435.88712398477514,
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{
"id": "jvasp-9789",
"created_at": "2022-09-04T14:36:46.189291Z",
"updated_at": "2022-09-04T14:36:46.189325Z",
"structure_string": "Na4 Zn2 Ge2 O8\n1.0\n0.000000 5.377056 0.001544\n5.633292 0.000000 0.000000\n0.000000 -5.363630 -7.192734\nNa Zn Ge O\n4 2 2 8\ndirect\n0.511222 0.821263 0.003321 Na\n0.258556 0.320524 0.748163 Na\n0.511222 0.178737 0.503320 Na\n0.258556 0.679476 0.248163 Na\n0.997170 0.185699 0.998098 Zn\n0.997170 0.814300 0.498098 Zn\n0.745563 0.683744 0.750630 Ge\n0.745563 0.316256 0.250630 Ge\n0.390903 0.295526 0.226300 O\n0.390903 0.704474 0.726300 O\n0.676855 0.795545 0.542981 O\n0.676855 0.204454 0.042982 O\n0.037964 0.844604 0.955375 O\n0.855770 0.622126 0.275131 O\n0.855770 0.377873 0.775131 O\n0.037964 0.155396 0.455375 O\n",
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]
}