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{
"id": "jvasp-43187",
"created_at": "2022-09-04T14:37:43.189288Z",
"updated_at": "2022-09-04T14:37:43.189310Z",
"structure_string": "Li2 V2 Fe2 O8\n1.0\n5.715281 -0.000000 -0.000000\n2.857641 4.894214 -0.157878\n2.857641 1.482556 4.666935\nLi V Fe O\n2 2 2 8\ndirect\n0.129570 0.120430 0.120430 Li\n0.870429 0.879570 0.879570 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.499999 0.000000 0.500001 Fe\n0.500000 0.500000 -0.000000 Fe\n0.273377 0.255404 0.255404 O\n0.252339 0.273041 0.722281 O\n0.252340 0.722280 0.273040 O\n0.715814 0.255404 0.255404 O\n0.284185 0.744596 0.744597 O\n0.747660 0.726959 0.277720 O\n0.747659 0.277721 0.726960 O\n0.726622 0.744596 0.744597 O\n",
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{
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"structure_string": "Rb1 Mo1 Cl2\n1.0\n3.508230 0.000000 0.000000\n0.000000 3.508230 0.000000\n0.000000 0.000000 7.605959\nRb Mo Cl\n1 1 2\ndirect\n0.500000 0.500000 0.593161 Rb\n0.000000 0.000000 0.001101 Mo\n0.000000 0.000000 0.339830 Cl\n0.500000 0.500000 0.075907 Cl\n",
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{
"id": "jvasp-113577",
"created_at": "2022-09-04T14:38:47.733906Z",
"updated_at": "2022-09-04T14:38:47.733926Z",
"structure_string": "Cd1 N1 O2\n1.0\n4.009676 0.000000 0.000000\n0.000000 4.009676 0.000000\n0.000000 0.000000 3.655678\nCd N O\n1 1 2\ndirect\n0.500000 0.500000 0.649185 Cd\n0.000000 0.000000 0.939025 N\n0.000000 0.000000 0.272368 O\n0.500000 0.500000 0.149423 O\n",
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"formula_full": "Cd1 N1 O2",
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"spacegroup": 99
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{
"id": "jvasp-51720",
"created_at": "2022-09-04T14:38:13.040720Z",
"updated_at": "2022-09-04T14:38:13.040745Z",
"structure_string": "Ba4 H4 Br4 O4\n1.0\n4.402759 -0.000000 0.000000\n-0.000000 7.598955 0.000000\n0.000000 0.000000 10.390086\nBa H Br O\n4 4 4 4\ndirect\n0.750000 0.303114 0.405164 Ba\n0.750000 0.803115 0.094836 Ba\n0.250000 0.696886 0.594836 Ba\n0.250000 0.196886 0.905165 Ba\n0.750000 0.245472 0.098028 H\n0.750000 0.745472 0.401973 H\n0.250000 0.754529 0.901973 H\n0.250000 0.254529 0.598028 H\n0.250000 0.467089 0.175995 Br\n0.250000 0.967090 0.324006 Br\n0.750000 0.532911 0.824006 Br\n0.750000 0.032911 0.675995 Br\n0.750000 0.142074 0.042183 O\n0.750000 0.642074 0.457817 O\n0.250000 0.857927 0.957817 O\n0.250000 0.357926 0.542183 O\n",
"nsites": 16,
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"elements": [
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"Br",
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],
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"density": 4.475784231853023,
"density_atomic": 0.046027994674009455,
"volume": 347.614535747626,
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"formula_full": "Ba4 H4 Br4 O4",
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"formula_anonymous": "ABCD",
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"spacegroup": 62
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{
"id": "jvasp-47817",
"created_at": "2022-09-04T14:36:43.498584Z",
"updated_at": "2022-09-04T14:36:43.498609Z",
"structure_string": "Li1 Mn2 Ni1 O6\n1.0\n-2.895155 0.035723 -0.019118\n-0.081738 -5.772909 0.074078\n1.427886 1.550664 6.014917\nLi Mn Ni O\n1 2 1 6\ndirect\n0.500000 0.000001 0.500000 Li\n0.169928 0.820027 0.838492 Mn\n0.830073 0.179974 0.161508 Mn\n0.500000 0.500001 0.500000 Ni\n0.983669 0.259577 0.469990 O\n0.327762 0.952565 0.155240 O\n0.016332 0.740424 0.530011 O\n0.342141 0.400276 0.186368 O\n0.672239 0.047436 0.844760 O\n0.657860 0.599726 0.813632 O\n",
"nsites": 10,
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"elements": [
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"formula_full": "Li1 Mn2 Ni1 O6",
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{
"id": "jvasp-64455",
"created_at": "2022-09-04T14:37:51.494456Z",
"updated_at": "2022-09-04T14:37:51.494472Z",
"structure_string": "Ba4 Ti1 Ga1\n1.0\n-0.000000 4.982729 4.982729\n4.982729 -0.000000 4.982729\n4.982729 4.982729 -0.000000\nBa Ti Ga\n4 1 1\ndirect\n0.126030 0.624657 0.624657 Ba\n0.624657 0.624657 0.624657 Ba\n0.624657 0.126030 0.624657 Ba\n0.624657 0.624657 0.126030 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ga\n",
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"spacegroup": 216
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{
"id": "jvasp-20894",
"created_at": "2022-09-04T14:38:29.028358Z",
"updated_at": "2022-09-04T14:38:29.028395Z",
"structure_string": "Ce4 Mg4 Si8\n1.0\n4.170242 -0.000000 -0.479741\n-0.055189 4.169877 -0.479741\n0.051418 0.052103 18.812190\nCe Mg Si\n4 4 8\ndirect\n0.703124 0.953125 0.906249 Ce\n0.453125 0.203125 0.406249 Ce\n0.296875 0.046875 0.093751 Ce\n0.546875 0.796875 0.593751 Ce\n0.624906 0.374905 0.749811 Mg\n0.375094 0.625095 0.250189 Mg\n0.125094 0.875094 0.750189 Mg\n0.874905 0.124906 0.249811 Mg\n0.076911 0.326911 0.653821 Si\n0.173089 0.423088 0.846179 Si\n0.826911 0.576911 0.153821 Si\n0.923088 0.673089 0.346179 Si\n0.014312 0.264312 0.528623 Si\n0.764311 0.514312 0.028623 Si\n0.985688 0.735688 0.471377 Si\n0.235688 0.485688 0.971377 Si\n",
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"volume": 327.34110364805895,
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"formula_full": "Ce4 Mg4 Si8",
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{
"id": "jvasp-114520",
"created_at": "2022-09-04T14:38:42.224003Z",
"updated_at": "2022-09-04T14:38:42.224026Z",
"structure_string": "Y1 B1 O2\n1.0\n3.371366 0.000000 0.000000\n0.000000 3.371366 0.000000\n0.000000 0.000000 4.299077\nY B O\n1 1 2\ndirect\n0.500000 0.500000 0.441545 Y\n0.000000 0.000000 0.966467 B\n0.000000 0.000000 0.649111 O\n0.500000 0.500000 0.952878 O\n",
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],
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"formula_full": "Y1 B1 O2",
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},
{
"id": "jvasp-115835",
"created_at": "2022-09-04T14:38:40.062762Z",
"updated_at": "2022-09-04T14:38:40.062782Z",
"structure_string": "Li1 Cd1 O1\n1.0\n4.128948 -0.000000 0.000000\n-2.064474 3.575774 -0.000000\n-0.000000 -0.000000 3.400928\nLi Cd O\n1 1 1\ndirect\n0.333334 0.666666 0.000000 Li\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.000000 O\n",
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"volume": 50.21192984314934,
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"formula_full": "Li1 Cd1 O1",
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{
"id": "jvasp-45210",
"created_at": "2022-09-04T14:36:45.757163Z",
"updated_at": "2022-09-04T14:36:45.757184Z",
"structure_string": "Nb2 V6 O16\n1.0\n5.845560 0.010322 -0.000307\n-2.913842 5.046921 0.000615\n0.001089 -0.001887 9.389132\nNb V O\n2 6 16\ndirect\n0.374094 0.687042 0.490223 Nb\n0.625906 0.312947 0.990223 Nb\n0.138260 0.809122 0.220155 V\n0.138267 0.329132 0.220090 V\n0.652122 0.826090 0.202037 V\n0.347878 0.173968 0.702038 V\n0.861740 0.670859 0.720154 V\n0.861733 0.190865 0.720089 V\n0.819243 0.656388 0.098692 O\n0.684867 0.342430 0.608692 O\n0.529998 0.044014 0.832492 O\n0.530010 0.486027 0.832526 O\n0.685533 0.842755 0.602641 O\n0.314467 0.157222 0.102641 O\n0.470002 0.514017 0.332492 O\n-0.012504 -0.006231 0.312191 O\n0.180791 0.343650 0.598675 O\n0.012504 0.006274 0.812191 O\n0.975646 0.487839 0.839444 O\n0.315133 0.657564 0.108692 O\n0.024354 0.512193 0.339445 O\n0.180757 0.837144 0.598692 O\n0.469989 0.956016 0.332526 O\n0.819209 0.162860 0.098675 O\n",
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"volume": 277.28131957655245,
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"formula_full": "Nb2 V6 O16",
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"spacegroup": 36
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{
"id": "jvasp-107773",
"created_at": "2022-09-04T14:35:47.404171Z",
"updated_at": "2022-09-04T14:35:47.404202Z",
"structure_string": "Ca3 Cd1 O4\n1.0\n3.393965 0.000000 0.000000\n0.000000 3.393965 0.000000\n-0.000000 -0.000000 9.553350\nCa Cd O\n3 1 4\ndirect\n0.499999 0.499999 0.753981 Ca\n0.000000 0.000000 0.500000 Ca\n0.499999 0.499999 0.246019 Ca\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.251076 O\n0.499999 0.499999 -0.000000 O\n0.000000 0.000000 0.748924 O\n0.499999 0.499999 0.500000 O\n",
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},
{
"id": "jvasp-112907",
"created_at": "2022-09-04T14:38:45.417487Z",
"updated_at": "2022-09-04T14:38:45.417515Z",
"structure_string": "Li6 Co4 O10\n1.0\n2.827960 -0.044710 0.015091\n-1.337120 4.663075 -0.953561\n-0.067216 -0.057807 12.371083\nLi Co O\n6 4 10\ndirect\n0.399925 0.299650 0.296638 Li\n-0.000001 0.500000 0.500000 Li\n0.600074 0.700350 0.703362 Li\n0.195457 0.891157 0.909160 Li\n0.804542 0.108843 0.090840 Li\n0.500000 0.500000 0.000000 Li\n0.699994 0.899980 0.399911 Co\n0.300005 0.100021 0.600089 Co\n0.101091 0.702268 0.195119 Co\n0.898908 0.297732 0.804881 Co\n0.847229 0.194506 0.937117 O\n0.736147 0.972117 0.254332 O\n0.335699 0.171135 0.451717 O\n0.933464 0.366711 0.650957 O\n0.531240 0.562157 0.842465 O\n0.152770 0.805495 0.062883 O\n0.066535 0.633290 0.349042 O\n0.664300 0.828865 0.548282 O\n0.263852 0.027884 0.745668 O\n0.468759 0.437844 0.157534 O\n",
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"density": 4.476408988414621,
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"volume": 162.24491321885822,
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"formula_full": "Li6 Co4 O10",
"formula_reduced": "Li3Co2O5",
"formula_anonymous": "A2B3C5",
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"spacegroup": 12
}
]
}