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{
"id": "jvasp-48228",
"created_at": "2022-09-04T14:38:11.226148Z",
"updated_at": "2022-09-04T14:38:11.226186Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n0.000000 5.553274 -0.000405\n5.553291 0.000000 0.000000\n0.000000 -0.000580 -7.817569\nLi Co Si O\n4 4 4 16\ndirect\n0.770245 0.000001 0.749999 Li\n0.229754 0.000001 0.250000 Li\n0.000000 0.229754 0.500000 Li\n0.000000 0.770246 0.000000 Li\n0.500000 0.241856 0.500000 Co\n0.758144 0.500001 0.750000 Co\n0.241855 0.500001 0.250000 Co\n0.500000 0.758147 -0.000000 Co\n0.255202 0.744801 0.624999 Si\n0.744798 0.744801 0.375000 Si\n0.255198 0.255203 0.874999 Si\n0.744801 0.255203 0.125000 Si\n0.006901 0.737376 0.739200 O\n0.993098 0.737376 0.260800 O\n0.502272 0.738812 0.753654 O\n0.497728 0.738812 0.246345 O\n0.261189 0.502274 0.003655 O\n0.738810 0.502274 -0.003655 O\n0.261189 0.497729 0.496345 O\n0.262626 0.993098 0.510800 O\n0.497727 0.261191 0.253655 O\n0.502272 0.261191 0.746345 O\n0.993096 0.262627 0.239199 O\n0.006904 0.262627 0.760801 O\n0.737374 0.006904 0.010800 O\n0.737374 0.993098 0.489199 O\n0.738810 0.497729 0.503654 O\n0.262625 0.006904 0.989200 O\n",
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"formula_full": "Li4 Co4 Si4 O16",
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{
"id": "jvasp-18388",
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"structure_string": "Nb1 H2\n1.0\n2.810921 -0.000000 1.622886\n0.936973 2.650162 1.622886\n0.000000 0.000000 3.245772\nNb H\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.749999 0.749999 0.750002 H\n0.250000 0.250000 0.250001 H\n",
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"volume": 24.179041016037313,
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{
"id": "jvasp-42937",
"created_at": "2022-09-04T14:38:11.219567Z",
"updated_at": "2022-09-04T14:38:11.219591Z",
"structure_string": "Li4 Mn4 F16\n1.0\n0.000000 5.880368 -0.016290\n4.660463 0.000000 0.000000\n0.000000 0.003886 -10.382970\nLi Mn F\n4 4 16\ndirect\n0.124160 0.464630 0.859731 Li\n0.124160 0.035369 0.359731 Li\n0.875841 -0.035369 0.640269 Li\n0.875841 0.535369 0.140269 Li\n0.366200 -0.014914 0.633114 Mn\n0.366200 0.514914 0.133114 Mn\n0.633801 0.485086 0.866886 Mn\n0.633801 0.014914 0.366886 Mn\n0.861063 0.208400 0.451223 F\n0.861063 0.291599 0.951223 F\n0.602327 0.720764 0.049707 F\n0.602327 0.779235 0.549707 F\n0.606508 0.304632 0.209033 F\n0.606509 0.195368 0.709033 F\n0.393492 0.804631 0.290967 F\n0.138938 0.708400 0.048777 F\n0.397674 0.220765 0.450293 F\n0.397674 0.279235 0.950293 F\n0.861821 0.696491 0.787055 F\n0.138938 0.791599 0.548777 F\n0.138180 0.303509 0.212944 F\n0.138180 0.196491 0.712944 F\n0.393493 0.695368 0.790967 F\n0.861821 0.803509 0.287056 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.2183444059329496,
"density_atomic": 0.08434445237793003,
"volume": 284.5474636845227,
"volume_molar": 7.139936996704933,
"formula_full": "Li4 Mn4 F16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-7630",
"created_at": "2022-09-04T14:38:11.213335Z",
"updated_at": "2022-09-04T14:38:11.213367Z",
"structure_string": "B1 As1\n1.0\n2.949501 0.000000 1.702895\n0.983167 2.780816 1.702895\n0.000000 0.000000 3.405791\nB As\n1 1\ndirect\n0.250000 0.250000 0.249999 B\n0.000000 0.000000 0.000000 As\n",
"nsites": 2,
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"elements": [
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"volume": 27.93436444292058,
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},
{
"id": "jvasp-65027",
"created_at": "2022-09-04T14:38:11.205751Z",
"updated_at": "2022-09-04T14:38:11.205775Z",
"structure_string": "Be1 Zn1 Sb4\n1.0\n-0.000000 4.404467 4.404467\n4.404467 -0.000000 4.404467\n4.404467 4.404467 -0.000000\nBe Zn Sb\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n0.125843 0.624720 0.624720 Sb\n0.624720 0.624720 0.624720 Sb\n0.624720 0.125843 0.624720 Sb\n0.624720 0.624720 0.125843 Sb\n",
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"Zn",
"Sb"
],
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"density_atomic": 0.035110836255132845,
"volume": 170.88741368621947,
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"formula_full": "Be1 Zn1 Sb4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-35157",
"created_at": "2022-09-04T14:38:11.204400Z",
"updated_at": "2022-09-04T14:38:11.204433Z",
"structure_string": "K8 N3 O1\n1.0\n6.622879 0.000000 0.000000\n-0.000000 6.622879 -0.000000\n0.000000 0.000000 6.622879\nK N O\n8 3 1\ndirect\n0.255710 0.744291 0.255710 K\n0.744291 0.255710 0.255710 K\n0.744291 0.744291 0.744291 K\n0.255710 0.255710 0.744291 K\n0.255710 0.744291 0.744291 K\n0.744291 0.255710 0.744291 K\n0.744291 0.744291 0.255710 K\n0.255710 0.255710 0.255710 K\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"N",
"O"
],
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"density": 2.1196066407811966,
"density_atomic": 0.041308629288885484,
"volume": 290.4962039790733,
"volume_molar": 14.578408588397098,
"formula_full": "K8 N3 O1",
"formula_reduced": "K8N3O",
"formula_anonymous": "AB3C8",
"energy_above_hull": 1.0669214375,
"spacegroup": 221
},
{
"id": "jvasp-9146",
"created_at": "2022-09-04T14:38:11.204073Z",
"updated_at": "2022-09-04T14:38:11.204105Z",
"structure_string": "Ca8 Ge4\n1.0\n4.829258 -0.000000 0.000000\n-0.000000 7.581280 0.000000\n0.000000 0.000000 8.990416\nCa Ge\n8 4\ndirect\n0.750000 0.345126 0.075646 Ca\n0.250000 0.654874 0.924354 Ca\n0.750000 0.845126 0.424354 Ca\n0.250000 0.154874 0.575646 Ca\n0.750000 0.480953 0.679081 Ca\n0.250000 0.519047 0.320919 Ca\n0.750000 0.980953 0.820919 Ca\n0.250000 0.019047 0.179081 Ca\n0.750000 0.747548 0.103293 Ge\n0.250000 0.252452 0.896708 Ge\n0.750000 0.247548 0.396707 Ge\n0.250000 0.752452 0.603293 Ge\n",
"nsites": 12,
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"elements": [
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"Ge"
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"density": 3.0833181653815904,
"density_atomic": 0.03645679731055067,
"volume": 329.15672481540713,
"volume_molar": 16.518567741158055,
"formula_full": "Ca8 Ge4",
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"spacegroup": 62
},
{
"id": "jvasp-44226",
"created_at": "2022-09-04T14:38:11.200326Z",
"updated_at": "2022-09-04T14:38:11.200346Z",
"structure_string": "V2 O2 F6\n1.0\n0.000000 4.921653 0.350057\n5.545491 0.000000 0.000000\n0.000000 -2.796767 -4.804546\nV O F\n2 2 6\ndirect\n0.000014 0.275468 0.058115 V\n0.000014 0.724532 0.558116 V\n0.000111 0.522200 0.771154 O\n0.000111 0.477800 0.271154 O\n-0.000140 0.000746 0.722351 F\n0.583951 0.252546 0.766224 F\n-0.000140 0.999254 0.222351 F\n0.416065 0.747722 0.682156 F\n0.583951 0.747454 0.266224 F\n0.416065 0.252277 0.182155 F\n",
"nsites": 10,
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],
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"volume": 125.70119927976246,
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"formula_full": "V2 O2 F6",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
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"spacegroup": 39
},
{
"id": "jvasp-5743",
"created_at": "2022-09-04T14:38:11.198292Z",
"updated_at": "2022-09-04T14:38:11.198319Z",
"structure_string": "Nb6 Cl16\n1.0\n3.396649 -5.883168 0.000000\n3.396649 5.883168 0.000000\n0.000000 0.000000 12.282825\nNb Cl\n6 16\ndirect\n0.527895 0.055791 0.746319 Nb\n0.944209 0.472105 0.746319 Nb\n0.527895 0.472105 0.746319 Nb\n0.472105 0.944209 0.253682 Nb\n0.472105 0.527895 0.253682 Nb\n0.055791 0.527895 0.253682 Nb\n0.167863 0.832137 0.118677 Cl\n0.832137 0.664274 0.881324 Cl\n0.832137 0.167863 0.881324 Cl\n0.335727 0.167863 0.881324 Cl\n0.835834 0.671668 0.364327 Cl\n0.328332 0.164166 0.364327 Cl\n0.835834 0.164166 0.364327 Cl\n0.671668 0.835834 0.635673 Cl\n0.164166 0.835834 0.635673 Cl\n0.664274 0.832137 0.118677 Cl\n0.666667 0.333333 0.142824 Cl\n0.333333 0.666667 0.857176 Cl\n0.333333 0.666667 0.404646 Cl\n0.666667 0.333333 0.595354 Cl\n0.164166 0.328332 0.635673 Cl\n0.167863 0.335727 0.118677 Cl\n",
"nsites": 22,
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{
"id": "jvasp-34404",
"created_at": "2022-09-04T14:38:11.198263Z",
"updated_at": "2022-09-04T14:38:11.198277Z",
"structure_string": "Nb1 Cr1 F6\n1.0\n5.008345 -0.000000 -2.728539\n-1.486504 4.782658 -2.728539\n-0.143057 -0.194272 5.698191\nNb Cr F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 -0.000000 Cr\n0.746873 0.746874 0.493744 F\n0.253127 0.253127 0.506256 F\n0.253089 0.253089 -0.000000 F\n0.746911 0.253089 -0.000000 F\n0.253089 0.746912 0.000000 F\n0.746911 0.746912 -0.000000 F\n",
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"volume": 131.18028817973007,
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"formula_full": "Nb1 Cr1 F6",
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{
"id": "jvasp-3651",
"created_at": "2022-09-04T14:38:11.196686Z",
"updated_at": "2022-09-04T14:38:11.196706Z",
"structure_string": "Br2 F6\n1.0\n4.656692 -0.077646 0.000000\n-1.512911 4.404760 0.000000\n0.000000 0.000000 6.162988\nBr F\n2 6\ndirect\n0.835829 0.164170 0.258638 Br\n0.164171 0.835829 0.758638 Br\n0.074445 0.925555 0.094222 F\n0.925555 0.074444 0.594222 F\n0.265890 0.734109 0.494224 F\n0.734109 0.265890 0.994224 F\n0.380903 0.619096 0.882917 F\n0.619096 0.380903 0.382917 F\n",
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"spacegroup": 36
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{
"id": "jvasp-12764",
"created_at": "2022-09-04T14:38:11.194538Z",
"updated_at": "2022-09-04T14:38:11.194552Z",
"structure_string": "Ba4 Br8\n1.0\n4.959687 -0.000000 0.000000\n0.000000 8.274817 0.000000\n0.000000 0.000000 9.990619\nBa Br\n4 8\ndirect\n0.250000 0.748109 0.619302 Ba\n0.750000 0.251892 0.380698 Ba\n0.250000 0.248108 0.880698 Ba\n0.750000 0.751892 0.119302 Ba\n0.250000 0.529210 0.329412 Br\n0.750000 0.470790 0.670588 Br\n0.250000 0.029210 0.170588 Br\n0.750000 0.970791 0.829412 Br\n0.750000 0.856260 0.430457 Br\n0.250000 0.143740 0.569543 Br\n0.750000 0.356260 0.069543 Br\n0.250000 0.643740 0.930457 Br\n",
"nsites": 12,
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"elements": [
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"volume": 410.0200220706924,
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"formula_full": "Ba4 Br8",
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"spacegroup": 62
}
]
}