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{
"id": "jvasp-10921",
"created_at": "2022-09-04T14:37:19.516496Z",
"updated_at": "2022-09-04T14:37:19.516515Z",
"structure_string": "Ca1 Fe2 Si4 O12\n1.0\n5.122383 -0.047558 1.166955\n1.399816 6.248190 0.531749\n-0.000060 0.069600 6.424739\nCa Fe Si O\n1 2 4 12\ndirect\n0.250000 0.699450 0.300550 Ca\n0.750000 0.917408 0.082592 Fe\n0.250000 0.090362 0.909638 Fe\n0.265655 0.201625 0.391783 Si\n0.777062 0.384048 0.197580 Si\n0.722938 0.802420 0.615952 Si\n0.234345 0.608218 0.798375 Si\n0.004321 0.640391 0.654357 O\n0.003883 0.378355 0.339062 O\n0.812839 0.897404 0.373549 O\n0.687162 0.626451 0.102596 O\n0.874383 0.183445 0.034715 O\n0.138125 0.805646 0.968726 O\n0.495680 0.345643 0.359609 O\n0.361876 0.031274 0.194354 O\n0.293553 0.376074 0.913233 O\n0.625618 0.965285 0.816555 O\n0.206447 0.086767 0.623926 O\n0.496118 0.660937 0.621646 O\n",
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{
"id": "jvasp-91438",
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"updated_at": "2022-09-04T14:35:44.196319Z",
"structure_string": "Ca2 Th1 Si8 O20\n1.0\n6.864945 0.000000 -3.082117\n-1.383762 6.724036 -3.082117\n0.030018 0.036824 9.253223\nCa Th Si O\n2 1 8 20\ndirect\n0.500000 0.000000 -0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Th\n0.815165 0.895301 0.293792 Si\n0.521372 0.104699 0.706207 Si\n0.184835 0.601508 0.706207 Si\n0.601508 0.521372 0.706207 Si\n0.478628 0.398492 0.293792 Si\n0.895300 0.478628 0.293792 Si\n0.398492 0.815166 0.293792 Si\n0.104700 0.184834 0.706207 Si\n0.127170 0.422760 0.748686 O\n0.422760 0.621517 0.748686 O\n0.872830 0.674074 0.251313 O\n0.954280 0.045719 0.499999 O\n0.023522 0.175775 0.838982 O\n0.545719 0.454280 0.499999 O\n0.336792 0.184540 0.161017 O\n0.045720 0.545720 0.500000 O\n0.184540 0.824225 0.161017 O\n0.378483 0.577240 0.251313 O\n0.621517 0.325926 0.748686 O\n0.325927 0.127169 0.748686 O\n0.976477 0.336793 0.161017 O\n0.577240 0.872831 0.251313 O\n0.815460 0.663208 0.838982 O\n0.824225 0.976479 0.161017 O\n0.454281 0.954281 0.500000 O\n0.663207 0.023522 0.838982 O\n0.175775 0.815461 0.838982 O\n0.674073 0.378483 0.251313 O\n",
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"elements": [
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],
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"density_atomic": 0.07231360673923794,
"volume": 428.68833955116713,
"volume_molar": 8.327811364347754,
"formula_full": "Ca2 Th1 Si8 O20",
"formula_reduced": "Ca2Th(Si2O5)4",
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"spacegroup": 97
},
{
"id": "jvasp-123618",
"created_at": "2022-09-04T14:38:52.242118Z",
"updated_at": "2022-09-04T14:38:52.242143Z",
"structure_string": "Si1 P3\n1.0\n3.280116 0.000000 -1.050334\n0.049084 4.116736 0.153286\n-0.035926 0.188632 5.534750\nSi P\n1 3\ndirect\n0.395047 0.942750 0.790100 Si\n0.611337 0.060408 0.222672 P\n0.102110 0.420283 0.204221 P\n0.891503 0.576561 0.783009 P\n",
"nsites": 4,
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"volume": 74.47787569804228,
"volume_molar": 11.212906273984848,
"formula_full": "Si1 P3",
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"formula_anonymous": "AB3",
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"spacegroup": 8
},
{
"id": "jvasp-69043",
"created_at": "2022-09-04T14:35:43.635104Z",
"updated_at": "2022-09-04T14:35:43.635138Z",
"structure_string": "Ba1 Ru2 Pt1\n1.0\n4.265410 0.000000 -0.000000\n0.000000 4.265410 -0.000000\n0.000000 0.000000 4.315681\nBa Ru Pt\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Pt\n",
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"elements": [
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],
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"density_atomic": 0.05094353646241228,
"volume": 78.51830237485228,
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"formula_full": "Ba1 Ru2 Pt1",
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"spacegroup": 123
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{
"id": "jvasp-106112",
"created_at": "2022-09-04T14:36:30.676766Z",
"updated_at": "2022-09-04T14:36:30.676790Z",
"structure_string": "Ce2 Co1 Si3\n1.0\n4.061795 0.000000 0.000000\n-2.030897 3.517619 0.000000\n0.000000 0.000000 8.031216\nCe Co Si\n2 1 3\ndirect\n0.666668 0.333333 0.238008 Ce\n0.666668 0.333333 0.761993 Ce\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 6,
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"elements": [
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],
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"volume": 114.74878756909874,
"volume_molar": 11.517222513007516,
"formula_full": "Ce2 Co1 Si3",
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},
{
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"created_at": "2022-09-04T14:35:46.029307Z",
"updated_at": "2022-09-04T14:35:46.029332Z",
"structure_string": "Cu1 Mo1 S4 N1\n1.0\n0.000000 -0.000000 5.457646\n-3.839233 3.839233 2.728823\n-3.839233 -3.839233 2.728823\nCu Mo S N\n1 1 4 1\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n0.642874 0.319734 0.917941 S\n0.880551 0.680265 0.082058 S\n0.037392 0.082058 0.319734 S\n0.439183 0.917941 0.680265 S\n0.250000 0.500000 0.500000 N\n",
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"Mo",
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"N"
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"density": 3.114411283630078,
"density_atomic": 0.043508463051776705,
"volume": 160.88823895410272,
"volume_molar": 13.841308880144597,
"formula_full": "Cu1 Mo1 S4 N1",
"formula_reduced": "CuMoS4N",
"formula_anonymous": "ABCD4",
"energy_above_hull": 3.0467313714285718,
"spacegroup": 82
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{
"id": "jvasp-71889",
"created_at": "2022-09-04T14:36:16.840799Z",
"updated_at": "2022-09-04T14:36:16.840810Z",
"structure_string": "Mn2 Be1 Sb1\n1.0\n-1.857428 1.857428 4.014153\n1.857428 -1.857428 4.014153\n1.857428 1.857428 -4.014153\nMn Be Sb\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500001 Mn\n0.750000 0.250000 0.500001 Be\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 4,
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],
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"formula_full": "Mn2 Be1 Sb1",
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"spacegroup": 119
},
{
"id": "jvasp-99003",
"created_at": "2022-09-04T14:36:11.724677Z",
"updated_at": "2022-09-04T14:36:11.724688Z",
"structure_string": "Ce2 B2 Pt8\n1.0\n5.454461 -0.000000 -0.000000\n-2.727230 4.723701 0.000000\n0.000000 -0.000000 7.757409\nCe B Pt\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.000000 Pt\n0.500000 0.500000 0.299114 Pt\n0.500000 0.000000 0.299114 Pt\n0.500000 0.000000 0.700886 Pt\n0.500000 0.500000 0.700886 Pt\n-0.000000 0.500000 0.700886 Pt\n0.333333 0.666667 0.000000 Pt\n-0.000000 0.500000 0.299114 Pt\n",
"nsites": 12,
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"elements": [
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],
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"density": 15.473925835715987,
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"formula_full": "Ce2 B2 Pt8",
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"spacegroup": 191
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{
"id": "jvasp-30376",
"created_at": "2022-09-04T14:37:19.441207Z",
"updated_at": "2022-09-04T14:37:19.441238Z",
"structure_string": "V8 O20\n1.0\n9.202325 0.000000 0.000000\n0.000000 7.775301 -0.000000\n0.000000 -0.000000 5.918652\nV O\n8 20\ndirect\n0.079332 0.184657 0.750000 V\n0.182103 0.345270 0.250000 V\n0.317897 0.845270 0.750000 V\n0.420669 0.684657 0.250000 V\n0.579332 0.315343 0.750000 V\n0.682103 0.154730 0.250000 V\n0.817898 0.654730 0.750000 V\n0.920669 0.815343 0.250000 V\n0.689849 0.794593 0.750000 O\n0.579113 0.183786 0.996794 O\n0.579113 0.183786 0.503205 O\n0.920888 0.683786 0.496795 O\n0.761050 0.943718 0.250000 O\n0.920888 0.683786 0.003205 O\n0.564926 0.565087 0.250000 O\n0.738950 0.443718 0.750000 O\n0.435074 0.434912 0.750000 O\n0.261050 0.556282 0.250000 O\n0.420888 0.816214 0.496795 O\n0.420888 0.816214 0.003205 O\n0.810152 0.294593 0.250000 O\n0.238950 0.056282 0.750000 O\n0.079113 0.316214 0.996794 O\n0.079113 0.316214 0.503205 O\n0.189849 0.705407 0.750000 O\n0.064926 0.934912 0.250000 O\n0.310152 0.205407 0.250000 O\n0.935074 0.065087 0.750000 O\n",
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"elements": [
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"density_atomic": 0.06611811264995551,
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"formula_full": "V8 O20",
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{
"id": "jvasp-113243",
"created_at": "2022-09-04T14:38:47.596559Z",
"updated_at": "2022-09-04T14:38:47.596595Z",
"structure_string": "Li3 Mn1 V3 O8\n1.0\n4.986701 0.000049 2.862019\n-1.630576 4.849297 2.841023\n0.014949 0.046326 5.749153\nLi Mn V O\n3 1 3 8\ndirect\n0.501458 0.493743 0.502394 Li\n-0.003858 0.493756 0.502373 Li\n0.996197 0.493605 0.007605 Li\n0.503589 0.510799 -0.007177 Mn\n0.492803 -0.001037 0.493899 V\n0.013300 -0.001037 0.493901 V\n0.492835 0.998977 0.014334 V\n0.740326 0.220925 0.519350 O\n0.250089 0.750347 0.499822 O\n0.265754 0.257033 0.468492 O\n0.265817 0.257097 0.008689 O\n0.725495 0.257096 0.008689 O\n0.277678 0.756197 0.983092 O\n0.739230 0.756193 0.983096 O\n0.739276 0.756293 0.521448 O\n",
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"elements": [
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],
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"volume": 137.946464833116,
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"formula_full": "Li3 Mn1 V3 O8",
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{
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"created_at": "2022-09-04T14:38:28.922773Z",
"updated_at": "2022-09-04T14:38:28.922804Z",
"structure_string": "Sr2 Bi4 B8 O20\n1.0\n6.833038 -0.070467 -0.020554\n-1.482924 6.632921 -0.052633\n-3.213245 -1.697588 9.218609\nSr Bi B O\n2 4 8 20\ndirect\n0.035620 0.842190 0.167529 Sr\n0.964381 0.157810 0.832472 Sr\n0.727121 0.632552 0.666709 Bi\n0.272879 0.367447 0.333292 Bi\n0.701278 0.028985 0.403532 Bi\n0.298722 0.971015 0.596469 Bi\n0.590916 0.264007 0.903575 B\n0.799735 0.287800 0.171277 B\n0.409085 0.735992 0.096426 B\n0.200265 0.712199 0.828724 B\n0.844958 0.595787 0.368950 B\n0.602591 0.791680 0.930299 B\n0.397409 0.208320 0.069702 B\n0.155043 0.404213 0.631051 B\n0.885845 0.506609 0.249741 O\n0.924290 0.808578 0.402571 O\n0.062198 0.829979 0.753160 O\n0.261877 0.516243 0.556200 O\n0.114155 0.493390 0.750259 O\n0.788801 0.818893 0.906443 O\n0.582785 0.246969 0.763782 O\n0.937802 0.170020 0.246841 O\n0.738123 0.483757 0.443801 O\n0.598307 0.752153 0.065747 O\n0.783613 0.288090 0.016291 O\n0.211200 0.181107 0.093558 O\n0.358056 0.100818 0.408899 O\n0.582815 0.198213 0.173264 O\n0.417186 0.801786 0.826737 O\n0.417216 0.753031 0.236219 O\n0.641944 0.899181 0.591101 O\n0.075711 0.191421 0.597430 O\n0.216387 0.711909 0.983710 O\n0.401693 0.247847 0.934254 O\n",
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"formula_full": "Sr2 Bi4 B8 O20",
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{
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"created_at": "2022-09-04T14:36:16.728287Z",
"updated_at": "2022-09-04T14:36:16.728315Z",
"structure_string": "Cr2 P4\n1.0\n2.961418 0.000000 0.723415\n1.383516 4.099854 0.759583\n0.006448 0.004623 6.396842\nCr P\n2 4\ndirect\n0.842632 0.610416 0.704322 Cr\n0.157371 0.389583 0.295676 Cr\n0.144646 0.740861 0.969850 P\n0.855358 0.259137 0.030148 P\n0.399904 0.799561 0.400632 P\n0.600099 0.200437 0.599366 P\n",
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"formula_full": "Cr2 P4",
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"formula_anonymous": "AB2",
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"spacegroup": 12
}
]
}