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{
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{
"id": "jvasp-90570",
"created_at": "2022-09-04T14:36:05.627969Z",
"updated_at": "2022-09-04T14:36:05.627997Z",
"structure_string": "Y4 Mg4\n1.0\n12.178430 0.000000 0.329673\n0.000000 3.679846 0.000000\n-2.539205 0.000000 4.794771\nY Mg\n4 4\ndirect\n0.614519 0.500001 0.864335 Y\n0.885480 0.000000 0.135664 Y\n0.114520 0.000000 0.864335 Y\n0.385480 0.500001 0.135665 Y\n0.856918 0.500001 0.607309 Mg\n0.643082 0.000000 0.392690 Mg\n0.356918 0.000000 0.607309 Mg\n0.143082 0.500001 0.392690 Mg\n",
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{
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"structure_string": "Ca2 Zn2 Si2 H4 O10\n1.0\n2.504434 7.979290 -0.592295\n-2.504434 7.979290 0.592295\n-0.002108 0.000000 5.454666\nCa Zn Si H O\n2 2 2 4 10\ndirect\n0.783907 0.072633 0.145122 Ca\n0.927366 0.216093 0.645123 Ca\n0.755936 0.743556 0.504837 Zn\n0.256445 0.244064 0.004836 Zn\n0.654287 0.620801 0.024226 Si\n0.379199 0.345713 0.524227 Si\n0.339936 0.686571 0.398705 H\n0.313429 0.660064 0.898706 H\n0.233813 0.934189 0.222720 H\n0.065811 0.766187 0.722720 H\n0.563091 0.347821 0.448299 O\n0.188568 0.896684 0.360282 O\n0.103316 0.811432 0.860282 O\n0.043961 0.669701 0.458182 O\n0.330299 0.956039 0.958182 O\n0.849519 0.565975 0.853505 O\n0.434025 0.150481 0.353505 O\n0.793255 0.523145 0.324126 O\n0.476855 0.206745 0.824126 O\n0.652179 0.436909 0.948300 O\n",
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"density_atomic": 0.09174822931994395,
"volume": 217.98785816624434,
"volume_molar": 6.563767829240194,
"formula_full": "Ca2 Zn2 Si2 H4 O10",
"formula_reduced": "CaZnSiH2O5",
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{
"id": "jvasp-11585",
"created_at": "2022-09-04T14:37:13.165835Z",
"updated_at": "2022-09-04T14:37:13.165862Z",
"structure_string": "Sr3 Ca1 Cr2 S2 O5\n1.0\n3.917423 0.000000 0.000000\n0.000000 3.917423 0.000000\n-1.958711 -1.958711 14.205687\nSr Ca Cr S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.631114 0.631114 0.262229 Sr\n0.368886 0.368886 0.737772 Sr\n0.750000 0.250000 0.500000 Ca\n0.066680 0.066680 0.133360 Cr\n0.933320 0.933320 0.866640 Cr\n0.184196 0.184196 0.368393 S\n0.815803 0.815803 0.631607 S\n0.074840 0.574839 0.149678 O\n0.574986 0.074987 0.149973 O\n0.925013 0.425013 0.850027 O\n0.425160 0.925160 0.850322 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
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"elements": [
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"Cr",
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],
"chemical_system": "Ca-Cr-O-S-Sr",
"density": 4.197421662375449,
"density_atomic": 0.059632109543661806,
"volume": 218.00335590143058,
"volume_molar": 10.098822272236859,
"formula_full": "Sr3 Ca1 Cr2 S2 O5",
"formula_reduced": "Sr3CaCr2S2O5",
"formula_anonymous": "AB2C2D3E5",
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"spacegroup": 119
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{
"id": "jvasp-66369",
"created_at": "2022-09-04T14:35:42.527081Z",
"updated_at": "2022-09-04T14:35:42.527103Z",
"structure_string": "Ba4 Nb1 Mo1\n1.0\n-0.000000 4.776903 4.776903\n4.776903 -0.000000 4.776903\n4.776903 4.776903 0.000000\nBa Nb Mo\n4 1 1\ndirect\n0.125687 0.624771 0.624771 Ba\n0.624771 0.624771 0.624771 Ba\n0.624771 0.125687 0.624771 Ba\n0.624771 0.624771 0.125687 Ba\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Mo\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.027522126521556375,
"volume": 218.0064100534009,
"volume_molar": 21.88108813206432,
"formula_full": "Ba4 Nb1 Mo1",
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},
{
"id": "jvasp-112932",
"created_at": "2022-09-04T14:38:45.378277Z",
"updated_at": "2022-09-04T14:38:45.378300Z",
"structure_string": "Sr1 H16 O10\n1.0\n6.153468 0.026599 -0.180846\n0.001097 6.160391 -0.019546\n-0.079906 0.093402 5.753237\nSr H O\n1 16 10\ndirect\n-0.000022 -0.001919 -0.004872 Sr\n0.079148 0.714870 0.478700 H\n0.256977 0.630626 0.317029 H\n0.947598 0.475130 0.213381 H\n0.529227 -0.012017 0.226984 H\n0.600958 0.742619 0.267409 H\n0.367950 0.291478 0.298426 H\n0.285982 0.096156 0.448716 H\n0.706158 0.399907 0.247423 H\n0.743265 0.365379 0.673104 H\n0.293714 0.596393 0.742560 H\n0.052209 0.521206 0.776170 H\n0.470840 0.008160 0.763529 H\n0.399328 0.253552 0.723094 H\n0.713998 0.900028 0.541846 H\n0.631825 0.704516 0.691819 H\n-0.079127 0.281346 0.511043 H\n0.660319 0.891234 0.230889 O\n0.299328 0.140688 0.283412 O\n0.894689 0.296193 0.678588 O\n0.148661 0.649797 0.795799 O\n0.511186 0.486193 0.626569 O\n0.700444 0.855336 0.707055 O\n0.488929 0.509976 0.363688 O\n0.851078 0.346583 0.193749 O\n0.339827 0.104988 0.759581 O\n0.105514 0.699799 0.311234 O\n",
"nsites": 27,
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"elements": [
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"O"
],
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"density": 2.008822391194635,
"density_atomic": 0.12384500438629158,
"volume": 218.01444582926297,
"volume_molar": 4.8626432611008035,
"formula_full": "Sr1 H16 O10",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy_above_hull": 3.029056344814815,
"spacegroup": 2
},
{
"id": "jvasp-38612",
"created_at": "2022-09-04T14:38:02.925423Z",
"updated_at": "2022-09-04T14:38:02.925452Z",
"structure_string": "Ho2 Sb6\n1.0\n3.289467 -5.697523 0.000000\n3.289467 5.697523 0.000000\n0.000000 -0.000000 5.816633\nHo Sb\n2 6\ndirect\n0.333334 0.666667 0.750000 Ho\n0.666667 0.333334 0.250000 Ho\n0.649064 0.824532 0.250000 Sb\n0.175469 0.824532 0.250000 Sb\n0.175469 0.350937 0.250000 Sb\n0.350937 0.175469 0.750000 Sb\n0.824532 0.175469 0.750000 Sb\n0.824532 0.649064 0.750000 Sb\n",
"nsites": 8,
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"elements": [
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"density": 8.076328777229449,
"density_atomic": 0.0366924496960544,
"volume": 218.02850630766838,
"volume_molar": 16.412479433466586,
"formula_full": "Ho2 Sb6",
"formula_reduced": "HoSb3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-108612",
"created_at": "2022-09-04T14:37:54.499053Z",
"updated_at": "2022-09-04T14:37:54.499081Z",
"structure_string": "Ba3 Yb1\n1.0\n6.018732 -0.000000 0.000000\n0.000000 6.018732 0.000000\n-0.000000 -0.000000 6.018732\nYb Ba\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n",
"nsites": 4,
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"elements": [
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"density": 4.455593240349944,
"density_atomic": 0.018346151452316762,
"volume": 218.0293785536627,
"volume_molar": 32.825090186637055,
"formula_full": "Ba3 Yb1",
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"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-8670",
"created_at": "2022-09-04T14:36:52.566235Z",
"updated_at": "2022-09-04T14:36:52.566255Z",
"structure_string": "Sb2 Te2 I2\n1.0\n4.282476 0.000127 -0.000345\n-2.140743 6.947513 -0.092674\n-2.137393 -1.030896 7.342200\nSb Te I\n2 2 2\ndirect\n0.378346 0.511919 0.245405 Sb\n0.621656 0.488080 0.754595 Sb\n0.077804 0.252176 0.903149 Te\n0.922198 0.747823 0.096851 Te\n0.783578 0.202467 0.365059 I\n0.216424 0.797532 0.634940 I\n",
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"volume": 218.03622984591368,
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"formula_full": "Sb2 Te2 I2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-97323",
"created_at": "2022-09-04T14:35:54.970548Z",
"updated_at": "2022-09-04T14:35:54.970584Z",
"structure_string": "La3 Sn3 Pd3\n1.0\n7.731281 -0.000000 -0.000000\n-3.865640 6.695486 0.000000\n0.000000 -0.000000 4.212202\nLa Sn Pd\n3 3 3\ndirect\n0.000000 0.586466 0.000000 La\n0.413535 0.413535 0.000000 La\n0.586465 0.000000 0.000000 La\n0.751010 0.751010 0.500000 Sn\n0.000000 0.248991 0.500000 Sn\n0.248991 0.000000 0.500000 Sn\n0.666667 0.333334 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.333334 0.666667 0.500000 Pd\n",
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"elements": [
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],
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"density": 8.317088045151522,
"density_atomic": 0.041276204435675944,
"volume": 218.04330420025488,
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"formula_full": "La3 Sn3 Pd3",
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"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-9335",
"created_at": "2022-09-04T14:38:09.907801Z",
"updated_at": "2022-09-04T14:38:09.907820Z",
"structure_string": "Mg1 Fe4 S8\n1.0\n6.771532 -0.017941 -0.012687\n3.370228 5.837404 0.000000\n3.370228 1.945801 5.503559\nMg Fe S\n1 4 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.499999 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.257333 0.261621 0.261621 S\n0.257333 0.261621 0.719425 S\n0.257334 0.719424 0.261621 S\n0.726071 0.257976 0.257976 S\n0.273929 0.742023 0.742024 S\n0.742667 0.738378 0.280575 S\n0.742667 0.280575 0.738379 S\n0.742667 0.738378 0.738379 S\n",
"nsites": 13,
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],
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"volume": 218.044776267492,
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"formula_full": "Mg1 Fe4 S8",
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{
"id": "jvasp-116107",
"created_at": "2022-09-04T14:38:47.168191Z",
"updated_at": "2022-09-04T14:38:47.168218Z",
"structure_string": "Ga1 Pd1 I4\n1.0\n-3.018179 3.018179 5.984083\n3.018179 -3.018179 5.984083\n3.018179 3.018179 -5.984083\nGa Pd I\n1 1 4\ndirect\n0.250000 0.749999 0.499999 Ga\n0.500000 0.500000 -0.000000 Pd\n0.643356 0.109824 0.002560 I\n0.890175 0.892736 0.533532 I\n0.359204 0.356643 0.466467 I\n0.107263 0.640795 -0.002561 I\n",
"nsites": 6,
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"volume": 218.0457298608034,
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"formula_full": "Ga1 Pd1 I4",
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"spacegroup": 82
},
{
"id": "jvasp-44773",
"created_at": "2022-09-04T14:38:11.830620Z",
"updated_at": "2022-09-04T14:38:11.830653Z",
"structure_string": "Li6 Fe4 O2 F10\n1.0\n5.088848 0.041801 -0.015513\n-1.633570 4.819771 -0.013455\n-1.701794 -2.396033 8.880943\nLi Fe O F\n6 4 2 10\ndirect\n0.791564 0.541550 0.083336 Li\n0.876908 0.126993 0.253693 Li\n0.541750 0.791497 0.583334 Li\n0.468273 0.218339 0.436935 Li\n0.114998 0.864945 0.729722 Li\n0.206587 0.456493 0.912970 Li\n0.291571 0.041522 0.083330 Fe\n0.041576 0.291715 0.583331 Fe\n0.364718 0.614853 0.229430 Fe\n0.718773 0.968606 0.937240 Fe\n0.544534 0.788895 0.083297 O\n0.038965 0.294527 0.083368 O\n0.118492 0.887752 0.254083 F\n0.800696 0.532595 0.583311 F\n0.635498 0.366361 0.253918 F\n0.676794 0.965778 0.418766 F\n0.367566 0.656444 0.747882 F\n0.241845 0.453020 0.418758 F\n0.282496 0.050849 0.583356 F\n0.445726 0.214812 0.912703 F\n0.880356 0.091417 0.747924 F\n0.966992 0.697698 0.912640 F\n",
"nsites": 22,
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],
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"density": 3.708276487197029,
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"volume": 218.07899009345584,
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"formula_full": "Li6 Fe4 O2 F10",
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"formula_anonymous": "AB2C3D5",
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}
]
}