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{
"id": "jvasp-113171",
"created_at": "2022-09-04T14:38:44.168441Z",
"updated_at": "2022-09-04T14:38:44.168471Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n7.447333 0.083326 3.035623\n5.832992 4.630974 3.035623\n-0.146819 -0.052118 8.707027\nLi Mn P O\n4 2 4 14\ndirect\n0.813483 0.567357 0.949880 Li\n0.432642 0.186516 0.550121 Li\n0.567357 0.813483 0.449879 Li\n0.186516 0.432643 0.050120 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.207227 0.999439 0.191917 P\n0.000561 0.792773 0.308083 P\n0.792773 0.000561 0.808083 P\n0.999439 0.207227 0.691917 P\n0.354759 0.854208 0.347825 O\n0.942639 0.057360 0.250000 O\n0.297038 0.055614 0.629920 O\n0.854208 0.354759 0.847825 O\n0.057360 0.942639 0.750000 O\n0.645241 0.145791 0.652175 O\n0.580311 0.211491 0.940417 O\n0.788509 0.419689 0.559584 O\n0.419689 0.788509 0.059583 O\n0.211491 0.580311 0.440416 O\n0.055614 0.297038 0.129920 O\n0.145791 0.645241 0.152175 O\n0.944386 0.702962 0.870080 O\n0.702962 0.944386 0.370080 O\n",
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{
"id": "jvasp-88165",
"created_at": "2022-09-04T14:36:02.074773Z",
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"structure_string": "Mg2 B24 C4\n1.0\n5.132388 -0.000000 2.281022\n2.025468 6.170701 2.357167\n0.002400 -0.000584 6.909145\nMg B C\n2 24 4\ndirect\n0.250000 0.111836 0.388164 Mg\n0.750001 0.888165 0.611836 Mg\n0.175252 0.137046 0.033051 B\n0.832885 0.146682 0.187550 B\n0.097180 0.903897 0.224760 B\n0.332885 0.687550 0.646682 B\n0.906355 0.275133 0.912158 B\n0.774164 0.903897 0.224760 B\n0.225836 0.096104 0.775240 B\n0.597180 0.724760 0.403897 B\n0.154652 0.533052 0.637047 B\n0.402820 0.275240 0.596103 B\n0.093646 0.724868 0.087842 B\n0.824749 0.862954 0.966949 B\n0.725837 0.275240 0.596103 B\n0.667116 0.312450 0.353319 B\n0.324749 0.466949 0.362954 B\n0.406355 0.412158 0.775133 B\n0.274164 0.724760 0.403897 B\n0.345348 0.862954 0.966949 B\n0.845349 0.466949 0.362954 B\n0.654652 0.137046 0.033051 B\n0.902821 0.096104 0.775240 B\n0.593646 0.587842 0.224868 B\n0.675252 0.533052 0.637047 B\n0.167116 0.853319 0.812451 B\n0.838282 0.532893 0.790544 C\n0.661719 0.709457 0.967108 C\n0.161718 0.467107 0.209456 C\n0.338282 0.290544 0.032893 C\n",
"nsites": 30,
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"density_atomic": 0.1371201713112348,
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"volume_molar": 4.391870796551858,
"formula_full": "Mg2 B24 C4",
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"formula_anonymous": "AB2C12",
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"spacegroup": 74
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{
"id": "jvasp-74316",
"created_at": "2022-09-04T14:35:46.356565Z",
"updated_at": "2022-09-04T14:35:46.356581Z",
"structure_string": "K2 Be1 Te1\n1.0\n5.342483 0.000000 -0.000000\n-0.000000 5.342483 -0.000000\n0.000000 0.000000 4.622980\nK Be Te\n2 1 1\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Te\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "K2 Be1 Te1",
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{
"id": "jvasp-74586",
"created_at": "2022-09-04T14:36:04.127716Z",
"updated_at": "2022-09-04T14:36:04.127745Z",
"structure_string": "Ca2 Be1 Cr1\n1.0\n-2.484383 2.484383 3.512127\n2.484383 -2.484383 3.512127\n2.484383 2.484383 -3.512127\nCa Be Cr\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.499999 Ca\n0.750000 0.250000 0.499999 Be\n0.500000 0.500000 0.000000 Cr\n",
"nsites": 4,
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],
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"density": 2.7033770354907363,
"density_atomic": 0.0461309810386817,
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"formula_full": "Ca2 Be1 Cr1",
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{
"id": "jvasp-107422",
"created_at": "2022-09-04T14:36:59.421502Z",
"updated_at": "2022-09-04T14:36:59.421529Z",
"structure_string": "Rb3 As1 Cl6\n1.0\n6.745580 -0.000000 3.894562\n2.248527 6.359794 3.894562\n-0.000000 -0.000000 7.789125\nRb As Cl\n3 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Rb\n0.000000 0.000000 0.000000 As\n0.772960 0.227040 0.227040 Cl\n0.227040 0.227040 0.772959 Cl\n0.227041 0.772959 0.772959 Cl\n0.227041 0.772959 0.227040 Cl\n0.772960 0.227040 0.772959 Cl\n0.772960 0.772959 0.227039 Cl\n",
"nsites": 10,
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"elements": [
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"volume": 334.1573509131416,
"volume_molar": 20.123426031876537,
"formula_full": "Rb3 As1 Cl6",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-99681",
"created_at": "2022-09-04T14:36:35.449760Z",
"updated_at": "2022-09-04T14:36:35.449790Z",
"structure_string": "K2 Li1 Sm1 Cl6\n1.0\n6.323330 -0.000000 3.650776\n2.107777 5.961692 3.650776\n-0.000000 -0.000000 7.301552\nK Li Sm Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.741870 0.258131 0.258131 Cl\n0.258131 0.258131 0.741869 Cl\n0.258131 0.741869 0.741870 Cl\n0.258131 0.741869 0.258131 Cl\n0.741870 0.258131 0.741870 Cl\n0.741870 0.741869 0.258131 Cl\n",
"nsites": 10,
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"density": 2.7039926105345513,
"density_atomic": 0.03633033772199421,
"volume": 275.252051784425,
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"formula_full": "K2 Li1 Sm1 Cl6",
"formula_reduced": "K2LiSmCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-116952",
"created_at": "2022-09-04T14:38:45.573659Z",
"updated_at": "2022-09-04T14:38:45.573685Z",
"structure_string": "Rb4 Ga4 H16\n1.0\n5.678481 -0.000000 0.000000\n0.000000 7.420792 0.000000\n-0.000000 -0.000000 9.280672\nRb Ga H\n4 4 16\ndirect\n0.250000 0.333383 0.679665 Rb\n0.250000 0.166617 0.179665 Rb\n0.750000 0.666617 0.320334 Rb\n0.750000 0.833383 0.820334 Rb\n0.250000 0.691350 0.066688 Ga\n0.250000 0.808650 0.566687 Ga\n0.750000 0.308650 0.933312 Ga\n0.750000 0.191350 0.433312 Ga\n0.477728 0.681363 0.581853 H\n0.022272 0.818637 0.081853 H\n0.022272 0.681363 0.581853 H\n0.477728 0.818637 0.081853 H\n0.522272 0.318637 0.418147 H\n0.977728 0.181363 0.918147 H\n0.750000 0.051878 0.301886 H\n0.750000 0.095190 0.586806 H\n0.250000 0.948122 0.698114 H\n0.250000 0.551878 0.198114 H\n0.522272 0.181363 0.918147 H\n0.750000 0.404810 0.086806 H\n0.250000 0.904810 0.413194 H\n0.250000 0.595190 0.913194 H\n0.750000 0.448122 0.801886 H\n0.977728 0.318637 0.418147 H\n",
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{
"id": "jvasp-8705",
"created_at": "2022-09-04T14:37:04.864419Z",
"updated_at": "2022-09-04T14:37:04.864449Z",
"structure_string": "Mg2 H2 O3\n1.0\n1.538489 -2.664741 0.000000\n1.538489 2.664741 -0.000000\n0.000000 -0.000000 7.384250\nMg H O\n2 2 3\ndirect\n0.333334 0.666667 0.165365 Mg\n0.666667 0.333334 0.834635 Mg\n0.333334 0.666667 0.559763 H\n0.666667 0.333334 0.440237 H\n0.333334 0.666667 0.691292 O\n0.666667 0.333334 0.308708 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Mg2 H2 O3",
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"formula_anonymous": "A2B2C3",
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{
"id": "jvasp-42740",
"created_at": "2022-09-04T14:35:51.576080Z",
"updated_at": "2022-09-04T14:35:51.576088Z",
"structure_string": "Li6 Cr2 O8\n1.0\n4.394782 0.609468 0.004276\n-0.610426 4.394600 0.004062\n-0.007107 -0.008753 8.533209\nLi Cr O\n6 2 8\ndirect\n0.000010 0.500005 0.187511 Li\n0.000002 0.500021 0.687512 Li\n0.499976 0.500020 0.937510 Li\n0.499993 -0.000012 0.187512 Li\n0.499977 -0.000005 0.687511 Li\n0.000014 -0.000019 0.437510 Li\n-0.000018 0.000013 0.937502 Cr\n0.500016 0.499976 0.437501 Cr\n0.724817 0.724788 0.322264 O\n0.775205 0.224790 0.052715 O\n0.224790 0.224817 0.822264 O\n0.724797 0.275198 0.552718 O\n0.275232 0.724762 0.552708 O\n0.775177 0.775207 0.822265 O\n0.224771 0.775224 0.052712 O\n0.275207 0.275177 0.322266 O\n",
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"formula_full": "Li6 Cr2 O8",
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{
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"created_at": "2022-09-04T14:36:51.776810Z",
"updated_at": "2022-09-04T14:36:51.776826Z",
"structure_string": "Na6 Sb2\n1.0\n2.668617 -4.622181 0.000000\n2.668617 4.622181 0.000000\n0.000000 0.000000 9.491715\nNa Sb\n6 2\ndirect\n0.333334 0.666668 0.082540 Na\n0.666668 0.333334 0.582539 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.333334 0.666668 0.417460 Na\n0.666668 0.333334 0.917460 Na\n0.666668 0.333334 0.250000 Sb\n0.333334 0.666668 0.750000 Sb\n",
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{
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"created_at": "2022-09-04T14:37:15.858509Z",
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"structure_string": "K2 Na2 S2 O8\n1.0\n2.798037 -4.846343 -0.000000\n2.798037 4.846343 0.000000\n0.000000 0.000000 7.159086\nK Na S O\n2 2 2 8\ndirect\n0.333334 0.666667 0.663776 K\n0.000000 0.000000 0.997096 K\n0.000000 0.000000 0.498401 Na\n0.666667 0.333334 0.299642 Na\n0.333334 0.666667 0.224350 S\n0.666667 0.333334 0.772350 S\n0.189106 0.378211 0.298494 O\n0.810686 0.621372 0.699206 O\n0.333334 0.666667 0.020161 O\n0.810685 0.189316 0.699206 O\n0.189106 0.810895 0.298494 O\n0.666667 0.333334 0.978127 O\n0.378629 0.189315 0.699206 O\n0.621790 0.810895 0.298494 O\n",
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"formula_full": "K2 Na2 S2 O8",
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{
"id": "jvasp-54879",
"created_at": "2022-09-04T14:37:12.183087Z",
"updated_at": "2022-09-04T14:37:12.183112Z",
"structure_string": "Ti2 Cl6\n1.0\n3.100639 -5.370465 0.000000\n3.100639 5.370465 -0.000000\n-0.000000 0.000000 5.684908\nTi Cl\n2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.685871 0.685871 0.250000 Cl\n0.000000 0.685871 0.750000 Cl\n0.314129 0.314129 0.750000 Cl\n0.000000 0.314129 0.250000 Cl\n0.685871 0.000000 0.750000 Cl\n0.314129 0.000000 0.250000 Cl\n",
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"formula_full": "Ti2 Cl6",
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}
]
}