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{
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{
"id": "jvasp-37329",
"created_at": "2022-09-04T14:38:01.626466Z",
"updated_at": "2022-09-04T14:38:01.626492Z",
"structure_string": "Tb2 Be2 O5\n1.0\n3.608334 0.000000 0.000000\n0.000000 3.608334 -0.000000\n-0.000000 0.000000 6.787711\nTb Be O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.499999 0.499999 0.267011 Be\n0.499999 0.499999 0.732989 Be\n0.499999 0.000000 0.221652 O\n0.499999 0.000000 0.778348 O\n0.000000 0.499999 0.221652 O\n0.000000 0.499999 0.778348 O\n0.499999 0.499999 0.500000 O\n",
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{
"id": "jvasp-116283",
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"updated_at": "2022-09-04T14:38:42.106993Z",
"structure_string": "Li2 H2\n1.0\n5.246216 -0.045238 -0.056863\n-1.777866 -3.880915 0.352354\n1.736587 1.381283 -2.059495\nLi H\n2 2\ndirect\n0.053286 0.041514 0.883876 Li\n0.553323 0.541449 0.383761 Li\n0.303278 0.041528 0.133873 H\n0.803294 0.541586 0.633926 H\n",
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"elements": [
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"volume": 39.27259362235786,
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{
"id": "jvasp-44621",
"created_at": "2022-09-04T14:36:10.081145Z",
"updated_at": "2022-09-04T14:36:10.081162Z",
"structure_string": "Li5 Mn3 Nb2 O10\n1.0\n5.311830 0.069730 0.035580\n1.032521 5.121436 0.000193\n2.608117 2.102202 7.251939\nLi Mn Nb O\n5 3 2 10\ndirect\n0.528490 0.780376 0.399617 Li\n0.506277 0.602252 0.786374 Li\n0.000000 0.500000 0.500000 Li\n0.493724 0.397748 0.213626 Li\n0.471511 0.219624 0.600382 Li\n0.500000 -0.000000 -0.000000 Mn\n0.989403 0.306937 0.899043 Mn\n0.010598 0.693063 0.100957 Mn\n0.993071 0.092952 0.323151 Nb\n0.006930 0.907048 0.676849 Nb\n0.248852 0.336166 0.058269 O\n0.233062 0.952985 0.846363 O\n0.751148 0.663835 0.941731 O\n0.747433 0.837740 0.548848 O\n0.257885 0.775445 0.243052 O\n0.230010 0.561284 0.654859 O\n0.769991 0.438717 0.345140 O\n0.742116 0.224555 0.756948 O\n0.252567 0.162260 0.451152 O\n0.766939 0.047015 0.153636 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density_atomic": 0.10185326444271539,
"volume": 196.36091301961616,
"volume_molar": 5.9125652898312255,
"formula_full": "Li5 Mn3 Nb2 O10",
"formula_reduced": "Li5Mn3Nb2O10",
"formula_anonymous": "A2B3C5D10",
"energy_above_hull": 3.1337572762068966,
"spacegroup": 2
},
{
"id": "jvasp-4921",
"created_at": "2022-09-04T14:35:41.436974Z",
"updated_at": "2022-09-04T14:35:41.437001Z",
"structure_string": "Ti2 Fe2 O6\n1.0\n2.879722 0.000000 0.000000\n-1.439861 4.711342 0.000000\n0.000000 0.000000 7.236445\nTi Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.756725 0.513455 0.250000 Fe\n0.243272 0.486545 0.750000 Fe\n0.367190 0.734379 0.428668 O\n0.367190 0.734379 0.071331 O\n0.905378 0.810759 0.750000 O\n0.632808 0.265620 0.928667 O\n0.632808 0.265620 0.571331 O\n0.094620 0.189240 0.250000 O\n",
"nsites": 10,
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"elements": [
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"density": 5.131843609225487,
"density_atomic": 0.10185433999738423,
"volume": 98.17941975036915,
"volume_molar": 5.91250285471847,
"formula_full": "Ti2 Fe2 O6",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.6318788666666664,
"spacegroup": 63
},
{
"id": "jvasp-53921",
"created_at": "2022-09-04T14:36:04.994861Z",
"updated_at": "2022-09-04T14:36:04.994889Z",
"structure_string": "Na2 Li1 Al1 H6\n1.0\n3.661521 3.661521 -0.000000\n0.000000 3.661521 3.661521\n3.661521 -0.000000 3.661521\nNa Li Al H\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.239179 0.760821 0.760821 H\n0.239179 0.239179 0.760821 H\n0.239179 0.760821 0.239179 H\n0.760821 0.239179 0.239179 H\n0.760821 0.760821 0.239179 H\n0.760821 0.239179 0.760821 H\n",
"nsites": 10,
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"volume": 98.17809105580184,
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"formula_full": "Na2 Li1 Al1 H6",
"formula_reduced": "Na2LiAlH6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-96492",
"created_at": "2022-09-04T14:36:10.978850Z",
"updated_at": "2022-09-04T14:36:10.978861Z",
"structure_string": "Mg8 Si4 O16\n1.0\n5.324734 0.000000 2.151354\n1.820722 6.740274 3.158801\n0.000819 0.009944 7.663175\nMg Si O\n8 4 16\ndirect\n0.377791 0.122209 0.622209 Mg\n0.122209 0.877790 0.377791 Mg\n0.622209 0.877790 0.377791 Mg\n0.877790 0.122209 0.622209 Mg\n0.749999 0.278806 0.221194 Mg\n0.250000 0.721193 0.778806 Mg\n0.500000 0.499999 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.619513 0.763358 0.997613 Si\n0.880486 0.502386 0.736641 Si\n0.119513 0.497613 0.263359 Si\n0.380486 0.236641 0.002386 Si\n0.750000 0.531946 0.968052 O\n0.250000 0.468053 0.031947 O\n0.637524 0.615528 0.629905 O\n0.990916 0.263963 0.754202 O\n0.009083 0.736036 0.245798 O\n0.509083 0.745797 0.236036 O\n0.490916 0.254202 0.763963 O\n0.382959 0.870094 0.884471 O\n0.137524 0.129905 0.115529 O\n0.117041 0.615528 0.629905 O\n0.362476 0.384471 0.370094 O\n0.617040 0.129905 0.115529 O\n0.862475 0.870094 0.884471 O\n0.882959 0.384471 0.370094 O\n0.250000 0.967774 0.532225 O\n0.750000 0.032225 0.467775 O\n",
"nsites": 28,
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"elements": [
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"density": 3.399531636265067,
"density_atomic": 0.10185802023777527,
"volume": 274.892442781014,
"volume_molar": 5.912289229598257,
"formula_full": "Mg8 Si4 O16",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.372815814285714,
"spacegroup": 74
},
{
"id": "jvasp-13280",
"created_at": "2022-09-04T14:38:36.077885Z",
"updated_at": "2022-09-04T14:38:36.077908Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.909034 -0.131841 -0.093226\n2.840339 4.919611 -0.000000\n2.840339 1.639871 4.638253\nZn Fe O\n2 4 8\ndirect\n0.012096 -0.004032 -0.004032 Zn\n0.111200 0.629600 0.629599 Zn\n0.256850 0.247717 0.247717 Fe\n0.626837 0.137398 0.617882 Fe\n0.626837 0.617883 0.137397 Fe\n0.626837 0.617883 0.617882 Fe\n0.396649 0.375409 0.375408 O\n0.396649 0.375409 0.852531 O\n0.396649 0.852532 0.375408 O\n0.870244 0.376586 0.376584 O\n0.418897 0.860368 0.860367 O\n0.836753 0.409654 0.876796 O\n0.836753 0.876797 0.409652 O\n0.836753 0.876797 0.876796 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
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"density": 5.8258171002498615,
"density_atomic": 0.10186258720484138,
"volume": 137.4400590458849,
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"formula_full": "Zn2 Fe4 O8",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-44390",
"created_at": "2022-09-04T14:38:15.617352Z",
"updated_at": "2022-09-04T14:38:15.617367Z",
"structure_string": "Li2 Cr3 Ni1 O8\n1.0\n5.778087 -0.016828 -0.011898\n2.874471 5.012383 -0.011898\n2.874471 1.659576 4.729686\nLi Cr Ni O\n2 3 1 8\ndirect\n0.126108 0.126108 0.126108 Li\n0.873892 0.873892 0.873892 Li\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500001 0.500000 -0.000000 Cr\n0.500000 0.500000 0.500000 Ni\n0.262055 0.262055 0.262055 O\n0.261191 0.261192 0.712530 O\n0.261192 0.712530 0.261192 O\n0.712530 0.261192 0.261192 O\n0.287470 0.738808 0.738808 O\n0.738808 0.287470 0.738808 O\n0.738809 0.738808 0.287470 O\n0.737946 0.737945 0.737946 O\n",
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],
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"volume": 137.43921275098893,
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"formula_full": "Li2 Cr3 Ni1 O8",
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{
"id": "jvasp-116272",
"created_at": "2022-09-04T14:38:41.019631Z",
"updated_at": "2022-09-04T14:38:41.019667Z",
"structure_string": "Li1 H1\n1.0\n3.025021 0.137575 -0.028234\n-1.395385 -2.679018 -0.207064\n0.044911 -1.533106 -2.611107\nLi H\n1 1\ndirect\n0.127468 0.045786 0.797992 Li\n0.377488 0.545757 0.048077 H\n",
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"elements": [
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"volume": 19.634007699634704,
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"spacegroup": 216
},
{
"id": "jvasp-48682",
"created_at": "2022-09-04T14:36:06.613989Z",
"updated_at": "2022-09-04T14:36:06.614013Z",
"structure_string": "Mn6 O10 F2\n1.0\n-4.579112 4.579112 2.951542\n-0.063279 4.482213 -2.901064\n-4.482213 0.063279 -2.901064\nMn O F\n6 10 2\ndirect\n0.842779 0.668759 0.668759 Mn\n0.671182 0.348452 0.348452 Mn\n0.328819 0.651547 0.651547 Mn\n0.157221 0.331240 0.331240 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.696430 0.303569 O\n0.000000 0.303569 0.696430 O\n0.670889 0.641402 0.031809 O\n0.329111 0.968190 0.358597 O\n0.371986 0.430992 0.430992 O\n0.628014 0.569007 0.569007 O\n0.958084 0.234814 0.234814 O\n0.329111 0.358597 0.968190 O\n0.670889 0.031809 0.641402 O\n0.041917 0.765185 0.765185 O\n0.317564 0.884947 0.884947 F\n0.682436 0.115052 0.115052 F\n",
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"volume": 176.69021208398405,
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"formula_full": "Mn6 O10 F2",
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"formula_anonymous": "AB3C5",
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"spacegroup": 12
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{
"id": "jvasp-74045",
"created_at": "2022-09-04T14:36:03.715442Z",
"updated_at": "2022-09-04T14:36:03.715463Z",
"structure_string": "Mn2 Be1 Co1\n1.0\n2.686242 0.000000 0.000000\n0.000000 2.686242 0.000000\n-0.000000 0.000000 5.441338\nMn Be Co\n2 1 1\ndirect\n0.000000 0.000000 0.015420 Mn\n0.500000 0.500000 0.255483 Mn\n0.000000 0.000000 0.505576 Be\n0.500000 0.500000 0.723522 Co\n",
"nsites": 4,
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{
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"created_at": "2022-09-04T14:38:44.935059Z",
"updated_at": "2022-09-04T14:38:44.935074Z",
"structure_string": "Li1 Co1 P2 O7\n1.0\n5.035098 0.030055 0.741480\n-1.238551 4.880482 0.741480\n0.002848 0.003684 4.388164\nLi Co P O\n1 1 2 7\ndirect\n0.690145 0.309854 0.500000 Li\n0.059535 0.940464 0.500000 Co\n0.613225 0.806953 0.091415 P\n0.193046 0.386775 0.908584 P\n0.004746 0.240342 0.224681 O\n0.063177 0.599286 0.757866 O\n0.289168 0.199133 0.691864 O\n0.400713 0.936822 0.242133 O\n0.481219 0.518781 0.000000 O\n0.759658 0.995252 0.775318 O\n0.800866 0.710832 0.308136 O\n",
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],
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"volume": 107.9694161944237,
"volume_molar": 5.910972928162209,
"formula_full": "Li1 Co1 P2 O7",
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"spacegroup": 5
}
]
}