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{
"id": "jvasp-51017",
"created_at": "2022-09-04T14:37:28.095195Z",
"updated_at": "2022-09-04T14:37:28.095230Z",
"structure_string": "Rb2 H2 O2\n1.0\n0.000000 4.137279 0.152423\n4.187887 0.000000 0.000000\n0.000000 -1.861053 -5.498286\nRb H O\n2 2 2\ndirect\n0.139508 0.761254 0.278808 Rb\n0.860493 0.261254 0.721193 Rb\n0.467491 0.898880 0.935076 H\n0.532511 0.398880 0.064925 H\n0.400485 0.737904 0.801976 O\n0.599517 0.237904 0.198026 O\n",
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{
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"created_at": "2022-09-04T14:37:19.588438Z",
"updated_at": "2022-09-04T14:37:19.588455Z",
"structure_string": "Cr4 S8\n1.0\n6.702893 0.145730 0.103782\n3.223655 5.878228 0.104665\n3.223972 1.955144 5.544088\nCr S\n4 8\ndirect\n0.493352 0.519802 0.493466 Cr\n0.493417 0.993474 0.019775 Cr\n0.493450 0.993382 0.493331 Cr\n0.019780 0.993354 0.493413 Cr\n0.248344 0.748420 0.754948 S\n0.248277 0.254940 0.248424 S\n0.754952 0.748276 0.248346 S\n0.248419 0.748350 0.248284 S\n0.743452 0.769711 0.743384 S\n0.743405 0.243377 0.269740 S\n0.743419 0.243460 0.743490 S\n0.269732 0.243450 0.743409 S\n",
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{
"id": "jvasp-9223",
"created_at": "2022-09-04T14:37:04.505659Z",
"updated_at": "2022-09-04T14:37:04.505674Z",
"structure_string": "Cr4 S8\n1.0\n6.702895 0.145737 0.103784\n3.223661 5.878230 0.104670\n3.223977 1.955151 5.544086\nCr S\n4 8\ndirect\n0.493352 0.519803 0.493465 Cr\n0.493415 0.993473 0.019775 Cr\n0.493450 0.993382 0.493330 Cr\n0.019780 0.993354 0.493411 Cr\n0.248343 0.748420 0.754947 S\n0.248277 0.254940 0.248423 S\n0.754951 0.748277 0.248345 S\n0.248419 0.748350 0.248284 S\n0.743452 0.769712 0.743383 S\n0.743405 0.243378 0.269739 S\n0.743419 0.243462 0.743490 S\n0.269731 0.243451 0.743410 S\n",
"nsites": 12,
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"elements": [
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"volume": 213.20350809896146,
"volume_molar": 10.699512802481216,
"formula_full": "Cr4 S8",
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"spacegroup": 216
},
{
"id": "jvasp-16463",
"created_at": "2022-09-04T14:38:16.159031Z",
"updated_at": "2022-09-04T14:38:16.159056Z",
"structure_string": "Zr1 Be5\n1.0\n2.285456 -3.958527 -0.000000\n2.285456 3.958527 0.000000\n0.000000 0.000000 3.457063\nZr Be\n1 5\ndirect\n0.000000 0.000000 0.000000 Zr\n0.333334 0.666668 0.000000 Be\n0.666668 0.333334 0.000000 Be\n0.000000 0.500001 0.500000 Be\n0.500001 0.500001 0.500000 Be\n0.500001 0.000000 0.500000 Be\n",
"nsites": 6,
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"elements": [
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"Be"
],
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"density": 3.6178712163434397,
"density_atomic": 0.09591962774412154,
"volume": 62.55236953176887,
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"formula_full": "Zr1 Be5",
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"formula_anonymous": "AB5",
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"spacegroup": 191
},
{
"id": "jvasp-93476",
"created_at": "2022-09-04T14:36:21.778301Z",
"updated_at": "2022-09-04T14:36:21.778322Z",
"structure_string": "Li2 V1 O2 F1\n1.0\n-0.000004 -2.014115 -2.014074\n-2.066642 2.185754 -4.199899\n4.133213 0.000033 -0.000025\nLi V O F\n2 1 2 1\ndirect\n0.692543 0.614936 0.307426 Li\n0.307461 0.385062 0.692573 Li\n0.000000 0.000000 0.000000 V\n0.346369 0.307254 0.153614 O\n0.653635 0.692744 0.846386 O\n0.000001 0.000000 0.500000 F\n",
"nsites": 6,
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"elements": [
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"V",
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"F"
],
"chemical_system": "F-Li-O-V",
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"density_atomic": 0.11286906790209136,
"volume": 53.158939925017535,
"volume_molar": 5.335510314680658,
"formula_full": "Li2 V1 O2 F1",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
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"spacegroup": 71
},
{
"id": "jvasp-51007",
"created_at": "2022-09-04T14:37:13.950989Z",
"updated_at": "2022-09-04T14:37:13.950997Z",
"structure_string": "Rb2 H2 O2\n1.0\n2.069959 0.000000 5.426715\n0.000000 4.186996 0.000000\n-2.069959 0.000000 5.426715\nRb H O\n2 2 2\ndirect\n0.360587 0.260293 0.360587 Rb\n0.639412 0.760294 0.639412 Rb\n0.032431 0.398042 0.032431 H\n0.967568 0.898042 0.967568 H\n0.098988 0.237058 0.098988 O\n0.901011 0.737058 0.901011 O\n",
"nsites": 6,
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"elements": [
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"volume": 94.06570157831173,
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},
{
"id": "jvasp-48923",
"created_at": "2022-09-04T14:35:54.354863Z",
"updated_at": "2022-09-04T14:35:54.354882Z",
"structure_string": "Li4 Mn2 O4 F2\n1.0\n5.980833 2.304652 -0.132023\n-5.980833 2.304652 0.132023\n-3.837837 0.000000 4.074364\nLi Mn O F\n4 2 4 2\ndirect\n0.324008 0.674738 0.736947 Li\n0.325262 0.675991 0.236947 Li\n0.674737 0.324008 0.763052 Li\n0.675991 0.325262 0.263052 Li\n-0.000063 -0.000063 0.749999 Mn\n0.000063 0.000063 0.250000 Mn\n0.154123 0.846543 0.730646 O\n0.153456 0.845875 0.230647 O\n0.846543 0.154124 0.769352 O\n0.845875 0.153456 0.269353 O\n0.499994 0.499995 0.749999 F\n0.500005 0.500005 0.250000 F\n",
"nsites": 12,
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"elements": [
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"Mn",
"O",
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],
"chemical_system": "F-Li-Mn-O",
"density": 3.617987123072951,
"density_atomic": 0.10910630009215433,
"volume": 109.98448292962418,
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"formula_full": "Li4 Mn2 O4 F2",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.5132490873132185,
"spacegroup": 71
},
{
"id": "jvasp-30601",
"created_at": "2022-09-04T14:37:29.761160Z",
"updated_at": "2022-09-04T14:37:29.761171Z",
"structure_string": "Cr1 S2\n1.0\n6.719408 -0.246445 -0.145965\n6.124226 2.775792 -0.145965\n6.124226 1.206068 2.504341\nCr S\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.591218 0.591219 0.591215 S\n0.408784 0.408784 0.408781 S\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.05628903026870317,
"volume": 53.29635251627362,
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"formula_full": "Cr1 S2",
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"spacegroup": 166
},
{
"id": "jvasp-99594",
"created_at": "2022-09-04T14:36:47.115450Z",
"updated_at": "2022-09-04T14:36:47.115460Z",
"structure_string": "Na2 Y1 Cu1 Br6\n1.0\n6.586736 -0.000000 3.802854\n2.195579 6.210034 3.802854\n-0.000000 -0.000000 7.605707\nNa Y Cu Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Y\n0.500001 0.500000 0.500000 Cu\n0.743888 0.256113 0.256112 Br\n0.256113 0.256113 0.743887 Br\n0.256114 0.743886 0.743887 Br\n0.256114 0.743886 0.256113 Br\n0.743888 0.256113 0.743887 Br\n0.743888 0.743886 0.256112 Br\n",
"nsites": 10,
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],
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"density": 3.6181146495376626,
"density_atomic": 0.0321437228066455,
"volume": 311.1027325662654,
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"formula_full": "Na2 Y1 Cu1 Br6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-71175",
"created_at": "2022-09-04T14:35:50.526575Z",
"updated_at": "2022-09-04T14:35:50.526598Z",
"structure_string": "Mg1 Zr1 Be2\n1.0\n4.302228 -0.000000 -0.000000\n0.000000 4.302228 -0.000000\n0.000000 0.000000 3.311457\nMg Zr Be\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n",
"nsites": 4,
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"elements": [
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"density": 3.618244946897923,
"density_atomic": 0.0652610454107559,
"volume": 61.29230653330518,
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},
{
"id": "jvasp-8285",
"created_at": "2022-09-04T14:37:05.016056Z",
"updated_at": "2022-09-04T14:37:05.016074Z",
"structure_string": "Cr1 S2\n1.0\n6.719959 -0.246229 -0.145837\n6.124818 2.775801 -0.145837\n6.124818 1.206185 2.504287\nCr S\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.591219 0.591216 0.591216 S\n0.408784 0.408782 0.408782 S\n",
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"formula_full": "Cr1 S2",
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},
{
"id": "jvasp-43560",
"created_at": "2022-09-04T14:35:44.951459Z",
"updated_at": "2022-09-04T14:35:44.951480Z",
"structure_string": "Li1 V4 O5 F7\n1.0\n4.979421 -0.002907 0.008090\n2.387012 4.701917 0.031790\n2.307519 1.683718 8.316367\nLi V O F\n1 4 5 7\ndirect\n0.428532 0.261208 0.853295 Li\n0.985694 0.989297 0.007074 V\n0.795978 0.728566 0.736219 V\n0.513223 0.519393 0.493345 V\n0.201754 0.263554 0.243900 V\n0.178121 0.186467 0.066978 O\n0.825520 0.423299 0.323900 O\n0.181022 0.564167 0.679156 O\n0.836108 0.837070 0.920445 O\n0.673147 0.671095 0.577789 O\n0.326728 0.314702 0.426873 F\n0.728188 0.386743 0.880616 F\n0.328837 0.951168 0.823285 F\n0.732007 0.129539 0.630854 F\n0.246493 0.877706 0.372837 F\n0.672550 0.067422 0.189330 F\n0.243812 0.622544 0.129758 F\n",
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}
]
}