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{
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{
"id": "jvasp-62579",
"created_at": "2022-09-04T14:35:46.359692Z",
"updated_at": "2022-09-04T14:35:46.359720Z",
"structure_string": "Ca4 B8 H8\n1.0\n3.198752 -0.000000 0.000000\n-0.000000 3.489486 0.000000\n0.000000 0.000000 17.122354\nCa B H\n4 8 8\ndirect\n0.250000 0.957554 0.885709 Ca\n0.750000 0.457554 0.614290 Ca\n0.750000 0.042447 0.114291 Ca\n0.250000 0.542447 0.385709 Ca\n0.250000 0.871358 0.737324 B\n0.750000 0.371357 0.762676 B\n0.250000 0.628644 0.237324 B\n0.750000 0.128643 0.262676 B\n0.750000 0.559061 0.989076 B\n0.750000 0.940941 0.489076 B\n0.250000 0.440941 0.010924 B\n0.250000 0.059060 0.510923 B\n0.750000 0.885380 0.962574 H\n0.250000 0.890881 0.664272 H\n0.750000 0.390880 0.835727 H\n0.750000 0.109120 0.335727 H\n0.250000 0.609121 0.164272 H\n0.250000 0.114621 0.037425 H\n0.750000 0.614622 0.462575 H\n0.250000 0.385379 0.537425 H\n",
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{
"id": "jvasp-117016",
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"updated_at": "2022-09-04T14:38:49.207059Z",
"structure_string": "Mn2 Ni2 P4 O14\n1.0\n4.511735 -0.007215 -0.002897\n-1.448005 6.391627 0.007667\n0.005433 -0.008442 8.371133\nMn Ni P O\n2 2 4 14\ndirect\n0.538246 0.713491 0.700030 Mn\n0.538242 0.213495 0.200032 Mn\n0.538408 0.713461 0.321490 Ni\n0.538407 0.213459 0.821492 Ni\n0.129488 0.497262 0.998228 P\n0.129489 0.997266 0.498229 P\n0.947163 0.929642 0.998213 P\n0.947163 0.429642 0.498213 P\n0.253187 0.589107 0.506732 O\n0.253191 0.089103 0.006732 O\n0.753810 0.957654 0.851088 O\n0.753808 0.457656 0.351089 O\n0.322912 0.969298 0.351124 O\n0.322912 0.469296 0.851122 O\n0.303960 0.508226 0.154784 O\n0.772661 0.418685 0.654758 O\n0.303962 0.008230 0.654784 O\n0.823511 0.337753 0.006748 O\n0.038250 0.213427 0.456800 O\n0.038250 0.713424 0.956800 O\n0.772661 0.918684 0.154758 O\n0.823512 0.837756 0.506748 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.09116752355776546,
"volume": 241.3140024151296,
"volume_molar": 6.6055767722858665,
"formula_full": "Mn2 Ni2 P4 O14",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 5
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{
"id": "jvasp-70226",
"created_at": "2022-09-04T14:35:41.513122Z",
"updated_at": "2022-09-04T14:35:41.513155Z",
"structure_string": "Hf1 Sc1 Be2\n1.0\n3.120839 0.000000 0.000000\n-0.000000 3.120839 0.000000\n-0.000000 0.000000 6.322523\nHf Sc Be\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Hf\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.753059 Be\n0.000000 0.000000 0.246941 Be\n",
"nsites": 4,
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"formula_full": "Hf1 Sc1 Be2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-42677",
"created_at": "2022-09-04T14:36:17.902213Z",
"updated_at": "2022-09-04T14:36:17.902229Z",
"structure_string": "Li5 Fe5 Co2 O12\n1.0\n5.005573 0.182492 -0.126308\n2.349191 4.423840 0.126308\n-0.661511 1.056211 9.548827\nLi Fe Co O\n5 5 2 12\ndirect\n0.166486 0.662332 0.506376 Li\n0.325933 0.844539 0.992660 Li\n0.662332 0.166485 0.993625 Li\n0.844540 0.325933 0.507341 Li\n0.914662 0.914661 0.750000 Li\n0.073891 0.073891 0.250000 Fe\n0.995087 0.512133 0.993814 Fe\n0.512134 0.995087 0.506186 Fe\n0.421520 0.421520 0.250000 Fe\n0.572494 0.572493 0.750000 Fe\n0.752896 0.752896 0.250000 Co\n0.253000 0.252999 0.750000 Co\n0.787773 0.037701 0.382749 O\n0.950303 0.235913 0.877708 O\n0.235914 0.950303 0.622293 O\n0.146190 0.354283 0.377407 O\n0.354283 0.146190 0.122593 O\n0.277464 0.546040 0.876789 O\n0.546041 0.277464 0.623212 O\n0.459371 0.717864 0.377710 O\n0.717864 0.459371 0.122290 O\n0.632797 0.859320 0.875662 O\n0.859321 0.632797 0.624338 O\n0.037701 0.787773 0.117252 O\n",
"nsites": 24,
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"elements": [
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"volume": 205.98810594251887,
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"formula_full": "Li5 Fe5 Co2 O12",
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{
"id": "jvasp-58497",
"created_at": "2022-09-04T14:37:17.817076Z",
"updated_at": "2022-09-04T14:37:17.817100Z",
"structure_string": "Mg1 V4 S8\n1.0\n5.835551 -0.043123 4.398126\n2.168531 5.417840 4.398126\n-0.064218 -0.043123 7.307055\nMg V S\n1 4 8\ndirect\n0.499999 0.500002 0.500000 Mg\n0.500000 1.000000 0.500002 V\n0.999998 0.500001 0.500002 V\n0.500000 0.500000 0.000001 V\n0.000000 0.000000 0.000000 V\n0.756660 0.254097 0.756662 S\n0.243337 0.243339 0.745905 S\n0.243337 0.745905 0.243339 S\n0.745902 0.243339 0.243339 S\n0.257035 0.257036 0.257035 S\n0.742964 0.742966 0.742966 S\n0.254097 0.756663 0.756662 S\n0.756662 0.756663 0.254097 S\n",
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"elements": [
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"density_atomic": 0.0555694164035942,
"volume": 233.94163267043356,
"volume_molar": 10.83714955050435,
"formula_full": "Mg1 V4 S8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 166
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{
"id": "jvasp-51767",
"created_at": "2022-09-04T14:36:40.338208Z",
"updated_at": "2022-09-04T14:36:40.338232Z",
"structure_string": "Mn2 H4 S2 O10\n1.0\n3.069704 3.946828 -1.607439\n-3.069704 3.946828 1.607439\n0.115112 0.000000 7.809456\nMn H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.414052 0.149789 0.790717 H\n0.149789 0.414052 0.709283 H\n0.585948 0.850211 0.209283 H\n0.850211 0.585948 0.290717 H\n0.841488 0.841489 0.750000 S\n0.158512 0.158512 0.250000 S\n0.377316 0.162601 0.163127 O\n0.162601 0.377316 0.336873 O\n0.622684 0.837399 0.836873 O\n0.837399 0.622685 0.663127 O\n0.113176 0.782077 0.899446 O\n0.886824 0.217924 0.100554 O\n0.782076 0.113177 0.600554 O\n0.354442 0.354442 0.750000 O\n0.217924 0.886824 0.399446 O\n0.645558 0.645558 0.250000 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.943553759077863,
"density_atomic": 0.09439255839429289,
"volume": 190.69299853926097,
"volume_molar": 6.3798893286105764,
"formula_full": "Mn2 H4 S2 O10",
"formula_reduced": "MnH2SO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 15
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{
"id": "jvasp-107470",
"created_at": "2022-09-04T14:36:56.456690Z",
"updated_at": "2022-09-04T14:36:56.456711Z",
"structure_string": "Pm1 Ho1 Ru2\n1.0\n4.196460 -0.000000 2.422827\n1.398820 3.956461 2.422827\n-0.000000 -0.000000 4.845655\nPm Ho Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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],
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"formula_full": "Pm1 Ho1 Ru2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-86738",
"created_at": "2022-09-04T14:36:12.134374Z",
"updated_at": "2022-09-04T14:36:12.134409Z",
"structure_string": "Lu4 Ru8\n1.0\n5.207006 -0.000000 -0.000000\n-2.603503 4.509399 0.000000\n0.000000 0.000000 8.785178\nLu Ru\n4 8\ndirect\n0.333334 0.666667 0.432908 Lu\n0.666668 0.333333 0.567093 Lu\n0.666668 0.333333 0.932908 Lu\n0.333334 0.666667 0.067093 Lu\n0.171548 0.343095 0.750000 Ru\n0.171549 0.828452 0.750000 Ru\n0.343095 0.171548 0.250000 Ru\n0.828453 0.656906 0.250000 Ru\n0.656907 0.828452 0.750000 Ru\n0.000000 0.000000 0.000000 Ru\n0.828453 0.171548 0.250000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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"elements": [
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"formula_full": "Lu4 Ru8",
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},
{
"id": "jvasp-86136",
"created_at": "2022-09-04T14:36:07.821279Z",
"updated_at": "2022-09-04T14:36:07.821306Z",
"structure_string": "Lu4 Ru8\n1.0\n5.207008 -0.000000 0.000000\n-2.603504 4.509401 0.000000\n0.000000 0.000000 8.784902\nLu Ru\n4 8\ndirect\n0.333334 0.666667 0.432917 Lu\n0.666667 0.333333 0.567083 Lu\n0.666667 0.333333 0.932917 Lu\n0.333334 0.666667 0.067083 Lu\n0.171550 0.343099 0.750000 Ru\n0.171550 0.828450 0.750000 Ru\n0.343100 0.171550 0.250000 Ru\n0.828451 0.656900 0.250000 Ru\n0.656901 0.828450 0.750000 Ru\n0.000000 0.000000 0.000000 Ru\n0.828451 0.171550 0.250000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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},
{
"id": "jvasp-61484",
"created_at": "2022-09-04T14:35:49.638043Z",
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"structure_string": "Mn1 As2 O6\n1.0\n2.442297 -4.230183 -0.000000\n2.442297 4.230183 -0.000000\n0.000000 0.000000 4.665034\nMn As O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333334 0.666668 0.500000 As\n0.666668 0.333334 0.500000 As\n0.365678 0.000000 0.278349 O\n0.000000 0.365678 0.278349 O\n0.634323 0.634323 0.278349 O\n0.000001 0.634323 0.721650 O\n0.634323 0.000001 0.721650 O\n0.365678 0.365678 0.721650 O\n",
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"volume": 96.39232165847586,
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"formula_full": "Mn1 As2 O6",
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{
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"updated_at": "2022-09-04T14:37:01.190692Z",
"structure_string": "Pr2 Si4 Ru2\n1.0\n0.000000 4.514202 0.010247\n4.132199 0.000000 0.000000\n0.000000 -1.764645 -8.181721\nPr Si Ru\n2 4 2\ndirect\n0.588581 0.250000 0.200512 Pr\n0.411417 0.750000 0.799488 Pr\n0.328715 0.250000 0.507279 Si\n0.671283 0.750000 0.492721 Si\n0.038199 0.750000 0.092108 Si\n0.961800 0.250000 0.907892 Si\n0.120727 0.750000 0.387605 Ru\n0.879272 0.250000 0.612394 Ru\n",
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"spacegroup": 11
},
{
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"created_at": "2022-09-04T14:38:03.019829Z",
"updated_at": "2022-09-04T14:38:03.019846Z",
"structure_string": "Re2 Br2\n1.0\n1.531765 -2.653094 -0.000000\n1.531765 2.653094 -0.000000\n-0.000000 0.000000 8.883579\nRe Br\n2 2\ndirect\n0.333332 0.666665 0.324283 Re\n0.666665 0.333332 0.824283 Re\n0.333332 0.666665 0.050718 Br\n0.666665 0.333332 0.550718 Br\n",
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"density": 12.23993682583901,
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"formula_full": "Re2 Br2",
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}
]
}