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{
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"results": [
{
"id": "jvasp-52912",
"created_at": "2022-09-04T14:37:01.186297Z",
"updated_at": "2022-09-04T14:37:01.186322Z",
"structure_string": "Mg8 Ni4 H16\n1.0\n6.608645 3.189168 -2.865433\n-6.608645 3.189168 2.865433\n-0.007635 0.000000 6.473288\nMg Ni H\n8 4 16\ndirect\n0.776427 0.247073 0.582688 Mg\n0.247072 0.776427 0.917312 Mg\n0.223573 0.752928 0.417312 Mg\n0.752928 0.223573 0.082688 Mg\n0.968989 0.968990 0.750000 Mg\n0.031011 0.031011 0.250000 Mg\n0.468180 0.468181 0.750000 Mg\n0.531820 0.531820 0.250000 Mg\n0.349280 0.108131 0.078114 Ni\n0.108131 0.349281 0.421886 Ni\n0.650720 0.891869 0.921886 Ni\n0.891869 0.650720 0.578114 Ni\n0.890925 0.138755 0.930997 H\n0.138754 0.890926 0.569003 H\n0.308542 0.283389 0.060953 H\n0.283389 0.308542 0.439047 H\n0.691458 0.716612 0.939047 H\n0.716612 0.691459 0.560953 H\n0.464286 0.185846 0.875472 H\n0.485997 0.907977 0.696902 H\n0.535714 0.814155 0.124528 H\n0.814155 0.535714 0.375472 H\n0.514003 0.092024 0.303098 H\n0.092024 0.514003 0.196902 H\n0.861246 0.109075 0.430997 H\n0.907976 0.485998 0.803098 H\n0.185845 0.464287 0.624528 H\n0.109075 0.861246 0.069003 H\n",
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{
"id": "jvasp-119340",
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"structure_string": "Li6 Mn2 O1 F11\n1.0\n4.793635 -0.018756 1.429154\n-2.699124 4.696473 0.357818\n0.020839 0.029325 8.685617\nLi Mn O F\n6 2 1 11\ndirect\n0.144891 0.341960 0.060050 Li\n0.363016 0.407451 0.689086 Li\n0.633111 0.604285 0.336971 Li\n0.866020 0.145173 0.412078 Li\n0.824564 0.617225 0.930250 Li\n0.637690 0.132251 0.818812 Li\n0.164231 0.897561 0.568607 Mn\n0.335513 0.851887 0.180454 Mn\n0.410587 0.874721 0.374535 O\n0.553305 0.113421 0.614010 F\n0.453602 0.374690 0.874548 F\n0.727998 0.195241 0.043501 F\n0.767575 0.724412 0.530383 F\n0.073734 0.024961 0.218710 F\n0.243533 0.268685 0.470271 F\n0.554114 0.636057 0.135034 F\n0.076386 0.554236 0.705579 F\n0.945273 0.480748 0.278802 F\n0.254541 0.782756 0.980720 F\n0.952662 0.966700 0.768336 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Li-Mn-O",
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"density_atomic": 0.1026706178676897,
"volume": 194.7976978747098,
"volume_molar": 5.865495781627276,
"formula_full": "Li6 Mn2 O1 F11",
"formula_reduced": "Li6Mn2OF11",
"formula_anonymous": "AB2C6D11",
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"spacegroup": 5
},
{
"id": "jvasp-49767",
"created_at": "2022-09-04T14:36:59.954901Z",
"updated_at": "2022-09-04T14:36:59.954922Z",
"structure_string": "Ti2 O2\n1.0\n-2.846616 -0.000627 0.000695\n1.422756 2.465578 -0.001796\n-0.001351 -0.003252 -5.550879\nTi O\n2 2\ndirect\n0.666630 0.333230 0.002773 Ti\n0.333295 0.666562 0.502776 Ti\n0.999965 0.999902 0.752781 O\n-0.000038 -0.000105 0.252776 O\n",
"nsites": 4,
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"elements": [
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],
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"volume": 38.95420677246388,
"volume_molar": 5.8646929094480695,
"formula_full": "Ti2 O2",
"formula_reduced": "TiO",
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"energy_above_hull": 0.7370659166666669,
"spacegroup": 194
},
{
"id": "jvasp-44057",
"created_at": "2022-09-04T14:36:52.654471Z",
"updated_at": "2022-09-04T14:36:52.654485Z",
"structure_string": "Li2 V2 B2 O6\n1.0\n4.496961 -0.000720 0.015497\n-2.116734 4.731081 -0.029819\n-1.917283 -1.618170 5.494222\nLi V B O\n2 2 2 6\ndirect\n0.443271 0.377906 0.663864 Li\n0.556730 0.622094 0.336136 Li\n0.201803 0.760270 0.750130 V\n0.798198 0.239729 0.249870 V\n0.792991 0.101830 0.746285 B\n0.207010 0.898169 0.253715 B\n0.975569 0.291617 0.637828 O\n0.626990 0.195358 0.873228 O\n0.718713 0.806294 0.708481 O\n0.281289 0.193705 0.291519 O\n0.373011 0.804641 0.126772 O\n0.024433 0.708383 0.362171 O\n",
"nsites": 12,
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],
"chemical_system": "B-Li-O-V",
"density": 3.3162810972522,
"density_atomic": 0.10268654021296246,
"volume": 116.86049578759885,
"volume_molar": 5.8645862909692275,
"formula_full": "Li2 V2 B2 O6",
"formula_reduced": "LiVBO3",
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"spacegroup": 2
},
{
"id": "jvasp-43007",
"created_at": "2022-09-04T14:38:16.254070Z",
"updated_at": "2022-09-04T14:38:16.254082Z",
"structure_string": "Li2 Mn1 O2\n1.0\n5.132862 -0.003804 0.010501\n2.967934 4.187798 -0.010501\n-4.358937 -1.494625 2.261011\nLi Mn O\n2 1 2\ndirect\n0.301374 0.801377 0.500000 Li\n0.698622 0.198625 0.500000 Li\n-0.000001 0.500001 0.500000 Mn\n0.355075 0.355077 -0.000000 O\n0.644923 0.644925 -0.000000 O\n",
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],
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"volume": 48.6912106598848,
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"formula_full": "Li2 Mn1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-40698",
"created_at": "2022-09-04T14:37:54.862976Z",
"updated_at": "2022-09-04T14:37:54.863002Z",
"structure_string": "Li6 Mn5 Co1 O12\n1.0\n5.044339 -0.009975 0.198739\n-2.161245 -4.561866 -0.127897\n-1.482593 0.414646 -10.199827\nLi Mn Co O\n6 5 1 12\ndirect\n0.718158 0.976039 0.214454 Li\n0.056461 0.653042 0.219616 Li\n0.626907 0.698836 0.786365 Li\n0.281842 0.023960 0.785547 Li\n0.373092 0.301163 0.213636 Li\n0.943539 0.346957 0.780385 Li\n0.669337 0.332876 0.000194 Mn\n0.831447 0.668402 0.500012 Mn\n0.500000 -0.000001 0.500000 Mn\n0.330662 0.667123 0.999806 Mn\n0.168553 0.331597 0.499989 Mn\n0.000000 0.000000 0.000000 Co\n0.759379 0.962599 0.396003 O\n0.996654 0.296519 0.116863 O\n0.863968 0.332777 0.592909 O\n0.666381 0.042872 0.884444 O\n0.333619 0.957127 0.115557 O\n0.427453 0.293385 0.395851 O\n0.660449 0.620487 0.116877 O\n0.339551 0.379512 0.883123 O\n0.572547 0.706614 0.604150 O\n0.240621 0.037401 0.603997 O\n0.136032 0.667222 0.407092 O\n0.003345 0.703481 0.883137 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.10270561391752277,
"volume": 233.67758669232123,
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"formula_full": "Li6 Mn5 Co1 O12",
"formula_reduced": "Li6Mn5CoO12",
"formula_anonymous": "AB5C6D12",
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},
{
"id": "jvasp-9931",
"created_at": "2022-09-04T14:38:12.881119Z",
"updated_at": "2022-09-04T14:38:12.881150Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.007200 -0.012049 -2.880943\n-3.329213 4.720397 -0.015238\n-0.008757 0.012118 5.776886\nZn Fe O\n2 4 8\ndirect\n0.250054 0.125029 0.875003 Zn\n0.749947 0.874971 0.124998 Zn\n0.500001 0.000000 0.500001 Fe\n0.499999 0.500000 0.500000 Fe\n0.000001 0.500001 0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.026726 0.736645 0.263376 O\n0.473257 0.736642 0.709906 O\n0.473241 0.736601 0.263356 O\n0.973277 0.709911 0.736638 O\n0.526761 0.263400 0.736646 O\n0.526743 0.263358 0.290095 O\n0.026721 0.290089 0.263363 O\n0.973276 0.263357 0.736627 O\n",
"nsites": 14,
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],
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"formula_full": "Zn2 Fe4 O8",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-10855",
"created_at": "2022-09-04T14:37:07.850928Z",
"updated_at": "2022-09-04T14:37:07.850948Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.776870 -0.002268 -0.001757\n-2.885553 5.003640 -0.001136\n-2.887003 -1.664117 4.718120\nZn Fe O\n2 4 8\ndirect\n0.749997 0.874998 0.125001 Zn\n0.250003 0.125000 0.874997 Zn\n0.500000 -0.000001 0.500000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.499999 0.499999 Fe\n-0.000000 0.499999 0.500000 Fe\n0.526787 0.263388 0.290090 O\n0.973208 0.263306 0.736590 O\n0.526798 0.263404 0.736696 O\n0.026797 0.290095 0.263390 O\n0.473201 0.736594 0.263302 O\n0.026791 0.736693 0.263409 O\n0.973202 0.709903 0.736609 O\n0.473212 0.736611 0.709908 O\n",
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"formula_full": "Zn2 Fe4 O8",
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},
{
"id": "jvasp-12217",
"created_at": "2022-09-04T14:38:10.809650Z",
"updated_at": "2022-09-04T14:38:10.809674Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.002616 0.000000 2.888261\n1.667538 4.716511 2.888261\n0.000000 0.000000 5.776523\nZn Fe O\n2 4 8\ndirect\n0.875001 0.875000 0.874999 Zn\n0.125000 0.125000 0.125000 Zn\n0.500001 0.500000 0.499999 Fe\n0.500000 -0.000000 0.499999 Fe\n0.000000 0.500000 0.500000 Fe\n0.500001 0.500000 -0.000000 Fe\n0.736637 0.290091 0.736635 O\n0.736637 0.736636 0.736635 O\n0.263364 0.263364 0.709909 O\n0.263364 0.709909 0.263363 O\n0.263364 0.263364 0.263363 O\n0.736637 0.736636 0.290090 O\n0.290091 0.736636 0.736635 O\n0.709910 0.263364 0.263363 O\n",
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{
"id": "jvasp-62775",
"created_at": "2022-09-04T14:36:16.935715Z",
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"structure_string": "U2 Co8 B8\n1.0\n5.004460 0.000000 0.000000\n0.000000 5.004460 -0.000000\n0.000000 0.000000 6.997027\nU Co B\n2 8 8\ndirect\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.247007 0.500000 0.358783 Co\n0.000000 0.747007 0.858783 Co\n0.000000 0.252993 0.858783 Co\n0.752993 0.500000 0.358783 Co\n0.747007 0.000000 0.141217 Co\n0.500000 0.247007 0.641217 Co\n0.500000 0.752993 0.641217 Co\n0.252993 0.000000 0.141217 Co\n0.827153 0.500000 0.654921 B\n0.500000 0.827153 0.345079 B\n0.500000 0.172847 0.345079 B\n0.672847 0.000000 0.845079 B\n0.327153 0.000000 0.845079 B\n0.000000 0.327153 0.154921 B\n0.000000 0.672847 0.154921 B\n0.172847 0.500000 0.654921 B\n",
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{
"id": "jvasp-49855",
"created_at": "2022-09-04T14:36:45.642324Z",
"updated_at": "2022-09-04T14:36:45.642337Z",
"structure_string": "Li8 Bi1 O6\n1.0\n5.602616 -0.000000 0.000000\n-2.801309 1.617336 5.371010\n2.801309 -4.852007 0.000000\nLi Bi O\n8 1 6\ndirect\n0.098620 0.367124 0.494307 Li\n0.505694 0.632876 0.225801 Li\n0.225802 0.632876 0.901379 Li\n0.358471 0.075413 0.358471 Li\n0.641530 0.924587 0.641529 Li\n0.774199 0.367124 0.098620 Li\n0.494307 0.367124 0.774199 Li\n0.901380 0.632876 0.505693 Li\n0.000000 0.000000 0.000000 Bi\n0.244590 0.739338 0.600876 O\n0.399124 0.260662 0.106127 O\n0.106127 0.260662 0.755411 O\n0.893874 0.739338 0.244589 O\n0.600877 0.739338 0.893873 O\n0.755411 0.260662 0.399124 O\n",
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},
{
"id": "jvasp-54991",
"created_at": "2022-09-04T14:37:07.263750Z",
"updated_at": "2022-09-04T14:37:07.263768Z",
"structure_string": "Ho1 B6\n1.0\n4.084315 0.000000 -0.000000\n-0.000000 4.084315 -0.000000\n0.000000 0.000000 4.084315\nHo B\n1 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.198511 0.499999 0.499999 B\n0.499999 0.801488 0.499999 B\n0.499999 0.198511 0.499999 B\n0.801488 0.499999 0.499999 B\n0.499999 0.499999 0.198511 B\n0.499999 0.499999 0.801488 B\n",
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],
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"volume": 68.13302762765595,
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"formula_full": "Ho1 B6",
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}
]
}