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{
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{
"id": "jvasp-116803",
"created_at": "2022-09-04T14:38:43.280210Z",
"updated_at": "2022-09-04T14:38:43.280231Z",
"structure_string": "Y3 Fe6 O12\n1.0\n3.484973 -0.016000 -0.023158\n1.737489 3.020997 -0.023158\n-0.219191 -0.126122 24.238888\nY Fe O\n3 6 12\ndirect\n0.309088 0.309090 0.658302 Y\n0.000000 0.000000 0.000000 Y\n0.690911 0.690912 0.341698 Y\n0.373524 0.373525 0.462911 Fe\n0.675281 0.675282 0.123993 Fe\n0.324718 0.324719 0.876007 Fe\n0.015832 0.015832 0.217963 Fe\n-0.015832 -0.015831 0.782037 Fe\n0.626475 0.626476 0.537089 Fe\n0.010114 0.010114 0.130254 O\n0.669168 0.669170 0.043210 O\n0.977838 0.977840 0.700908 O\n0.681080 0.681082 0.212318 O\n0.290287 0.290288 0.537023 O\n0.022161 0.022162 0.299092 O\n0.318919 0.318920 0.787682 O\n0.330831 0.330832 0.956790 O\n0.639242 0.639244 0.614989 O\n-0.010114 -0.010114 0.869746 O\n0.709712 0.709714 0.462977 O\n0.360757 0.360758 0.385011 O\n",
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{
"id": "jvasp-59198",
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"updated_at": "2022-09-04T14:38:13.773760Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n6.850737 -0.032384 -1.661147\n-3.635366 5.806700 -1.661147\n0.014064 0.025256 8.292629\nBa Mn O\n2 4 16\ndirect\n0.875000 0.125001 0.250000 Ba\n0.124999 0.875001 0.750000 Ba\n0.572030 0.427970 0.250000 Mn\n0.177970 0.822030 0.250000 Mn\n0.427970 0.572031 0.750000 Mn\n0.822030 0.177971 0.750000 Mn\n0.936385 0.131849 0.919825 O\n0.212022 0.516560 0.580174 O\n0.649985 0.640368 0.698770 O\n0.941598 0.451217 0.801230 O\n0.359632 0.350015 0.801230 O\n0.131848 0.936385 0.419825 O\n0.058402 0.548785 0.198770 O\n0.640368 0.649986 0.198770 O\n0.451215 0.941598 0.301229 O\n0.483440 0.787978 0.919825 O\n0.868152 0.063616 0.580174 O\n0.787977 0.483442 0.419825 O\n0.063615 0.868152 0.080174 O\n0.516559 0.212023 0.080174 O\n0.350014 0.359633 0.301230 O\n0.548785 0.058403 0.698770 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.7818809012617156,
"density_atomic": 0.06677141584548986,
"volume": 329.482304986738,
"volume_molar": 9.019040084360846,
"formula_full": "Ba2 Mn4 O16",
"formula_reduced": "BaMn2O8",
"formula_anonymous": "AB2C8",
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"spacegroup": 70
},
{
"id": "jvasp-48268",
"created_at": "2022-09-04T14:35:58.317857Z",
"updated_at": "2022-09-04T14:35:58.317872Z",
"structure_string": "Li1 Co3 O6\n1.0\n4.222495 -2.437859 0.000447\n4.218588 2.431090 0.000223\n-1.407444 0.812588 4.750398\nLi Co O\n1 3 6\ndirect\n0.666668 0.666667 -0.000000 Li\n0.497198 0.005608 0.500001 Co\n0.166667 0.666668 0.500000 Co\n0.836138 0.327726 0.500001 Co\n0.240804 0.994160 0.704887 O\n0.092530 0.339175 0.295113 O\n0.765039 0.994160 0.295113 O\n0.568295 0.339175 0.704887 O\n0.438580 0.666668 0.299960 O\n0.894755 0.666668 0.700041 O\n",
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"elements": [
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],
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"density": 4.758304685572211,
"density_atomic": 0.10243615303634598,
"volume": 97.62178394625812,
"volume_molar": 5.878921241666747,
"formula_full": "Li1 Co3 O6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 12
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{
"id": "jvasp-29231",
"created_at": "2022-09-04T14:35:53.369767Z",
"updated_at": "2022-09-04T14:35:53.369779Z",
"structure_string": "Mg3 P2 H16 O16\n1.0\n4.609940 -0.002900 -0.730138\n-1.682606 7.781641 -2.239064\n-0.023015 0.093756 8.269776\nMg P H O\n3 2 16 16\ndirect\n0.000000 0.387080 0.612921 Mg\n-0.000000 0.612920 0.387080 Mg\n0.000000 0.000000 0.000000 Mg\n0.385028 0.314240 0.314240 P\n0.614972 0.685761 0.685761 P\n0.489700 0.827853 0.429947 H\n0.489700 0.429947 0.827854 H\n0.636247 0.207887 0.043465 H\n0.363753 0.956536 0.792114 H\n0.363753 0.792113 0.956536 H\n0.718139 0.178465 0.749141 H\n0.959712 0.318315 0.061259 H\n0.040288 0.938741 0.681685 H\n0.040288 0.681685 0.938742 H\n0.959712 0.061259 0.318315 H\n0.510300 0.570053 0.172147 H\n0.281862 0.250860 0.821536 H\n0.281861 0.821535 0.250860 H\n0.510301 0.172147 0.570054 H\n0.718138 0.749141 0.178465 H\n0.636248 0.043465 0.207887 H\n0.190710 0.015094 0.785547 O\n0.190708 0.785546 0.015094 O\n0.621138 0.842814 0.842814 O\n0.378862 0.157187 0.157187 O\n0.285923 0.602255 0.602255 O\n0.226919 0.441560 0.244283 O\n0.773082 0.558440 0.755718 O\n0.226919 0.244283 0.441561 O\n0.773081 0.755718 0.558440 O\n0.809292 0.214454 0.984907 O\n0.715856 0.174555 0.628215 O\n0.284145 0.371786 0.825446 O\n0.715855 0.628214 0.174555 O\n0.809291 0.984906 0.214454 O\n0.714077 0.397746 0.397746 O\n0.284144 0.825445 0.371786 O\n",
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],
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"formula_full": "Mg3 P2 H16 O16",
"formula_reduced": "Mg3P2(HO)16",
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},
{
"id": "jvasp-37100",
"created_at": "2022-09-04T14:38:01.279768Z",
"updated_at": "2022-09-04T14:38:01.279788Z",
"structure_string": "Sc2 C2\n1.0\n1.970181 -3.412455 0.000000\n1.970181 3.412455 0.000000\n-0.000000 0.000000 4.592980\nSc C\n2 2\ndirect\n0.666667 0.333332 0.562508 Sc\n0.333332 0.666667 0.062508 Sc\n0.666667 0.333332 0.062492 C\n0.333332 0.666667 0.562492 C\n",
"nsites": 4,
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"volume": 61.75862375784485,
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"formula_full": "Sc2 C2",
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"spacegroup": 194
},
{
"id": "jvasp-41953",
"created_at": "2022-09-04T14:37:47.589022Z",
"updated_at": "2022-09-04T14:37:47.589043Z",
"structure_string": "Be1 Fe2 Si1\n1.0\n-0.000000 2.698917 2.698917\n2.698917 -0.000000 2.698917\n2.698917 2.698917 -0.000000\nBe Fe Si\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.500001 0.500001 0.500001 Fe\n0.000000 0.000000 0.000000 Fe\n0.750001 0.750001 0.750001 Si\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.283729668329894,
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"volume": 39.31864857826131,
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"formula_full": "Be1 Fe2 Si1",
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"spacegroup": 225
},
{
"id": "jvasp-54863",
"created_at": "2022-09-04T14:37:52.697938Z",
"updated_at": "2022-09-04T14:37:52.697954Z",
"structure_string": "Ho1 Si2 Rh3\n1.0\n2.757085 -4.775411 -0.000000\n2.757085 4.775411 -0.000000\n0.000000 -0.000000 3.675772\nHo Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.666668 0.333334 0.000000 Si\n0.333334 0.666668 0.000000 Si\n0.000001 0.500000 0.500000 Rh\n0.500000 0.000001 0.500000 Rh\n0.500001 0.500001 0.500000 Rh\n",
"nsites": 6,
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"elements": [
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"formula_anonymous": "AB2C3",
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},
{
"id": "jvasp-86022",
"created_at": "2022-09-04T14:36:00.923380Z",
"updated_at": "2022-09-04T14:36:00.923395Z",
"structure_string": "Cr2 Ag1 Bi1 O8\n1.0\n4.746238 0.000000 -1.870408\n-0.737095 4.688652 -1.870408\n-0.036164 -0.042294 6.865322\nCr Ag Bi O\n2 1 1 8\ndirect\n0.250001 0.750000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.750001 0.250000 0.500000 Ag\n0.500001 0.500000 -0.000000 Bi\n0.928994 0.543242 0.339678 O\n0.321658 0.207345 0.153182 O\n0.203565 0.071008 0.660322 O\n0.456759 0.589315 0.660322 O\n0.792657 0.168476 0.846818 O\n0.410686 0.796436 0.339678 O\n0.054163 0.678343 0.846818 O\n0.831527 0.945839 0.153182 O\n",
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],
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"volume": 152.0262394126422,
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"formula_anonymous": "ABC2D8",
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},
{
"id": "jvasp-86620",
"created_at": "2022-09-04T14:36:07.417113Z",
"updated_at": "2022-09-04T14:36:07.417147Z",
"structure_string": "Cr2 Ag1 Bi1 O8\n1.0\n4.746238 0.000000 -1.870408\n-0.737095 4.688652 -1.870408\n-0.036164 -0.042294 6.865322\nCr Ag Bi O\n2 1 1 8\ndirect\n0.250001 0.750000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.750001 0.250000 0.500000 Ag\n0.500001 0.500000 -0.000000 Bi\n0.928994 0.543242 0.339678 O\n0.321658 0.207345 0.153182 O\n0.203565 0.071008 0.660322 O\n0.456759 0.589315 0.660322 O\n0.792657 0.168476 0.846818 O\n0.410686 0.796436 0.339678 O\n0.054163 0.678343 0.846818 O\n0.831527 0.945839 0.153182 O\n",
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{
"id": "jvasp-40649",
"created_at": "2022-09-04T14:38:00.990256Z",
"updated_at": "2022-09-04T14:38:00.990283Z",
"structure_string": "Li4 Mn3 Co2 Ni3 O16\n1.0\n-5.694845 -0.000324 0.000061\n2.847107 4.895283 -0.037695\n-0.000079 -0.178659 -9.158331\nLi Mn Co Ni O\n4 3 2 3 16\ndirect\n0.669951 0.339923 0.896114 Li\n0.998798 0.997616 0.995031 Li\n0.995223 0.990468 0.497176 Li\n0.332732 0.665482 0.398398 Li\n0.339090 0.169725 0.213506 Mn\n0.830616 0.169726 0.213506 Mn\n0.169207 0.338435 0.713245 Mn\n0.665572 0.331166 0.487192 Co\n0.336710 0.673443 0.983068 Co\n0.659377 0.829147 0.712623 Ni\n0.830638 0.661296 0.212354 Ni\n0.169749 0.829146 0.712622 Ni\n0.167623 0.335264 0.102155 O\n0.175961 0.846179 0.095145 O\n0.332871 0.665759 0.608718 O\n0.476455 0.518436 0.842623 O\n0.041959 0.518434 0.842623 O\n0.831913 0.663847 0.593580 O\n0.957825 0.472332 0.345799 O\n0.518175 0.036374 0.339072 O\n0.838788 0.168384 0.597651 O\n-0.001631 -0.003241 0.805842 O\n-0.000508 -0.000990 0.308112 O\n0.666811 0.333637 0.107162 O\n0.481546 0.963113 0.845918 O\n0.329576 0.168384 0.597650 O\n0.514487 0.472330 0.345800 O\n0.670193 0.846180 0.095146 O\n",
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},
{
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"created_at": "2022-09-04T14:38:15.683999Z",
"updated_at": "2022-09-04T14:38:15.684013Z",
"structure_string": "Ti2 Fe1 S4\n1.0\n3.260489 0.000000 -0.865834\n-0.695225 5.253664 -2.618023\n0.012772 -0.003245 6.620062\nTi Fe S\n2 1 4\ndirect\n0.255698 0.245633 0.511398 Ti\n0.744300 0.754367 0.488603 Ti\n0.000000 0.000000 0.000000 Fe\n0.882272 0.209210 0.764545 S\n0.117727 0.790790 0.235456 S\n0.376485 0.710146 0.752975 S\n0.623513 0.289854 0.247026 S\n",
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],
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"volume": 113.42688712782859,
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"formula_full": "Ti2 Fe1 S4",
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"spacegroup": 12
},
{
"id": "jvasp-18699",
"created_at": "2022-09-04T14:35:45.200752Z",
"updated_at": "2022-09-04T14:35:45.200779Z",
"structure_string": "Dy1 Si2 Rh3\n1.0\n2.761278 -4.782674 -0.000000\n2.761278 4.782674 0.000000\n0.000000 -0.000000 3.676654\nDy Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n",
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"volume": 97.1099362712655,
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"formula_full": "Dy1 Si2 Rh3",
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}
]
}