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{
"id": "jvasp-120516",
"created_at": "2022-09-04T14:38:52.485399Z",
"updated_at": "2022-09-04T14:38:52.485423Z",
"structure_string": "Na8 Ca4 Si2 P8\n1.0\n9.094383 -0.012606 0.164673\n-4.506472 7.899347 0.164673\n0.000508 0.000873 6.957960\nNa Ca Si P\n8 4 2 8\ndirect\n0.474266 0.942949 0.389212 Na\n0.942948 0.474265 0.889212 Na\n0.863638 0.719728 0.179357 Na\n0.283481 0.133450 0.227669 Na\n0.850949 0.140505 0.204483 Na\n0.133450 0.283481 0.727669 Na\n0.719728 0.863638 0.679357 Na\n0.140506 0.850950 0.704483 Na\n0.529641 0.479642 0.884918 Ca\n0.528142 0.052940 0.890431 Ca\n0.052941 0.528142 0.390431 Ca\n0.479642 0.529641 0.384918 Ca\n0.662849 0.329929 0.499945 Si\n0.329929 0.662849 -0.000055 Si\n0.390542 0.201528 0.624167 P\n0.659186 0.335169 0.169505 P\n0.335169 0.659186 0.669505 P\n0.201529 0.390542 0.124167 P\n0.610073 0.802864 0.089346 P\n0.201544 0.807099 0.104956 P\n0.802864 0.610073 0.589346 P\n0.807098 0.201543 0.604956 P\n",
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{
"id": "jvasp-119696",
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"structure_string": "Li2 Fe4 O6\n1.0\n2.882211 -0.000108 0.000212\n0.000166 4.991978 0.040643\n-0.000612 -0.142016 7.288945\nLi Fe O\n2 4 6\ndirect\n0.500003 0.499739 0.490927 Li\n-0.000019 0.000293 0.509076 Li\n0.000007 0.678432 0.177378 Fe\n0.499992 0.821562 0.822620 Fe\n0.500017 0.151123 0.176129 Fe\n-0.000011 0.348877 0.823869 Fe\n0.499999 0.526959 0.008031 O\n0.000001 0.973037 0.991967 O\n0.499984 0.149957 0.682105 O\n-0.000013 0.680660 0.673808 O\n0.500012 0.819341 0.326187 O\n0.000018 0.350039 0.317897 O\n",
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{
"id": "jvasp-120440",
"created_at": "2022-09-04T14:38:52.489217Z",
"updated_at": "2022-09-04T14:38:52.489246Z",
"structure_string": "K4 Al2 O2 F10\n1.0\n5.961241 0.031391 0.000000\n-1.081109 5.862472 0.000000\n-0.000000 -0.000000 7.453448\nK Al O F\n4 2 2 10\ndirect\n0.033404 0.498057 0.250000 K\n0.501942 0.966596 0.750000 K\n0.966596 0.501942 0.750000 K\n0.498058 0.033404 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.559762 0.559762 0.250000 O\n0.440238 0.440238 0.750000 O\n0.763271 0.763271 -0.006441 F\n0.236728 0.236728 0.006441 F\n0.763271 0.763271 0.506441 F\n0.236728 0.236728 0.493559 F\n0.803122 0.196878 0.500000 F\n0.196878 0.803122 0.500000 F\n0.803122 0.196878 -0.000000 F\n-0.005104 -0.005104 0.250000 F\n0.196878 0.803122 -0.000000 F\n0.005104 0.005104 0.750000 F\n",
"nsites": 18,
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"elements": [
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"formula_full": "K4 Al2 O2 F10",
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"spacegroup": 63
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{
"id": "jvasp-116354",
"created_at": "2022-09-04T14:38:52.491658Z",
"updated_at": "2022-09-04T14:38:52.491690Z",
"structure_string": "Na1 Hg1\n1.0\n5.206188 -0.000000 -0.000000\n-2.603094 4.508691 0.000000\n0.000000 0.000000 3.174534\nNa Hg\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.333334 0.666667 0.000000 Hg\n",
"nsites": 2,
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{
"id": "jvasp-118594",
"created_at": "2022-09-04T14:38:52.492366Z",
"updated_at": "2022-09-04T14:38:52.492386Z",
"structure_string": "La1 N2\n1.0\n4.368098 0.000000 0.379979\n0.000000 3.444065 0.000000\n0.208622 0.000000 3.395031\nLa N\n1 2\ndirect\n0.466674 0.000000 -0.200035 La\n-0.138234 0.000000 0.194336 N\n0.071561 0.000000 0.405700 N\n",
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{
"id": "jvasp-119707",
"created_at": "2022-09-04T14:38:52.495912Z",
"updated_at": "2022-09-04T14:38:52.495935Z",
"structure_string": "La1 Mo6 Se8\n1.0\n6.840362 0.003199 0.165950\n0.162051 6.838443 0.165950\n0.003274 0.003199 6.842373\nLa Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 La\n0.761030 0.438433 0.576616 Mo\n0.438432 0.576616 0.761030 Mo\n0.576616 0.761030 0.438433 Mo\n0.423383 0.238970 0.561567 Mo\n0.561567 0.423384 0.238969 Mo\n0.238969 0.561567 0.423384 Mo\n0.622161 0.246265 0.880694 Se\n0.880694 0.622163 0.246264 Se\n0.757605 0.757606 0.757606 Se\n0.246264 0.880695 0.622163 Se\n0.753735 0.119305 0.377837 Se\n0.242394 0.242394 0.242394 Se\n0.119305 0.377837 0.753735 Se\n0.377838 0.753735 0.119305 Se\n",
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"density_atomic": 0.04686653648627764,
"volume": 320.05778802092505,
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"formula_full": "La1 Mo6 Se8",
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"spacegroup": 148
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{
"id": "jvasp-119440",
"created_at": "2022-09-04T14:38:52.501551Z",
"updated_at": "2022-09-04T14:38:52.501562Z",
"structure_string": "Y20 Cd6 Ru2\n1.0\n9.596412 -0.000000 0.000000\n-4.798206 8.310737 0.000000\n-0.000000 -0.000000 9.733806\nY Cd Ru\n20 6 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.082497 0.541249 0.750000 Y\n0.458751 0.917503 0.750000 Y\n0.458751 0.541249 0.750000 Y\n0.917503 0.458752 0.250000 Y\n0.541248 0.082497 0.250000 Y\n0.541248 0.458752 0.250000 Y\n0.209606 0.419213 0.059626 Y\n0.209606 0.790394 0.059626 Y\n0.419213 0.209606 0.940374 Y\n0.580787 0.790394 0.059626 Y\n0.790394 0.209606 0.940374 Y\n0.790394 0.580787 0.940374 Y\n0.209606 0.790394 0.440374 Y\n0.209606 0.419213 0.440374 Y\n0.580787 0.790394 0.440374 Y\n0.000000 0.000000 0.000000 Y\n0.790394 0.580787 0.559626 Y\n0.419213 0.209606 0.559626 Y\n0.790394 0.209606 0.559626 Y\n0.884308 0.115692 0.250000 Cd\n0.884308 0.768618 0.250000 Cd\n0.231382 0.115692 0.250000 Cd\n0.115691 0.884309 0.750000 Cd\n0.115692 0.231382 0.750000 Cd\n0.768617 0.884309 0.750000 Cd\n0.333333 0.666667 0.250000 Ru\n0.666666 0.333333 0.750000 Ru\n",
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],
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{
"id": "jvasp-116789",
"created_at": "2022-09-04T14:38:52.506260Z",
"updated_at": "2022-09-04T14:38:52.506275Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n4.697962 0.016434 0.000000\n-0.115497 6.572319 0.000000\n-0.000000 -0.000000 6.570332\nFe Mo Cl O\n2 2 2 8\ndirect\n0.234988 0.257546 0.250000 Fe\n0.765010 0.742454 0.750000 Fe\n-0.000023 0.248302 0.750000 Mo\n0.000022 0.751698 0.250000 Mo\n0.727408 0.227526 0.250000 Cl\n0.272590 0.772473 0.750000 Cl\n0.222642 0.973006 0.250000 O\n0.777357 0.026994 0.750000 O\n0.231132 0.538245 0.250000 O\n0.768867 0.461755 0.750000 O\n0.774090 0.741669 0.468176 O\n0.774090 0.741669 0.031823 O\n0.225909 0.258331 0.968176 O\n0.225909 0.258331 0.531823 O\n",
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],
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"density": 4.112615670479408,
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"volume": 202.88135928444754,
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"formula_full": "Fe2 Mo2 Cl2 O8",
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{
"id": "jvasp-119986",
"created_at": "2022-09-04T14:38:52.506604Z",
"updated_at": "2022-09-04T14:38:52.506632Z",
"structure_string": "Be1 Pd1 Se1\n1.0\n4.246445 -0.000000 0.000000\n-2.123222 3.677529 -0.000000\n0.000000 -0.000000 3.860917\nBe Pd Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.333334 0.666666 0.000000 Pd\n0.666667 0.333333 0.000000 Se\n",
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},
{
"id": "jvasp-120230",
"created_at": "2022-09-04T14:38:52.511203Z",
"updated_at": "2022-09-04T14:38:52.511237Z",
"structure_string": "H1 Pb1 O2\n1.0\n3.651409 0.000000 -0.000000\n0.000000 3.651409 0.000000\n-0.000000 0.000000 4.236248\nH Pb O\n1 1 2\ndirect\n0.500001 0.500001 0.671613 H\n0.000000 0.000000 0.968066 Pb\n0.000000 0.000000 0.465293 O\n0.500001 0.500001 0.905030 O\n",
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{
"id": "jvasp-111653",
"created_at": "2022-09-04T14:38:52.511987Z",
"updated_at": "2022-09-04T14:38:52.512016Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842429 -0.017609 0.041628\n0.029392 4.977539 0.130239\n-0.205899 -0.198308 14.019817\nLi Mn Co O\n7 2 3 12\ndirect\n0.000111 0.340349 0.175585 Li\n0.499802 0.161337 0.344408 Li\n0.999824 0.993363 0.493643 Li\n0.499924 0.839266 0.657221 Li\n0.000033 0.662950 0.826690 Li\n0.500106 0.496820 0.000080 Li\n-0.000089 0.668411 0.340547 Li\n0.000082 0.000196 -0.002453 Mn\n0.500075 0.824714 0.172691 Mn\n-0.000031 0.335549 0.666599 Co\n0.500031 0.164078 0.831816 Co\n0.499922 0.504935 0.497613 Co\n0.500121 0.849414 0.918536 O\n0.500055 0.144572 0.074809 O\n0.000039 0.987605 0.239492 O\n0.499881 0.815758 0.424782 O\n-0.000090 0.638098 0.581668 O\n0.499960 0.469896 0.747903 O\n0.000014 0.306043 0.912539 O\n0.500095 0.523812 0.240663 O\n-0.000044 0.350120 0.427694 O\n0.499992 0.200988 0.590219 O\n0.000044 0.028699 0.754109 O\n0.000137 0.693027 0.083150 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-119722",
"created_at": "2022-09-04T14:38:52.514283Z",
"updated_at": "2022-09-04T14:38:52.514309Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.755915 -0.019910 -0.000069\n0.019749 6.058969 -0.000005\n0.000104 0.000006 8.648422\nLi Mn O F\n4 8 12 4\ndirect\n0.969146 -0.000031 0.024198 Li\n0.469146 -0.000031 0.225802 Li\n0.530855 0.500032 0.524198 Li\n0.030854 0.500032 0.725802 Li\n0.500000 0.750001 0.875001 Mn\n0.500000 0.250000 0.875000 Mn\n0.251430 0.000021 0.615482 Mn\n0.748570 0.499980 0.134518 Mn\n0.000000 0.250000 0.375000 Mn\n0.248569 0.499980 0.115483 Mn\n0.751431 0.000021 0.634517 Mn\n0.000000 0.750000 0.375000 Mn\n0.998516 0.214104 0.599649 O\n0.998450 0.785933 0.599647 O\n0.498450 0.785933 0.650353 O\n0.498515 0.214105 0.650351 O\n0.001485 0.285896 0.150352 O\n0.501551 0.714068 0.099647 O\n0.200525 0.000037 0.364506 O\n0.501485 0.285896 0.099649 O\n0.700525 0.000038 0.885493 O\n0.299474 0.499964 0.864506 O\n0.799474 0.499963 0.385494 O\n0.001550 0.714068 0.150354 O\n0.214754 -0.000055 0.881667 F\n0.714754 -0.000056 0.368332 F\n0.285246 0.500056 0.381668 F\n0.785246 0.500057 0.868332 F\n",
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"formula_full": "Li4 Mn8 O12 F4",
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]
}