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{
"id": "jvasp-112768",
"created_at": "2022-09-04T14:38:43.533058Z",
"updated_at": "2022-09-04T14:38:43.533080Z",
"structure_string": "Na1 V4 Cd3 O12\n1.0\n5.276644 -0.007431 -0.017337\n-0.038479 5.331235 -0.017526\n0.025203 0.025438 7.536226\nNa V Cd O\n1 4 3 12\ndirect\n0.504898 0.531976 0.250023 Na\n0.996529 0.500786 0.005000 V\n0.503366 0.001438 0.496672 V\n0.996555 0.500792 0.494993 V\n0.503349 0.001424 0.003331 V\n0.998647 0.029399 0.249979 Cd\n0.490670 0.470456 0.750006 Cd\n0.006863 0.968082 0.749992 Cd\n0.063732 0.481990 0.250000 O\n0.426873 0.990281 0.250003 O\n0.711977 0.285816 0.034310 O\n0.793507 0.791192 0.458683 O\n0.293236 0.707849 0.536812 O\n0.711998 0.285831 0.465694 O\n0.293220 0.707852 0.963188 O\n0.207728 0.208491 0.539645 O\n0.577367 0.013910 0.750003 O\n0.793479 0.791167 0.041311 O\n0.207694 0.208464 0.960350 O\n0.918297 0.522819 0.749999 O\n",
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{
"id": "jvasp-116487",
"created_at": "2022-09-04T14:38:43.283523Z",
"updated_at": "2022-09-04T14:38:43.283551Z",
"structure_string": "U4 Si10 Os6\n1.0\n7.657862 0.000092 2.744234\n-1.409228 7.527080 2.744234\n-0.000434 -0.000523 5.799058\nU Si Os\n4 10 6\ndirect\n0.869170 0.594532 0.761377 U\n0.405468 0.130830 0.738622 U\n0.130830 0.405468 0.238622 U\n0.594532 0.869170 0.261377 U\n0.223351 0.776649 0.250000 Si\n0.776649 0.223351 0.750000 Si\n0.484648 0.515352 0.250000 Si\n0.515352 0.484648 0.750000 Si\n0.795194 0.204806 0.250000 Si\n0.261927 0.064390 0.336271 Si\n0.935609 0.738073 0.163729 Si\n0.738073 0.935610 0.663729 Si\n0.064391 0.261927 0.836271 Si\n0.204806 0.795195 0.749999 Si\n0.999772 0.000228 0.750000 Os\n0.252645 0.542876 0.636572 Os\n0.457125 0.747355 0.863427 Os\n0.747355 0.457124 0.363427 Os\n0.542875 0.252645 0.136572 Os\n0.000228 0.999772 0.249999 Os\n",
"nsites": 20,
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{
"id": "jvasp-116904",
"created_at": "2022-09-04T14:38:47.721282Z",
"updated_at": "2022-09-04T14:38:47.721315Z",
"structure_string": "Li2 Fe2 Si4 O12\n1.0\n4.974131 -0.060680 1.197386\n-0.297030 4.965625 1.197386\n-0.055723 -0.058437 10.391375\nLi Fe Si O\n2 2 4 12\ndirect\n0.859893 0.636888 0.334881 Li\n0.636888 0.859893 0.834881 Li\n0.771319 0.036654 0.506725 Fe\n0.036653 0.771320 0.006724 Fe\n-0.020410 0.357369 0.830824 Si\n0.563261 0.456499 0.662956 Si\n0.456498 0.563261 0.162956 Si\n0.357369 -0.020411 0.330824 Si\n0.133645 0.985454 0.467813 O\n0.350977 0.246193 0.209304 O\n0.246193 0.350977 0.709304 O\n0.698478 0.395158 0.515122 O\n0.714187 0.272460 0.776761 O\n0.603562 0.771969 0.665438 O\n0.771968 0.603562 0.165437 O\n0.395158 0.698479 0.015122 O\n0.656984 0.951938 0.360144 O\n0.951937 0.656984 0.860144 O\n0.985454 0.133645 0.967813 O\n0.272461 0.714188 0.276761 O\n",
"nsites": 20,
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"elements": [
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"volume": 257.1804302900402,
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"formula_full": "Li2 Fe2 Si4 O12",
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"spacegroup": 9
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{
"id": "jvasp-120610",
"created_at": "2022-09-04T14:38:47.743198Z",
"updated_at": "2022-09-04T14:38:47.743221Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.648586 0.000716 1.589415\n0.324983 4.707778 1.616331\n0.030236 0.004018 7.504356\nLi Mn Co O\n6 2 2 10\ndirect\n0.299855 0.509069 0.893226 Li\n0.489009 0.502548 0.498492 Li\n0.916645 0.510182 0.687845 Li\n0.106025 0.483196 0.313354 Li\n0.692184 0.496040 0.106866 Li\n0.204894 0.999261 0.591519 Li\n-0.000476 0.000592 0.999781 Mn\n0.604393 0.001937 0.790884 Mn\n0.798162 -0.001257 0.403224 Co\n0.398853 -0.001195 0.202029 Co\n0.343760 0.776849 0.040871 O\n0.050980 0.218008 0.158504 O\n0.251055 0.229931 0.769191 O\n0.657779 0.223273 0.952987 O\n0.827722 0.230101 0.557350 O\n0.464667 0.224141 0.342776 O\n0.567143 0.771157 0.650988 O\n0.747452 0.781347 0.245257 O\n0.147713 0.771451 0.433493 O\n0.932198 0.773382 0.861358 O\n",
"nsites": 20,
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"density_atomic": 0.1219712326143162,
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"formula_full": "Li6 Mn2 Co2 O10",
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"formula_anonymous": "ABC3D5",
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},
{
"id": "jvasp-119072",
"created_at": "2022-09-04T14:38:50.667867Z",
"updated_at": "2022-09-04T14:38:50.667895Z",
"structure_string": "Tb1 Mn4 Cu3 O12\n1.0\n5.923928 -0.000000 -2.094425\n-2.961964 5.130272 -2.094425\n-0.000000 -0.000000 6.283275\nTb Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000001 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.475476 0.177631 0.297845 O\n0.524525 0.822369 0.702155 O\n0.297845 0.120214 0.822369 O\n0.702156 0.879785 0.177632 O\n0.297845 0.475476 0.177631 O\n0.177631 0.297845 0.475476 O\n0.822370 0.297845 0.120215 O\n0.177631 0.702155 0.879786 O\n0.120215 0.822369 0.297846 O\n0.822370 0.702155 0.524525 O\n0.702155 0.524524 0.822370 O\n0.879786 0.177631 0.702155 O\n",
"nsites": 20,
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"density": 6.620235647839644,
"density_atomic": 0.10473546493163328,
"volume": 190.95728474643352,
"volume_molar": 5.749858239452118,
"formula_full": "Tb1 Mn4 Cu3 O12",
"formula_reduced": "TbMn4(CuO4)3",
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},
{
"id": "jvasp-119170",
"created_at": "2022-09-04T14:38:36.144901Z",
"updated_at": "2022-09-04T14:38:36.144927Z",
"structure_string": "Mg1 Cd3 C4 O12\n1.0\n4.765047 -0.012372 9.910251\n2.248938 4.200965 9.910251\n-0.020718 -0.012372 10.996287\nMg Cd C O\n1 3 4 12\ndirect\n0.500000 0.500001 0.499999 Mg\n0.000000 0.000000 0.000000 Cd\n0.754735 0.754736 0.754734 Cd\n0.245265 0.245266 0.245265 Cd\n0.870833 0.870835 0.870832 C\n0.376725 0.376726 0.376725 C\n0.129167 0.129167 0.129167 C\n0.623274 0.623276 0.623273 C\n0.361464 0.889887 0.618532 O\n0.848528 0.374301 0.164101 O\n0.889886 0.618535 0.361463 O\n0.374300 0.164103 0.848527 O\n0.638536 0.110115 0.381466 O\n0.381467 0.638537 0.110113 O\n0.110114 0.381468 0.638535 O\n0.625700 0.835899 0.151471 O\n0.164102 0.848529 0.374300 O\n0.835898 0.151473 0.625699 O\n0.151472 0.625701 0.835897 O\n0.618533 0.361466 0.889885 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.09025231275250419,
"volume": 221.6009694382604,
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"formula_full": "Mg1 Cd3 C4 O12",
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},
{
"id": "jvasp-112888",
"created_at": "2022-09-04T14:38:43.275936Z",
"updated_at": "2022-09-04T14:38:43.275957Z",
"structure_string": "Pb4 C4 O12\n1.0\n8.545417 -0.000000 0.000000\n0.000000 5.223941 0.003301\n-0.000000 -0.004180 6.081245\nPb C O\n4 4 12\ndirect\n0.416990 0.250036 0.244485 Pb\n0.916990 0.749963 0.255514 Pb\n0.583010 0.749963 0.755514 Pb\n0.083010 0.250036 0.744485 Pb\n0.762158 0.249976 0.090000 C\n0.262158 0.750024 0.409999 C\n0.237842 0.750024 0.909999 C\n0.737842 0.249976 0.590000 C\n0.185630 0.965620 0.408344 O\n0.685630 0.034380 0.091655 O\n0.814386 0.465566 0.591706 O\n0.314386 0.534434 0.908292 O\n0.185615 0.534434 0.408293 O\n0.414207 0.750006 0.399352 O\n0.585794 0.249994 0.600647 O\n0.085794 0.750006 0.899352 O\n0.314370 0.965620 0.908344 O\n0.914207 0.249994 0.100647 O\n0.685615 0.465566 0.091707 O\n0.814371 0.034380 0.591655 O\n",
"nsites": 20,
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],
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"density_atomic": 0.07367256368841603,
"volume": 271.47148135887005,
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"formula_full": "Pb4 C4 O12",
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},
{
"id": "jvasp-121995",
"created_at": "2022-09-04T14:38:50.880621Z",
"updated_at": "2022-09-04T14:38:50.880645Z",
"structure_string": "Nb8 B8 Os4\n1.0\n5.941985 0.000000 0.000000\n0.000000 5.941985 0.000000\n0.000000 0.000000 6.912102\nNb B Os\n8 8 4\ndirect\n0.664514 0.812938 0.500000 Nb\n0.335485 0.187061 0.500000 Nb\n0.835485 0.312939 -0.000000 Nb\n0.164515 0.687060 -0.000000 Nb\n0.812938 0.335485 0.500000 Nb\n0.187061 0.664514 0.500000 Nb\n0.312939 0.164515 -0.000000 Nb\n0.687060 0.835485 -0.000000 Nb\n0.612797 0.112798 0.750000 B\n0.387202 0.887201 0.750000 B\n0.112798 0.387202 0.250000 B\n0.887201 0.612797 0.250000 B\n0.612797 0.112798 0.250000 B\n0.112798 0.387202 0.750000 B\n0.387202 0.887201 0.250000 B\n0.887201 0.612797 0.750000 B\n0.500000 0.500000 0.779289 Os\n0.500000 0.500000 0.220711 Os\n0.000000 0.000000 0.720710 Os\n0.000000 0.000000 0.279289 Os\n",
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"volume": 244.04686916938067,
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"spacegroup": 128
},
{
"id": "jvasp-112885",
"created_at": "2022-09-04T14:38:44.222215Z",
"updated_at": "2022-09-04T14:38:44.222231Z",
"structure_string": "Cu4 P4 S12\n1.0\n5.232447 -0.000000 0.000000\n0.000000 5.232447 0.000000\n-0.000000 -0.000000 15.149568\nCu P S\n4 4 12\ndirect\n-0.000000 0.500000 0.250000 Cu\n0.500000 0.000000 0.750000 Cu\n-0.000000 0.500000 0.750000 Cu\n0.500000 0.000000 0.250000 Cu\n0.500000 0.500000 0.405171 P\n0.000000 0.000000 0.905171 P\n0.500000 0.500000 0.594830 P\n0.000000 0.000000 0.094829 P\n0.258676 0.258676 0.660247 S\n0.741324 0.741324 0.660247 S\n0.758677 0.241324 0.839753 S\n0.241324 0.758677 0.839753 S\n0.741324 0.741324 0.339753 S\n0.715202 0.284799 0.500000 S\n0.784799 0.784799 -0.000000 S\n0.215202 0.215202 -0.000000 S\n0.758677 0.241324 0.160247 S\n0.284799 0.715202 0.500000 S\n0.258676 0.258676 0.339753 S\n0.241324 0.758677 0.160247 S\n",
"nsites": 20,
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"volume": 414.77247184561173,
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},
{
"id": "jvasp-113202",
"created_at": "2022-09-04T14:38:47.080233Z",
"updated_at": "2022-09-04T14:38:47.080262Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n4.775316 -0.007849 -1.612882\n-1.255368 4.734347 -1.244509\n-0.036629 0.072067 7.593426\nLi Mn Co O\n5 3 2 10\ndirect\n0.092555 0.799261 0.583538 Li\n0.715362 0.616927 0.223986 Li\n0.500000 0.500001 0.500001 Li\n0.284639 0.383074 0.776015 Li\n0.907446 0.200740 0.416463 Li\n0.500000 -0.000000 0.000000 Mn\n0.108150 0.311877 0.110349 Mn\n0.891850 0.688124 0.889652 Mn\n0.697711 0.100010 0.696520 Co\n0.302289 0.899991 0.303481 Co\n0.710662 0.329995 0.953983 O\n0.908904 0.931709 0.143265 O\n0.289338 0.670006 0.046018 O\n0.680052 0.870425 0.454521 O\n0.524455 0.768680 0.761947 O\n0.113519 0.557751 0.337903 O\n0.886481 0.442250 0.662098 O\n0.475545 0.231321 0.238054 O\n0.319948 0.129576 0.545480 O\n0.091096 0.068292 0.856736 O\n",
"nsites": 20,
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"elements": [
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"volume": 171.89152902890243,
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"formula_full": "Li5 Mn3 Co2 O10",
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},
{
"id": "jvasp-117264",
"created_at": "2022-09-04T14:38:47.054319Z",
"updated_at": "2022-09-04T14:38:47.054336Z",
"structure_string": "Na4 V4 O12\n1.0\n3.615116 -0.000000 0.000000\n0.000000 5.267566 0.000000\n-0.000000 -0.000000 14.363307\nNa V O\n4 4 12\ndirect\n0.250000 0.866408 0.330294 Na\n0.750001 0.133592 0.669706 Na\n0.750001 0.366408 0.169706 Na\n0.250000 0.633593 0.830294 Na\n0.750001 0.089163 0.915498 V\n0.250000 0.910837 0.084502 V\n0.250000 0.589164 0.584502 V\n0.750001 0.410837 0.415498 V\n0.250000 0.600932 0.103934 O\n0.250000 0.899069 0.603934 O\n0.750001 0.935601 0.812632 O\n0.750001 0.564400 0.312632 O\n0.750001 -0.006504 0.052505 O\n0.750001 0.100932 0.396067 O\n0.750001 0.506504 0.552505 O\n0.250000 0.493496 0.447495 O\n0.250000 0.064399 0.187368 O\n0.250000 0.435601 0.687368 O\n0.750001 0.399068 0.896067 O\n0.250000 0.006504 0.947495 O\n",
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"volume": 273.51847489819636,
"volume_molar": 8.235833781487326,
"formula_full": "Na4 V4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-59051",
"created_at": "2022-09-04T14:38:36.185681Z",
"updated_at": "2022-09-04T14:38:36.185700Z",
"structure_string": "As4 Cl12 O4\n1.0\n0.000000 8.100262 -0.004705\n6.096153 0.000000 0.000000\n0.000000 -3.855589 -9.447989\nAs Cl O\n4 12 4\ndirect\n0.661749 0.560725 0.987420 As\n0.338250 0.060725 0.512580 As\n0.338250 0.439275 0.012580 As\n0.661749 0.939274 0.487419 As\n0.797196 0.879585 0.987503 Cl\n0.202804 0.379585 0.512497 Cl\n0.202804 0.120414 0.012497 Cl\n0.797196 0.620414 0.487503 Cl\n0.885887 0.428582 0.163456 Cl\n0.114112 0.928582 0.336543 Cl\n0.114112 0.571417 0.836543 Cl\n0.885887 0.071418 0.663456 Cl\n0.655709 0.457263 0.783328 Cl\n0.344291 0.957263 0.716671 Cl\n0.344291 0.542736 0.216671 Cl\n0.655709 0.042736 0.283328 Cl\n0.478199 0.694906 0.005633 O\n0.521801 0.194907 0.494367 O\n0.521801 0.305093 0.994367 O\n0.478198 0.805093 0.505633 O\n",
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"elements": [
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],
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"density": 2.807985843166095,
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"volume": 466.6564083378402,
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"formula_full": "As4 Cl12 O4",
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"formula_anonymous": "ABC3",
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"spacegroup": 14
}
]
}