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{
"id": "jvasp-112361",
"created_at": "2022-09-04T14:38:27.315398Z",
"updated_at": "2022-09-04T14:38:27.315420Z",
"structure_string": "La1 Pr3 Co8 P8\n1.0\n3.799988 -0.000000 0.000000\n0.000000 3.799988 0.000000\n-0.000000 -0.000000 21.880685\nLa Pr Co P\n1 3 8 8\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.251653 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.748347 Pr\n-0.000000 0.500000 0.872479 Co\n0.500000 0.000000 0.624157 Co\n0.500000 0.000000 0.127521 Co\n-0.000000 0.500000 0.375842 Co\n-0.000000 0.500000 0.624157 Co\n0.500000 0.000000 0.375842 Co\n-0.000000 0.500000 0.127521 Co\n0.500000 0.000000 0.872479 Co\n0.000000 0.000000 0.676882 P\n0.500000 0.500000 0.074843 P\n0.000000 0.000000 0.323118 P\n0.500000 0.500000 0.571412 P\n0.000000 0.000000 0.819595 P\n0.000000 0.000000 0.180404 P\n0.500000 0.500000 0.428588 P\n0.500000 0.500000 0.925157 P\n",
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{
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"structure_string": "Zn4 H8 O8\n1.0\n0.000000 4.825981 -0.017585\n8.580348 0.000000 0.000000\n0.000000 -0.018190 -5.104011\nZn H O\n4 8 8\ndirect\n0.676532 0.632901 0.642287 Zn\n0.823493 0.380215 0.142204 Zn\n0.176507 0.880215 0.857795 Zn\n0.323468 0.132901 0.357712 Zn\n0.289072 0.416674 0.360030 H\n0.210968 0.596450 0.860155 H\n0.710928 0.916674 0.639969 H\n0.789031 0.096450 0.139844 H\n0.994585 0.909337 0.328935 H\n0.005415 0.409337 0.671064 H\n0.494687 0.603820 0.171181 H\n0.505313 0.103820 0.828818 H\n0.362879 0.675381 0.885270 O\n0.568666 0.533098 0.311597 O\n0.931442 0.480032 0.811538 O\n0.068558 0.980032 0.188461 O\n0.431334 0.033098 0.688402 O\n0.862855 0.837753 0.614863 O\n0.637121 0.175381 0.114729 O\n0.137145 0.337753 0.385136 O\n",
"nsites": 20,
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"volume": 211.35267623510714,
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"formula_full": "Zn4 H8 O8",
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"spacegroup": 19
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{
"id": "jvasp-117400",
"created_at": "2022-09-04T14:38:27.306933Z",
"updated_at": "2022-09-04T14:38:27.306959Z",
"structure_string": "Li8 Cr4 O8\n1.0\n2.868380 0.000098 0.000080\n-1.434381 6.913522 -2.432734\n-0.000225 0.163033 10.149526\nLi Cr O\n8 4 8\ndirect\n0.176932 0.353886 0.469170 Li\n0.426931 0.853884 0.719178 Li\n0.676933 0.353889 0.969168 Li\n0.926931 0.853883 0.219175 Li\n0.823068 0.646116 0.530825 Li\n0.073065 0.146110 0.780831 Li\n0.323071 0.646119 0.030824 Li\n0.573064 0.146108 0.280833 Li\n0.250008 0.500005 0.250000 Cr\n-0.000010 -0.000005 0.000000 Cr\n0.750014 0.500007 0.749999 Cr\n0.499987 -0.000008 0.500001 Cr\n0.713502 0.427059 0.359396 O\n0.963517 0.927066 0.609407 O\n0.213500 0.427062 0.859395 O\n0.463520 0.927068 0.109406 O\n0.286478 0.572932 0.640592 O\n0.536497 0.072941 0.890607 O\n0.786483 0.572932 0.140593 O\n0.036495 0.072936 0.390607 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.09880918762173746,
"volume": 202.41032723155507,
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"formula_full": "Li8 Cr4 O8",
"formula_reduced": "Li2CrO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-19357",
"created_at": "2022-09-04T14:38:27.343732Z",
"updated_at": "2022-09-04T14:38:27.343752Z",
"structure_string": "Zn4 Sb4 O12\n1.0\n0.000000 5.475995 0.003177\n8.051230 0.000000 0.000000\n0.000000 -0.164495 -5.538461\nZn Sb O\n4 4 12\ndirect\n0.524038 0.750000 0.504904 Zn\n0.475960 0.250000 0.495096 Zn\n0.013574 0.750000 0.970233 Zn\n0.986425 0.250000 0.029766 Zn\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.351640 0.570493 0.311477 O\n0.873047 0.750000 0.628455 O\n0.648358 0.070493 0.688523 O\n0.608417 0.250000 0.134796 O\n0.820997 0.928143 0.136704 O\n0.179001 0.071857 0.863295 O\n0.820997 0.571857 0.136704 O\n0.351640 0.929507 0.311477 O\n0.391582 0.750000 0.865203 O\n0.648358 0.429507 0.688523 O\n0.179001 0.428143 0.863295 O\n0.126951 0.250000 0.371544 O\n",
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"density_atomic": 0.0819073925983323,
"volume": 244.17820376823002,
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"formula_full": "Zn4 Sb4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 11
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{
"id": "jvasp-44789",
"created_at": "2022-09-04T14:38:08.397066Z",
"updated_at": "2022-09-04T14:38:08.397094Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.034152 0.129143 -0.085661\n-2.403897 4.424951 -0.085347\n-0.162382 -0.280901 9.598932\nLi Mn F\n4 4 12\ndirect\n0.313412 0.649743 0.540360 Li\n0.350352 0.686660 0.959629 Li\n0.686589 0.350278 0.459640 Li\n0.649645 0.313359 0.040370 Li\n-0.007431 0.007557 0.749999 Mn\n0.007431 -0.007535 0.250001 Mn\n0.327831 0.672092 0.250002 Mn\n0.672169 0.327928 0.749998 Mn\n0.972035 0.333460 0.616652 F\n0.666625 0.028032 0.883345 F\n0.370213 0.342398 0.874151 F\n0.645616 0.985580 0.369330 F\n0.354380 0.014438 0.630669 F\n0.342325 0.370123 0.374142 F\n0.333373 0.971987 0.116655 F\n0.027965 0.666559 0.383347 F\n0.657675 0.629897 0.625858 F\n0.014305 0.354303 0.130688 F\n0.629786 0.657622 0.125849 F\n0.985696 0.645717 0.869312 F\n",
"nsites": 20,
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"elements": [
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"density": 3.6459109636385163,
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"volume": 216.56628013675873,
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"formula_anonymous": "ABC3",
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"spacegroup": 15
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{
"id": "jvasp-4301",
"created_at": "2022-09-04T14:38:08.410358Z",
"updated_at": "2022-09-04T14:38:08.410372Z",
"structure_string": "P8 O12\n1.0\n0.000000 6.230003 -0.026724\n7.708402 0.000000 0.000000\n0.000000 -2.088474 -6.325152\nP O\n8 12\ndirect\n0.749050 0.943408 0.873995 P\n0.250950 0.443409 0.126004 P\n0.250950 0.056591 0.126004 P\n0.749050 0.556591 0.873995 P\n0.664687 0.250000 0.371062 P\n0.335313 0.750000 0.628937 P\n0.254241 0.250000 0.516229 P\n0.745759 0.750000 0.483770 P\n0.533627 0.250000 0.553818 O\n0.466373 0.750000 0.446181 O\n0.530626 0.415060 0.222846 O\n0.469374 0.915060 0.777153 O\n0.817869 0.584858 0.653939 O\n0.819058 0.750000 0.984219 O\n0.182131 0.415142 0.346060 O\n0.817869 0.915142 0.653939 O\n0.469374 0.584939 0.777153 O\n0.180942 0.250000 0.015780 O\n0.182131 0.084858 0.346060 O\n0.530626 0.084940 0.222846 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 304.185323783566,
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"formula_full": "P8 O12",
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"spacegroup": 11
},
{
"id": "jvasp-27717",
"created_at": "2022-09-04T14:38:16.366825Z",
"updated_at": "2022-09-04T14:38:16.366860Z",
"structure_string": "Mg2 Fe2 Ge4 O12\n1.0\n5.091518 -0.248802 0.869760\n0.986275 6.539438 0.651797\n-0.355296 0.004608 6.635930\nMg Fe Ge O\n2 2 4 12\ndirect\n0.750000 0.272324 0.727677 Mg\n0.250001 0.727677 0.272324 Mg\n0.750001 0.918898 0.081102 Fe\n0.249999 0.081103 0.918898 Fe\n0.787609 0.402282 0.204263 Ge\n0.712392 0.795738 0.597719 Ge\n0.212391 0.597719 0.795737 Ge\n0.287609 0.204263 0.402281 Ge\n0.636136 0.975699 0.783401 O\n0.863865 0.216600 0.024302 O\n0.613710 0.634498 0.137785 O\n0.886292 0.862216 0.365502 O\n0.386291 0.365503 0.862215 O\n0.897263 0.565922 0.706426 O\n0.102738 0.434079 0.293575 O\n0.397263 0.706426 0.565921 O\n0.136135 0.783401 0.975698 O\n0.602738 0.293575 0.434079 O\n0.113709 0.137785 0.634498 O\n0.363865 0.024302 0.216599 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.751900884388879,
"density_atomic": 0.08903007348882234,
"volume": 224.64319320719179,
"volume_molar": 6.764164651347924,
"formula_full": "Mg2 Fe2 Ge4 O12",
"formula_reduced": "MgFe(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-117389",
"created_at": "2022-09-04T14:38:27.181874Z",
"updated_at": "2022-09-04T14:38:27.181894Z",
"structure_string": "Ca3 Tb1 Mn4 O12\n1.0\n7.496390 -0.000000 0.000000\n0.000000 5.281788 0.012758\n-0.000000 0.002600 5.383361\nTb Ca Mn O\n1 3 4 12\ndirect\n-0.000000 0.488865 0.444934 Tb\n-0.000000 0.009959 0.952612 Ca\n0.500000 0.508786 0.545247 Ca\n0.500000 0.989214 0.047005 Ca\n0.251986 0.998281 0.500417 Mn\n0.747921 0.501263 0.996491 Mn\n0.748014 0.998281 0.500417 Mn\n0.252079 0.501263 0.996491 Mn\n-0.000000 0.916373 0.517011 O\n-0.000000 0.576568 0.017213 O\n0.206681 0.295808 0.705754 O\n0.796435 0.213535 0.215021 O\n0.716128 0.703201 0.295399 O\n0.793319 0.295808 0.705754 O\n0.283872 0.703201 0.295399 O\n0.710073 0.794525 0.792895 O\n0.500000 0.421469 0.983850 O\n0.203565 0.213535 0.215021 O\n0.289927 0.794525 0.792895 O\n0.500000 0.075541 0.480175 O\n",
"nsites": 20,
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"density": 5.382460811124187,
"density_atomic": 0.09383046318721201,
"volume": 213.1503918945352,
"volume_molar": 6.418108315190271,
"formula_full": "Ca3 Tb1 Mn4 O12",
"formula_reduced": "Ca3TbMn4O12",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 6
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{
"id": "jvasp-54739",
"created_at": "2022-09-04T14:38:12.287249Z",
"updated_at": "2022-09-04T14:38:12.287279Z",
"structure_string": "Zn4 H8 O8\n1.0\n4.825616 0.000000 0.000000\n0.000000 5.103708 0.000000\n0.000000 0.000000 8.581419\nZn H O\n4 8 8\ndirect\n0.573426 0.642397 0.123674 Zn\n0.426575 0.142397 0.376326 Zn\n0.073426 0.857604 0.876326 Zn\n0.926575 0.357603 0.623674 Zn\n0.961003 0.360290 0.339931 H\n0.038997 0.860290 0.160069 H\n0.538998 0.639710 0.839931 H\n0.461003 0.139710 0.660069 H\n0.255387 0.328711 0.847245 H\n0.244614 0.671289 0.347245 H\n0.755387 0.171289 0.152755 H\n0.744614 0.828712 0.652755 H\n0.887081 0.885364 0.081139 O\n0.681484 0.311741 0.223484 O\n0.318517 0.811741 0.276516 O\n0.181483 0.188260 0.776516 O\n0.818518 0.688260 0.723484 O\n0.387081 0.614636 0.918861 O\n0.612920 0.114636 0.581139 O\n0.112920 0.385364 0.418861 O\n",
"nsites": 20,
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"elements": [
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"volume": 211.34777805496074,
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"formula_full": "Zn4 H8 O8",
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"spacegroup": 19
},
{
"id": "jvasp-117396",
"created_at": "2022-09-04T14:38:27.294923Z",
"updated_at": "2022-09-04T14:38:27.294943Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n6.528099 -0.008921 1.888233\n-0.130080 6.526809 1.888233\n-0.028826 -0.029366 5.278862\nZn Cu Si O\n2 2 4 12\ndirect\n0.763046 0.236954 0.749999 Zn\n0.236954 0.763046 0.249999 Zn\n0.895607 0.104393 0.249999 Cu\n0.104393 0.895607 0.749999 Cu\n0.386594 0.216171 0.243415 Si\n0.783829 0.613406 0.256584 Si\n0.216171 0.386594 0.743415 Si\n0.613406 0.783829 0.756584 Si\n0.790575 0.967661 0.634393 O\n0.032338 0.209424 0.865606 O\n0.137518 0.614930 0.626962 O\n0.385069 0.862482 0.873037 O\n0.862482 0.385070 0.373037 O\n0.677321 0.615816 0.011313 O\n0.322679 0.384183 0.988686 O\n0.615816 0.677321 0.511313 O\n0.209424 0.032339 0.365606 O\n0.384184 0.322679 0.488686 O\n0.614930 0.137518 0.126962 O\n0.967661 0.790576 0.134392 O\n",
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"elements": [
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"density": 4.137717856773442,
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"volume": 225.6387428312331,
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"formula_full": "Zn2 Cu2 Si4 O12",
"formula_reduced": "ZnCu(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-21034",
"created_at": "2022-09-04T14:38:16.408593Z",
"updated_at": "2022-09-04T14:38:16.408620Z",
"structure_string": "Li8 Te2 O10\n1.0\n4.914742 -0.012840 1.468554\n-1.475244 4.795680 1.317016\n0.204201 -0.175062 7.876881\nLi Te O\n8 2 10\ndirect\n0.107094 0.486674 0.318835 Li\n0.892906 0.513326 0.681164 Li\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Li\n0.342675 0.506038 0.886850 Li\n0.657325 0.493962 0.113150 Li\n0.691960 0.009917 0.603814 Li\n0.308039 -0.009916 0.396186 Li\n0.896444 -0.000305 0.212822 Te\n0.103556 0.000305 0.787177 Te\n0.908835 0.754557 0.429497 O\n0.726378 0.760540 0.847003 O\n0.273623 0.239461 0.152996 O\n0.718158 0.233614 0.332293 O\n0.281842 0.766386 0.667707 O\n0.090005 0.784579 0.044530 O\n0.909995 0.215421 -0.044530 O\n0.471013 0.240607 0.750159 O\n0.528988 0.759393 0.249841 O\n0.091166 0.245443 0.570503 O\n",
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"density": 4.212033126683354,
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"volume": 185.57600260935627,
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"formula_full": "Li8 Te2 O10",
"formula_reduced": "Li4TeO5",
"formula_anonymous": "AB4C5",
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"spacegroup": 2
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{
"id": "jvasp-34385",
"created_at": "2022-09-04T14:38:30.080319Z",
"updated_at": "2022-09-04T14:38:30.080335Z",
"structure_string": "Y6 Ga2 O12\n1.0\n5.434538 -0.000000 -0.000000\n0.000000 6.941468 -1.586278\n-0.000000 0.004005 7.120411\nY Ga O\n6 2 12\ndirect\n0.531947 0.298411 0.088004 Y\n0.531947 0.911997 0.701589 Y\n0.079094 0.602271 0.397729 Y\n0.579094 0.397730 0.602270 Y\n0.031947 0.701590 0.911996 Y\n0.031947 0.088004 0.298411 Y\n0.501530 0.806885 0.193116 Ga\n0.001530 0.193116 0.806884 Ga\n0.355388 0.961410 0.038590 O\n0.320692 0.577527 0.105622 O\n0.855388 0.038591 0.961410 O\n0.820693 0.422474 0.894378 O\n0.304886 0.322574 0.356573 O\n0.339720 0.215742 0.784259 O\n0.304886 0.643428 0.677426 O\n0.820693 0.105622 0.577526 O\n0.804886 0.677427 0.643427 O\n0.804886 0.356573 0.322574 O\n0.320692 0.894379 0.422473 O\n0.839721 0.784259 0.215741 O\n",
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],
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"volume": 268.64257223185723,
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"formula_full": "Y6 Ga2 O12",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 2.3833409675,
"spacegroup": 36
}
]
}