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{
"id": "jvasp-27230",
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{
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"structure_string": "Zr1 H6 C5 O4\n1.0\n3.520952 0.004774 0.491856\n1.432447 4.016363 0.760063\n-0.071228 0.021684 8.627480\nZr H C O\n1 6 5 4\ndirect\n0.119432 0.116823 0.331600 Zr\n0.633350 0.958608 0.880670 H\n0.047351 0.081037 0.812032 H\n0.693146 0.855240 0.639578 H\n0.970020 0.437670 0.621486 H\n0.183187 0.486649 0.793900 H\n0.437194 0.670109 0.882483 H\n0.477909 0.642689 0.483329 C\n0.662685 0.612999 0.637424 C\n0.828885 0.144109 0.047912 C\n0.482031 0.493475 0.800291 C\n0.755565 0.157769 0.878913 C\n0.734865 0.746382 0.349089 O\n0.498560 0.317387 0.457249 O\n0.167277 0.955145 0.098148 O\n0.571867 0.317960 0.146568 O\n",
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"formula_full": "Zr1 H6 C5 O4",
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{
"id": "jvasp-120523",
"created_at": "2022-09-04T14:38:44.932844Z",
"updated_at": "2022-09-04T14:38:44.932868Z",
"structure_string": "La2 Fe4 Pb2 O12\n1.0\n5.486014 -0.000000 0.000000\n0.000000 5.453506 0.000000\n-0.000000 -0.000000 7.687373\nLa Fe Pb O\n2 4 2 12\ndirect\n0.998925 0.749961 0.500000 La\n0.498925 0.250040 -0.000000 La\n0.000049 0.250010 0.749921 Fe\n0.500049 0.749991 0.249921 Fe\n0.000049 0.250010 0.250079 Fe\n0.500049 0.749991 0.750079 Fe\n0.501086 0.249938 0.500000 Pb\n0.001086 0.750062 -0.000000 Pb\n0.031345 0.250002 0.500000 O\n0.457562 0.750003 0.500000 O\n0.252655 0.497315 0.769058 O\n0.252836 0.002863 0.230919 O\n0.752836 -0.002863 0.269081 O\n0.252655 0.497315 0.230942 O\n0.752836 -0.002863 0.730919 O\n0.752654 0.502685 0.269058 O\n0.531345 0.749999 -0.000000 O\n0.252836 0.002863 0.769081 O\n0.752654 0.502685 0.730942 O\n0.957561 0.249998 -0.000000 O\n",
"nsites": 20,
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"volume": 229.99090432552958,
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{
"id": "jvasp-113066",
"created_at": "2022-09-04T14:38:44.936515Z",
"updated_at": "2022-09-04T14:38:44.936542Z",
"structure_string": "Pr6 Mg1 Ge2 S14\n1.0\n10.282873 0.000000 0.000000\n-5.141436 8.905229 0.000000\n-0.000000 -0.000000 5.808784\nPr Mg Ge S\n6 1 2 14\ndirect\n0.230275 0.357765 0.241938 Pr\n0.127490 0.769725 0.241938 Pr\n0.642234 0.872510 0.241938 Pr\n0.770955 0.642678 0.750492 Pr\n0.871722 0.229044 0.750492 Pr\n0.357322 0.128278 0.750492 Pr\n0.000000 0.000000 0.481252 Mg\n0.333333 0.666667 0.822349 Ge\n0.666666 0.333333 0.332369 Ge\n0.583731 0.103493 0.484019 S\n0.104063 0.519397 0.977062 S\n0.480603 0.584666 0.977062 S\n0.415334 0.895936 0.977062 S\n0.666666 0.333333 0.953558 S\n0.333333 0.666667 0.444498 S\n0.839872 0.752314 0.240593 S\n0.752333 0.910028 0.718781 S\n0.089972 0.842306 0.718781 S\n0.519761 0.416268 0.484019 S\n0.247686 0.087560 0.240593 S\n0.912440 0.160127 0.240593 S\n0.157694 0.247666 0.718781 S\n0.896506 0.480239 0.484019 S\n",
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],
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{
"id": "jvasp-106780",
"created_at": "2022-09-04T14:38:44.804755Z",
"updated_at": "2022-09-04T14:38:44.804789Z",
"structure_string": "Mg1 Fe1 C2 O6\n1.0\n4.284175 0.009836 -1.906831\n-1.721798 3.917362 1.916804\n-0.035573 0.008109 5.685068\nMg Fe C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.499999 0.500001 Fe\n0.250924 0.749073 0.752806 C\n0.749078 0.250928 0.247193 C\n0.245211 0.022969 0.752823 O\n0.530509 0.754784 0.752824 O\n0.977084 0.469459 0.752829 O\n0.469492 0.245218 0.247175 O\n0.022918 0.530542 0.247171 O\n0.754789 0.977031 0.247177 O\n",
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"volume": 95.20050889303879,
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"formula_full": "Mg1 Fe1 C2 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-112860",
"created_at": "2022-09-04T14:38:44.967265Z",
"updated_at": "2022-09-04T14:38:44.967292Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n6.627786 0.093817 1.602487\n0.173352 6.626183 1.602487\n-0.187077 -0.184846 5.381717\nZn Si Sn O\n2 4 2 12\ndirect\n0.602398 0.397602 0.250001 Zn\n0.397602 0.602397 0.750001 Zn\n0.871317 0.690901 0.776314 Si\n0.309099 0.128683 0.723689 Si\n0.690901 0.871317 0.276313 Si\n0.128683 0.309099 0.223688 Si\n0.786358 0.213641 0.750001 Sn\n0.213641 0.786358 0.250001 Sn\n0.898943 0.390137 0.307905 O\n0.609863 0.101057 0.192097 O\n0.522078 0.699240 0.358545 O\n0.300759 0.477922 0.141456 O\n0.477922 0.300759 0.641457 O\n0.149893 0.187374 0.981352 O\n0.850107 0.812626 0.018651 O\n0.187374 0.149893 0.481351 O\n0.101057 0.609862 0.692097 O\n0.812626 0.850106 0.518651 O\n0.699241 0.522077 0.858546 O\n0.390137 0.898942 0.807905 O\n",
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{
"id": "jvasp-117018",
"created_at": "2022-09-04T14:38:44.973197Z",
"updated_at": "2022-09-04T14:38:44.973224Z",
"structure_string": "Li1 Cr4 In1 S8\n1.0\n6.211893 0.020735 3.847529\n2.152924 5.826917 3.847529\n0.029660 0.020735 7.306861\nLi Cr In S\n1 4 1 8\ndirect\n0.369611 0.369611 0.369612 Li\n0.490236 0.002944 0.002944 Cr\n0.002944 0.002944 0.490236 Cr\n0.002944 0.490236 0.002944 Cr\n0.627404 0.627403 0.627405 Cr\n0.005085 0.005085 0.005085 In\n0.230907 0.745821 0.745822 S\n0.745821 0.745821 0.230909 S\n0.745821 0.230907 0.745822 S\n0.758527 0.758527 0.758529 S\n0.770746 0.256545 0.256546 S\n0.256546 0.256545 0.770747 S\n0.256545 0.770746 0.256546 S\n0.236860 0.236860 0.236861 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.6992098084194267,
"density_atomic": 0.053197977299422244,
"volume": 263.167900561363,
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"formula_full": "Li1 Cr4 In1 S8",
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{
"id": "jvasp-112836",
"created_at": "2022-09-04T14:38:44.756187Z",
"updated_at": "2022-09-04T14:38:44.756215Z",
"structure_string": "Li4 Co2 P4 O14\n1.0\n5.118528 0.067311 0.421136\n2.951892 4.182128 0.421136\n-0.193042 -0.101645 11.729444\nLi Co P O\n4 2 4 14\ndirect\n0.608670 0.089306 0.693390 Li\n0.910694 0.391330 0.806611 Li\n0.089307 0.608669 0.193390 Li\n0.391331 0.910693 0.306611 Li\n0.000000 0.500000 0.500000 Co\n0.500000 -0.000000 0.000000 Co\n0.661275 0.229773 0.369327 P\n0.770227 0.338725 0.130673 P\n0.229774 0.661274 0.869327 P\n0.338726 0.770226 0.630673 P\n0.938711 0.821126 0.948641 O\n0.485058 0.342421 0.099095 O\n0.096103 0.903897 0.750000 O\n0.178874 0.061289 0.551359 O\n0.672458 0.669573 0.665722 O\n0.327543 0.330426 0.334278 O\n0.669574 0.672457 0.165722 O\n0.903898 0.096102 0.250000 O\n0.514943 0.657578 0.900905 O\n0.061290 0.178873 0.051359 O\n0.330427 0.327542 0.834278 O\n0.342422 0.485057 0.599095 O\n0.821127 0.938710 0.448641 O\n0.657579 0.514942 0.400906 O\n",
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"density_atomic": 0.09631547325804571,
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"formula_full": "Li4 Co2 P4 O14",
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{
"id": "jvasp-113006",
"created_at": "2022-09-04T14:38:44.750798Z",
"updated_at": "2022-09-04T14:38:44.750831Z",
"structure_string": "Sm4 Zn2 Pt2 O12\n1.0\n5.842721 0.000000 0.000000\n-0.000000 4.457508 3.090971\n0.000000 0.008080 9.443554\nSm Zn Pt O\n4 2 2 12\ndirect\n0.424622 0.228667 0.749385 Sm\n0.575378 0.771333 0.250615 Sm\n0.924622 0.771333 0.750614 Sm\n0.075378 0.228667 0.249385 Sm\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 -0.000000 0.500000 Pt\n0.808575 0.254399 0.054817 O\n0.191424 0.745601 0.945183 O\n0.800510 0.875755 0.442688 O\n0.199490 0.124245 0.557311 O\n0.300510 0.124245 0.057311 O\n0.960049 0.636629 0.248577 O\n0.460049 0.363371 0.251422 O\n0.539951 0.636629 0.748577 O\n0.691424 0.254399 0.554816 O\n0.039951 0.363371 0.751422 O\n0.699490 0.875755 0.942688 O\n0.308575 0.745601 0.445183 O\n",
"nsites": 20,
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],
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"density_atomic": 0.08136637984873743,
"volume": 245.80176772249925,
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"formula_full": "Sm4 Zn2 Pt2 O12",
"formula_reduced": "Sm2ZnPtO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-112164",
"created_at": "2022-09-04T14:38:44.946490Z",
"updated_at": "2022-09-04T14:38:44.946512Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.547378 0.002873 1.018576\n1.509407 4.428333 1.417425\n0.032258 -0.013523 6.573440\nCd H C O\n1 2 3 4\ndirect\n0.244754 0.500058 0.535326 Cd\n0.199037 0.205324 0.994156 H\n0.363155 0.794787 0.076481 H\n0.784853 0.966482 0.838048 C\n0.554005 0.033630 0.232602 C\n0.444938 0.000055 0.035322 C\n0.518646 0.296505 0.242455 O\n0.665000 0.796570 0.380039 O\n0.806237 0.203540 0.690624 O\n0.022203 0.703601 0.828196 O\n",
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"elements": [
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],
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"density": 3.4528770258811,
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"volume": 103.13530615488853,
"volume_molar": 6.210953309904331,
"formula_full": "Cd1 H2 C3 O4",
"formula_reduced": "CdH2C3O4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 5
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{
"id": "jvasp-117253",
"created_at": "2022-09-04T14:38:46.964613Z",
"updated_at": "2022-09-04T14:38:46.964642Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.647581 0.047738 -0.080193\n-2.886770 4.710215 -1.638799\n0.140933 -0.045873 9.778324\nLi Mn Co O\n6 2 6 16\ndirect\n0.749933 0.500032 0.249993 Li\n0.249992 0.499970 0.750007 Li\n0.000039 0.500028 -0.000010 Li\n0.499993 0.499975 0.500050 Li\n-0.000004 0.500031 0.499988 Li\n0.500030 0.499975 -0.000029 Li\n0.000006 0.000018 0.000003 Mn\n0.499997 -0.000017 0.499996 Mn\n0.249995 -0.000008 0.749998 Co\n0.249997 0.000001 0.249999 Co\n-0.000002 -0.000012 0.499999 Co\n0.750004 0.000008 0.250000 Co\n0.750004 -0.000002 0.750000 Co\n0.500004 0.000015 0.000005 Co\n0.856382 0.215983 0.119184 O\n0.356381 0.215954 0.619183 O\n0.143621 0.784036 0.880819 O\n0.643616 0.784023 0.380813 O\n0.640517 0.784041 0.880824 O\n0.140521 0.784026 0.380807 O\n0.394961 0.789821 0.128207 O\n0.888985 0.777882 0.127873 O\n0.605053 0.210196 0.871785 O\n0.105041 0.210183 0.371795 O\n0.611008 0.222120 0.372127 O\n0.111022 0.222137 0.872120 O\n0.388982 0.777855 0.627877 O\n0.859481 0.215950 0.619178 O\n0.894948 0.789797 0.628212 O\n0.359480 0.215978 0.119192 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.841043862096204,
"density_atomic": 0.1149113163223075,
"volume": 261.0708932778639,
"volume_molar": 5.240685558860781,
"formula_full": "Li6 Mn2 Co6 O16",
"formula_reduced": "Li3MnCo3O8",
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},
{
"id": "jvasp-111930",
"created_at": "2022-09-04T14:38:44.737743Z",
"updated_at": "2022-09-04T14:38:44.737765Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.214994 -0.018002 -0.268298\n-0.241709 6.258846 -0.262437\n-0.008068 -0.021364 6.251898\nLi Mn O F\n2 6 2 10\ndirect\n0.488221 0.502212 0.514100 Li\n0.007033 0.016102 0.023074 Li\n0.726705 0.445488 0.913390 Mn\n0.065628 0.242335 0.550165 Mn\n0.589419 0.077867 0.263460 Mn\n0.437102 0.905937 0.752407 Mn\n0.926826 0.759171 0.426176 Mn\n0.262748 0.565820 0.057645 Mn\n0.460763 0.597169 0.819733 O\n0.909356 0.061481 0.321516 O\n0.933101 0.681974 0.073668 F\n0.688406 0.096904 0.909625 F\n0.067056 0.307856 0.900492 F\n0.406479 0.184252 0.548874 F\n0.817082 0.474102 0.582987 F\n0.187102 0.534707 0.390160 F\n0.545072 0.403603 0.205040 F\n0.090677 0.909582 0.705819 F\n0.576596 0.794800 0.448986 F\n0.314617 0.938649 0.092674 F\n",
"nsites": 20,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8624877300326284,
"density_atomic": 0.08226606025715122,
"volume": 243.11362349774663,
"volume_molar": 7.320322306885369,
"formula_full": "Li2 Mn6 O2 F10",
"formula_reduced": "LiMn3OF5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.577300663663793,
"spacegroup": 1
}
]
}