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{
"id": "jvasp-113245",
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"structure_string": "Fe4 P4 O16\n1.0\n5.068236 0.058516 1.193269\n0.817892 8.522747 -1.637873\n-0.172293 -0.057859 8.714104\nFe P O\n4 4 16\ndirect\n0.500034 0.500029 0.000001 Fe\n0.749995 0.749985 0.499992 Fe\n0.000037 0.000032 0.000001 Fe\n0.249995 0.249985 0.499993 Fe\n0.312483 0.562468 0.375003 P\n0.562518 0.812526 0.875003 P\n0.812486 0.062468 0.375003 P\n0.062514 0.312525 0.875001 P\n0.581280 0.855018 0.709070 O\n0.331270 0.605006 0.209089 O\n0.327846 0.326823 0.927222 O\n0.077790 0.076764 0.427261 O\n0.827853 0.826822 0.927224 O\n0.577788 0.576764 0.427261 O\n-0.004818 0.140713 0.863202 O\n0.845733 0.427559 0.000500 O\n0.495182 0.640715 0.863201 O\n0.245199 0.390640 0.363151 O\n0.831276 0.105004 0.209088 O\n0.595671 0.177474 0.500505 O\n0.345736 0.927561 0.000502 O\n0.095668 0.677474 0.500506 O\n0.745198 0.890642 0.363153 O\n0.081276 0.355016 0.709069 O\n",
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{
"id": "jvasp-113244",
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"structure_string": "Li6 Mn5 Sb1 O12\n1.0\n5.233012 0.025341 0.366565\n-2.383793 4.658603 0.366565\n0.117639 0.193392 10.368761\nLi Mn Sb O\n6 5 1 12\ndirect\n0.406023 0.072045 0.711836 Li\n0.259997 0.259997 0.283654 Li\n0.927954 0.593976 0.288165 Li\n0.072045 0.406023 0.711836 Li\n0.740003 0.740002 0.716347 Li\n0.593977 0.927954 0.288165 Li\n0.834967 0.165032 0.500000 Mn\n0.500000 0.499999 0.500000 Mn\n0.165033 0.834966 0.500000 Mn\n0.666547 0.333453 0.000000 Mn\n0.333453 0.666546 0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.660492 0.991095 0.106724 O\n0.008905 0.339507 0.893276 O\n0.572440 0.246129 0.386414 O\n0.090687 0.090687 0.616581 O\n0.753870 0.427559 0.613587 O\n0.295516 0.295516 0.098355 O\n0.704484 0.704483 0.901646 O\n0.246129 0.572440 0.386414 O\n0.909313 0.909312 0.383420 O\n0.427559 0.753870 0.613587 O\n0.991095 0.660492 0.106724 O\n0.339508 0.008904 0.893276 O\n",
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"formula_full": "Li6 Mn5 Sb1 O12",
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{
"id": "jvasp-120564",
"created_at": "2022-09-04T14:38:45.916433Z",
"updated_at": "2022-09-04T14:38:45.916461Z",
"structure_string": "Ti2 Al2 W4 O16\n1.0\n5.563548 -0.000000 0.000000\n-0.000000 4.383942 2.254647\n0.000000 -0.216014 10.236605\nTi Al W O\n2 2 4 16\ndirect\n0.374152 0.500000 0.750000 Ti\n0.625848 0.500000 0.250000 Ti\n0.648208 0.000001 0.750000 Al\n0.351792 0.000000 0.250000 Al\n0.134127 0.222537 0.505699 W\n0.134127 0.777463 0.994301 W\n0.865873 0.777463 0.494301 W\n0.865873 0.222537 0.005699 W\n0.123182 0.295845 0.115919 O\n0.876818 0.704156 0.884082 O\n0.354735 0.212278 0.362655 O\n0.354735 0.787722 0.137346 O\n0.645266 0.787723 0.637346 O\n0.645266 0.212278 0.862655 O\n0.141734 0.220543 0.871444 O\n0.609982 0.731260 0.365267 O\n0.858266 0.779458 0.128557 O\n0.858266 0.220542 0.371444 O\n0.876818 0.295845 0.615919 O\n0.609982 0.268740 0.134734 O\n0.390019 0.268741 0.634734 O\n0.390019 0.731260 0.865267 O\n0.141734 0.779458 0.628557 O\n0.123182 0.704155 0.384082 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.09509348443564608,
"volume": 252.38322207282087,
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"formula_full": "Ti2 Al2 W4 O16",
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{
"id": "jvasp-118996",
"created_at": "2022-09-04T14:38:32.019774Z",
"updated_at": "2022-09-04T14:38:32.019805Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.830087 0.000000 0.000000\n-0.000000 5.604808 1.257131\n-0.000000 -0.058381 13.391044\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.834581 0.822624 Li\n0.500000 0.490457 0.524851 Li\n0.500000 0.175673 0.155310 Li\n0.000000 0.164982 0.664734 Li\n0.000000 0.819334 0.352298 Li\n0.000000 0.509327 0.980914 Li\n0.000000 0.665818 0.669705 Li\n0.000000 0.009258 0.990275 Mn\n0.500000 0.985971 0.516863 Mn\n0.000000 0.329797 0.342589 Mn\n0.500000 0.664668 0.160904 Mn\n0.500000 0.358243 0.811327 Co\n0.500000 0.778772 0.991213 O\n0.500000 0.406082 0.673392 O\n0.500000 0.094475 0.349348 O\n0.000000 0.095977 0.847277 O\n0.000000 0.769566 0.504242 O\n0.000000 0.434176 0.165314 O\n0.500000 0.921276 0.652918 O\n0.500000 0.563567 0.335645 O\n0.500000 0.227717 0.001134 O\n0.000000 0.223045 0.506760 O\n0.000000 0.903269 0.149054 O\n0.000000 0.573978 0.831303 O\n",
"nsites": 24,
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],
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"density_atomic": 0.11287864993795206,
"volume": 212.61770948884038,
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"formula_full": "Li7 Mn4 Co1 O12",
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{
"id": "jvasp-19258",
"created_at": "2022-09-04T14:38:32.023097Z",
"updated_at": "2022-09-04T14:38:32.023132Z",
"structure_string": "Zn6 Sn4 O14\n1.0\n5.362926 -0.000000 -0.000000\n-0.000000 5.211227 -1.405645\n0.000000 -0.125672 9.896849\nZn Sn O\n6 4 14\ndirect\n0.728097 0.745070 0.000000 Zn\n0.228097 0.254931 0.000000 Zn\n0.790793 0.572726 0.590335 Zn\n0.290793 0.427275 0.409666 Zn\n0.790793 0.982391 0.409666 Zn\n0.290793 0.017610 0.590334 Zn\n0.755783 0.356529 0.207613 Sn\n0.255783 0.643472 0.792388 Sn\n0.255783 0.851085 0.207613 Sn\n0.755783 0.148916 0.792387 Sn\n0.353546 0.620574 0.000000 O\n0.853546 0.379426 0.000000 O\n0.426999 0.156742 0.148765 O\n0.926999 0.843259 0.851235 O\n0.082798 0.552820 0.272243 O\n0.582798 0.447181 0.727757 O\n0.162808 0.074299 0.411170 O\n0.082798 0.280577 0.727757 O\n0.662809 0.336872 0.411170 O\n0.162808 0.663129 0.588831 O\n0.926999 0.992024 0.148766 O\n0.662809 0.925702 0.588831 O\n0.582798 0.719424 0.272243 O\n0.426999 0.007977 0.851235 O\n",
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"spacegroup": 36
},
{
"id": "jvasp-57135",
"created_at": "2022-09-04T14:38:31.781659Z",
"updated_at": "2022-09-04T14:38:31.781695Z",
"structure_string": "K8 Pb4 O12\n1.0\n3.038610 -5.263027 -0.000000\n3.038610 5.263027 -0.000000\n-0.000000 0.000000 12.431076\nK Pb O\n8 4 12\ndirect\n-0.000000 0.311173 0.750000 K\n0.311173 -0.000000 0.750000 K\n-0.000000 0.688828 0.250000 K\n0.688828 0.688828 0.750000 K\n0.000000 0.000000 0.000000 K\n0.688828 -0.000000 0.250000 K\n0.000000 0.000000 0.500000 K\n0.311173 0.311173 0.250000 K\n0.666667 0.333333 0.000000 Pb\n0.333333 0.666667 0.000000 Pb\n0.666667 0.333333 0.500000 Pb\n0.333333 0.666667 0.500000 Pb\n0.383600 -0.000000 0.398389 O\n-0.000000 0.383600 0.101612 O\n0.616400 0.616400 0.101612 O\n0.616400 -0.000000 0.898389 O\n-0.000000 0.616400 0.601612 O\n0.383600 0.383600 0.601612 O\n0.383600 0.383600 0.898389 O\n0.616400 0.616400 0.398389 O\n-0.000000 0.616400 0.898389 O\n-0.000000 0.383600 0.398389 O\n0.616400 -0.000000 0.601612 O\n0.383600 -0.000000 0.101612 O\n",
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},
{
"id": "jvasp-112537",
"created_at": "2022-09-04T14:38:40.627369Z",
"updated_at": "2022-09-04T14:38:40.627384Z",
"structure_string": "Cu4 Ni4 Sb4 S12\n1.0\n4.865227 0.000000 0.000000\n0.000000 7.490678 0.000000\n0.000000 0.000000 12.392772\nCu Ni Sb S\n4 4 4 12\ndirect\n0.520523 0.618034 0.939801 Cu\n0.020523 0.881966 0.060199 Cu\n0.479477 0.118034 0.560199 Cu\n0.979478 0.381966 0.439801 Cu\n0.989872 0.868742 0.747850 Ni\n0.489872 0.631259 0.252150 Ni\n0.010129 0.368741 0.752150 Ni\n0.510129 0.131259 0.247850 Ni\n0.431114 0.127706 0.864542 Sb\n0.931115 0.372294 0.135457 Sb\n0.568886 0.627706 0.635457 Sb\n0.068886 0.872294 0.364542 Sb\n0.782007 0.370186 0.910192 S\n0.770657 0.870167 0.905881 S\n0.270657 0.629833 0.094119 S\n0.229343 0.370167 0.594119 S\n0.729344 0.129833 0.405881 S\n0.221619 0.622053 0.796112 S\n0.721619 0.877947 0.203888 S\n0.778382 0.122053 0.703888 S\n0.278381 0.377947 0.296112 S\n0.217994 0.870186 0.589807 S\n0.717994 0.629814 0.410192 S\n0.282006 0.129814 0.089807 S\n",
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},
{
"id": "jvasp-112920",
"created_at": "2022-09-04T14:38:45.276954Z",
"updated_at": "2022-09-04T14:38:45.276983Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.839562 0.000000 0.000000\n-0.000000 7.211195 3.602661\n0.000000 -0.164621 9.651550\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.835027 0.830600 Li\n0.500000 0.495902 0.510600 Li\n0.500000 0.169248 0.157889 Li\n0.000000 0.485260 0.988983 Li\n0.000000 0.178350 0.674199 Li\n0.000000 0.836720 0.335827 Li\n0.500000 0.333346 0.832126 Li\n0.000000 0.010142 0.997108 Mn\n0.000000 0.658175 0.668933 Mn\n0.000000 0.333809 0.332004 Mn\n0.500000 0.663291 0.166955 Mn\n0.500000 0.001130 0.502108 Co\n0.500000 0.071812 0.849533 O\n0.500000 0.757193 0.511834 O\n0.500000 0.416183 0.176582 O\n0.000000 0.747863 0.014662 O\n0.000000 0.437441 0.662294 O\n0.000000 0.086479 0.350093 O\n0.500000 0.594714 0.817047 O\n0.500000 0.249998 0.486273 O\n0.500000 0.909253 0.157009 O\n0.000000 0.229253 0.004565 O\n0.000000 0.916880 0.651068 O\n0.000000 0.582540 0.321704 O\n",
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{
"id": "jvasp-111688",
"created_at": "2022-09-04T14:38:37.938676Z",
"updated_at": "2022-09-04T14:38:37.938700Z",
"structure_string": "Tm4 Ni4 B16\n1.0\n3.407293 0.000000 0.000000\n0.000000 5.861359 0.000000\n0.000000 0.000000 11.371729\nTm Ni B\n4 4 16\ndirect\n0.000000 0.627146 0.349723 Tm\n0.000000 0.372855 0.650277 Tm\n0.000000 0.127145 0.150277 Tm\n0.000000 0.872855 0.849723 Tm\n0.000000 0.634545 0.088951 Ni\n0.000000 0.365455 0.911049 Ni\n0.000000 0.134545 0.411049 Ni\n0.000000 0.865455 0.588951 Ni\n0.500000 0.022369 0.691842 B\n0.500000 0.977631 0.308158 B\n0.500000 0.613575 0.952369 B\n0.500000 0.386425 0.047631 B\n0.500000 0.113575 0.547631 B\n0.500000 0.886425 0.452369 B\n0.500000 0.637003 0.532686 B\n0.500000 0.714446 0.685200 B\n0.500000 0.137003 0.967314 B\n0.500000 0.862997 0.032686 B\n0.500000 0.477631 0.191842 B\n0.500000 0.285554 0.314800 B\n0.500000 0.214446 0.814800 B\n0.500000 0.785554 0.185200 B\n0.500000 0.362997 0.467314 B\n0.500000 0.522369 0.808158 B\n",
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],
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"formula_full": "Tm4 Ni4 B16",
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{
"id": "jvasp-30793",
"created_at": "2022-09-04T14:38:39.877355Z",
"updated_at": "2022-09-04T14:38:39.877376Z",
"structure_string": "Sb8 O16\n1.0\n6.162902 -0.214624 2.232049\n-0.199614 5.921052 0.826085\n4.181084 1.670383 11.925923\nSb O\n8 16\ndirect\n0.621421 0.808686 0.396249 Sb\n0.378794 0.691326 0.103747 Sb\n0.379557 0.191483 0.603649 Sb\n0.620236 0.308495 0.896363 Sb\n0.000525 0.500080 0.499934 Sb\n-0.000523 -0.000082 0.000065 Sb\n0.000522 0.000074 0.499928 Sb\n-0.000514 0.499926 0.000070 Sb\n0.304308 0.005134 0.005952 O\n0.305541 0.505409 0.505663 O\n0.314141 0.502339 -0.001563 O\n0.315383 0.002589 0.498134 O\n0.694687 -0.005305 -0.005848 O\n0.695473 0.494757 0.494227 O\n0.825181 0.172088 0.141111 O\n0.173102 0.327793 0.856958 O\n0.173802 0.827756 0.859004 O\n-0.173623 0.672253 0.640993 O\n0.685642 -0.002423 0.501738 O\n-0.172801 0.172206 0.643039 O\n0.825883 0.672068 0.143166 O\n0.173804 0.827927 0.356841 O\n0.174612 0.327899 0.358888 O\n0.684844 0.497525 0.001687 O\n",
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"volume": 369.429174325143,
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},
{
"id": "jvasp-112921",
"created_at": "2022-09-04T14:38:45.312978Z",
"updated_at": "2022-09-04T14:38:45.313012Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.991284 0.184424 -0.582090\n-1.916500 5.237719 -0.977100\n0.080217 -0.102669 7.503987\nLi Mn O\n7 5 12\ndirect\n0.501260 0.748804 0.000901 Li\n0.499523 0.079837 0.343806 Li\n0.493202 0.407588 0.658741 Li\n0.498739 0.251195 -0.000901 Li\n0.506798 0.592411 0.341259 Li\n0.500476 0.920162 0.656194 Li\n0.000000 -0.000000 0.500000 Li\n-0.001340 0.328983 0.826372 Mn\n0.000451 0.164498 0.170910 Mn\n0.001340 0.671017 0.173629 Mn\n-0.000450 0.835502 0.829091 Mn\n0.000000 0.500000 0.500000 Mn\n0.231578 0.774751 0.408763 O\n0.779185 0.549440 0.921804 O\n0.768105 0.876791 0.239815 O\n0.768421 0.225248 0.591237 O\n0.774487 0.049293 0.918744 O\n0.771992 0.380592 0.253108 O\n0.771737 0.704473 0.592871 O\n0.225512 0.950706 0.081257 O\n0.228262 0.295526 0.407130 O\n0.228008 0.619407 0.746892 O\n0.220814 0.450559 0.078196 O\n0.231894 0.123208 0.760185 O\n",
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"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.8332474252873565,
"spacegroup": 2
},
{
"id": "jvasp-42164",
"created_at": "2022-09-04T14:38:32.462972Z",
"updated_at": "2022-09-04T14:38:32.462992Z",
"structure_string": "Fe8 O6 F10\n1.0\n0.000000 6.049648 -0.020510\n4.729136 0.000000 0.000000\n0.000000 -2.964172 -9.526152\nFe O F\n8 6 10\ndirect\n0.303934 0.449488 0.356868 Fe\n0.068716 0.504830 0.871973 Fe\n0.564067 0.531499 0.891512 Fe\n0.828338 0.512557 0.397787 Fe\n0.435933 0.031499 0.108487 Fe\n0.171663 0.012557 0.602213 Fe\n0.931284 0.004829 0.128027 Fe\n0.696066 0.949489 0.643132 Fe\n0.241773 0.187788 0.207242 O\n0.115718 0.298572 0.464870 O\n0.367053 0.315481 0.970123 O\n0.632947 0.815482 0.029877 O\n0.884283 0.798573 0.535129 O\n0.758228 0.687788 0.792758 O\n0.740253 0.218643 0.232904 F\n0.389655 0.786424 0.520222 F\n0.136162 0.789714 0.025737 F\n0.516513 0.700361 0.276168 F\n0.013377 0.704646 0.275666 F\n0.259747 0.718643 0.767096 F\n0.863839 0.289714 0.974263 F\n0.610346 0.286424 0.479778 F\n0.986624 0.204645 0.724333 F\n0.483488 0.200361 0.723832 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.459764547967742,
"density_atomic": 0.08796783810701743,
"volume": 272.8269844576919,
"volume_molar": 6.8458437647106365,
"formula_full": "Fe8 O6 F10",
"formula_reduced": "Fe4O3F5",
"formula_anonymous": "A3B4C5",
"energy_above_hull": 1.9086703260416664,
"spacegroup": 4
}
]
}