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{
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{
"id": "jvasp-55237",
"created_at": "2022-09-04T14:38:12.014089Z",
"updated_at": "2022-09-04T14:38:12.014105Z",
"structure_string": "Lu8 Zn4 S16\n1.0\n6.256414 0.000000 0.000000\n0.000000 7.678383 0.000000\n0.000000 0.000000 13.216376\nLu Zn S\n8 4 16\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.002880 0.750000 0.265273 Lu\n0.502880 0.250000 0.234727 Lu\n0.997119 0.250000 0.734727 Lu\n0.497119 0.750000 0.765273 Lu\n0.912789 0.750000 0.592131 Zn\n0.412790 0.250000 0.907870 Zn\n0.087210 0.250000 0.407870 Zn\n0.587210 0.750000 0.092130 Zn\n0.721429 0.250000 0.409943 S\n0.221429 0.750000 0.090057 S\n0.753370 0.750000 0.427487 S\n0.253370 0.250000 0.072513 S\n0.246630 0.250000 0.572513 S\n0.746629 0.750000 0.927488 S\n0.759651 0.991704 0.168883 S\n0.759651 0.508296 0.168883 S\n0.240349 0.491704 0.831117 S\n0.740348 0.508296 0.668883 S\n0.240349 0.008296 0.831117 S\n0.740348 0.991704 0.668883 S\n0.778571 0.250000 0.909943 S\n0.259651 0.491704 0.331117 S\n0.259651 0.008296 0.331117 S\n0.278571 0.750000 0.590057 S\n",
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{
"id": "jvasp-19108",
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"structure_string": "Sr8 Sn4 O16\n1.0\n5.834021 0.000000 0.000000\n0.000000 5.834021 0.000000\n0.000000 0.000000 12.530012\nSr Sn O\n8 4 16\ndirect\n0.762740 0.262740 0.103249 Sr\n0.237260 0.262740 0.603249 Sr\n0.762740 0.737260 0.603249 Sr\n0.262740 0.237260 0.896750 Sr\n0.737260 0.762740 0.896750 Sr\n0.237260 0.737260 0.103249 Sr\n0.262740 0.762740 0.396751 Sr\n0.737260 0.237260 0.396751 Sr\n0.250000 0.750000 0.750000 Sn\n0.750000 0.750000 0.250000 Sn\n0.250000 0.250000 0.250000 Sn\n0.750000 0.250000 0.750000 Sn\n0.000000 0.000000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.790887 0.290887 0.586308 O\n0.209113 0.709113 0.586308 O\n0.290887 0.790887 0.913692 O\n0.790887 0.709113 0.086308 O\n0.209113 0.290887 0.086308 O\n0.000000 0.500000 0.278687 O\n0.290887 0.209113 0.413692 O\n0.709113 0.209113 0.913692 O\n0.500000 0.000000 0.721313 O\n0.500000 0.000000 0.221313 O\n0.000000 0.000000 0.750000 O\n0.000000 0.500000 0.778687 O\n0.709113 0.790887 0.413692 O\n0.500000 0.500000 0.250000 O\n",
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"spacegroup": 138
},
{
"id": "jvasp-29255",
"created_at": "2022-09-04T14:37:38.893993Z",
"updated_at": "2022-09-04T14:37:38.894018Z",
"structure_string": "Zr2 Pb6 F20\n1.0\n6.040511 0.000000 0.000000\n-0.000000 8.180523 -1.519507\n0.000000 -0.044039 8.320332\nZr Pb F\n2 6 20\ndirect\n0.750000 0.818204 0.181796 Zr\n0.250000 0.181796 0.818204 Zr\n0.750000 0.388698 0.611302 Pb\n0.750000 0.321724 0.108721 Pb\n0.250000 0.678275 0.891278 Pb\n0.250000 0.108721 0.321724 Pb\n0.750000 0.891278 0.678275 Pb\n0.250000 0.611302 0.388698 Pb\n0.461904 0.152911 0.604575 F\n0.961904 0.847088 0.395425 F\n0.538096 0.604575 0.152911 F\n0.038096 0.395425 0.847088 F\n0.538096 0.847088 0.395425 F\n0.038096 0.152911 0.604575 F\n0.750000 0.077424 0.258149 F\n0.500000 0.363720 0.363720 F\n0.000000 0.636279 0.636279 F\n0.500000 0.636279 0.636279 F\n0.000000 0.363720 0.363720 F\n0.954283 0.100974 0.899026 F\n0.454283 0.899025 0.100974 F\n0.045717 0.899025 0.100974 F\n0.545717 0.100974 0.899026 F\n0.750000 0.741851 0.922576 F\n0.250000 0.258149 0.077424 F\n0.250000 0.922576 0.741851 F\n0.961904 0.604575 0.152911 F\n0.461904 0.395425 0.847088 F\n",
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{
"id": "jvasp-38268",
"created_at": "2022-09-04T14:38:19.938159Z",
"updated_at": "2022-09-04T14:38:19.938168Z",
"structure_string": "Rb4 Mg4 P4 O16\n1.0\n5.448183 0.000000 0.000000\n0.000000 8.753418 0.000000\n0.000000 0.000000 9.357220\nRb Mg P O\n4 4 4 16\ndirect\n0.230720 0.497481 0.220649 Rb\n0.230720 0.997481 0.279351 Rb\n0.730720 0.002520 0.720649 Rb\n0.730720 0.502520 0.779351 Rb\n0.246522 0.310757 0.580260 Mg\n0.246522 0.810757 0.919740 Mg\n0.746522 0.189243 0.080260 Mg\n0.746522 0.689243 0.419740 Mg\n0.746231 0.294770 0.417377 P\n0.746231 0.794770 0.082623 P\n0.246231 0.205230 0.917377 P\n0.246231 0.705230 0.582623 P\n0.848712 0.243558 0.270825 O\n0.848712 0.743558 0.229175 O\n0.735631 0.470361 0.421952 O\n0.735631 0.970361 0.078048 O\n0.484316 0.229499 0.442242 O\n0.484316 0.729499 0.057758 O\n0.420066 0.765427 0.463558 O\n0.984316 0.270501 0.942242 O\n0.348712 0.256442 0.770825 O\n0.348712 0.756442 0.729175 O\n0.235632 0.029640 0.921952 O\n0.235632 0.529640 0.578048 O\n0.920066 0.234573 0.536442 O\n0.984316 0.770501 0.557758 O\n0.420066 0.265427 0.036442 O\n0.920066 0.734574 0.963558 O\n",
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{
"id": "jvasp-43938",
"created_at": "2022-09-04T14:37:14.396732Z",
"updated_at": "2022-09-04T14:37:14.396755Z",
"structure_string": "Li8 V4 F16\n1.0\n5.450851 0.000000 0.000000\n0.000000 5.878389 0.000000\n0.000000 0.000000 9.548055\nLi V F\n8 4 16\ndirect\n0.201325 0.053178 0.786160 Li\n0.854152 0.865498 0.918155 Li\n0.354152 0.634502 0.418155 Li\n0.701325 0.446822 0.286160 Li\n0.201325 0.553178 0.713840 Li\n0.854152 0.365498 0.581845 Li\n0.354152 0.134502 0.081845 Li\n0.701325 0.946822 0.213840 Li\n0.164697 0.139326 0.385779 V\n0.664697 0.360674 0.885779 V\n0.164697 0.639326 0.114221 V\n0.664697 0.860674 0.614221 V\n0.698466 0.082343 0.024224 F\n0.984314 0.311939 0.766233 F\n0.484314 0.188061 0.266233 F\n0.198466 0.417657 0.524224 F\n0.027182 0.382661 0.246889 F\n0.825864 0.600649 0.015476 F\n0.325864 0.399352 0.984524 F\n0.027182 0.882661 0.253112 F\n0.698466 0.582343 0.475777 F\n0.984314 0.811939 0.733767 F\n0.484314 0.688061 0.233767 F\n0.198466 0.917657 0.975777 F\n0.527182 0.117339 0.746889 F\n0.825864 0.100648 0.484524 F\n0.527182 0.617339 0.753112 F\n0.325864 0.899352 0.515476 F\n",
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{
"id": "jvasp-101961",
"created_at": "2022-09-04T14:36:55.041210Z",
"updated_at": "2022-09-04T14:36:55.041228Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.022758 0.104233 0.428257\n1.073276 4.187673 0.294830\n0.058064 -0.055964 13.365775\nCd H C O\n1 14 9 4\ndirect\n0.502744 0.972637 0.831660 Cd\n0.472249 0.936414 0.436277 H\n0.886899 0.129446 0.177975 H\n0.509300 0.141526 0.121314 H\n0.709757 0.774129 0.277757 H\n0.790246 0.409144 0.348285 H\n0.100783 0.926614 0.380521 H\n0.509527 0.386330 0.515662 H\n0.942956 0.621402 0.084856 H\n0.509255 0.715144 0.053192 H\n0.204286 0.656971 0.212390 H\n0.285215 0.290686 0.282142 H\n0.124452 0.978343 0.587253 H\n0.796543 0.787137 0.591647 H\n0.109941 0.401500 0.472504 H\n0.863690 0.335540 0.970647 C\n0.738735 0.518171 0.066670 C\n0.647231 0.292365 0.152819 C\n0.411809 0.462866 0.242338 C\n0.264636 0.552227 0.495077 C\n0.344141 0.772919 0.406886 C\n0.079483 0.739004 0.588447 C\n0.188900 0.582028 0.689277 C\n0.583048 0.602504 0.317797 C\n0.134039 0.098785 0.971659 O\n0.080197 0.754333 0.767995 O\n0.390308 0.300475 0.691644 O\n0.686958 0.414828 0.894135 O\n",
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{
"id": "jvasp-47885",
"created_at": "2022-09-04T14:37:06.193566Z",
"updated_at": "2022-09-04T14:37:06.193580Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.598137 0.000000 0.000000\n0.000000 5.885690 0.000000\n0.000000 0.000000 9.990649\nLi Co Si O\n4 4 4 16\ndirect\n0.019371 0.006527 0.220829 Li\n0.480629 0.006527 0.720829 Li\n0.519371 0.506527 0.279171 Li\n0.980630 0.506527 0.779171 Li\n-0.000002 0.256525 0.500002 Co\n0.500002 0.256525 0.000001 Co\n0.499998 0.756524 -0.000001 Co\n0.000002 0.756524 0.499999 Co\n0.922799 0.006529 0.912504 Si\n0.577202 0.006529 0.412504 Si\n0.422799 0.506529 0.587497 Si\n0.077202 0.506529 0.087497 Si\n0.778321 0.238887 0.852280 O\n0.782653 0.506531 0.581356 O\n0.717348 0.506531 0.081356 O\n0.721680 0.238887 0.352280 O\n0.721680 0.774172 0.352279 O\n0.760515 0.006531 0.561995 O\n0.239486 0.506531 0.438005 O\n0.221679 0.274172 0.147721 O\n0.278321 0.738887 0.647720 O\n0.282652 0.006531 0.918644 O\n0.217348 0.006531 0.418644 O\n0.221679 0.738887 0.147720 O\n0.778321 0.774172 0.852279 O\n0.260515 0.506531 0.938005 O\n0.278321 0.274172 0.647721 O\n0.739486 0.006531 0.061995 O\n",
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{
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"created_at": "2022-09-04T14:36:17.472920Z",
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"structure_string": "Ca4 Lu8 O16\n1.0\n3.282141 0.000000 0.000000\n-0.000000 9.683489 0.000000\n0.000000 0.000000 11.528976\nCa Lu O\n4 8 16\ndirect\n0.750000 0.753987 0.350692 Ca\n0.250000 0.246013 0.649309 Ca\n0.750000 0.253987 0.149308 Ca\n0.250000 0.746013 0.850692 Ca\n0.250000 0.077650 0.887155 Lu\n0.750000 0.922350 0.112846 Lu\n0.750000 0.422350 0.387155 Lu\n0.250000 0.577650 0.612846 Lu\n0.750000 0.922801 0.610313 Lu\n0.250000 0.577199 0.110313 Lu\n0.750000 0.422801 0.889687 Lu\n0.250000 0.077199 0.389687 Lu\n0.750000 0.510572 0.214568 O\n0.250000 0.577886 0.420457 O\n0.750000 0.422114 0.579544 O\n0.250000 0.989428 0.714568 O\n0.750000 0.010572 0.285432 O\n0.250000 0.489428 0.785432 O\n0.250000 0.369524 0.021057 O\n0.250000 0.787166 0.180526 O\n0.250000 0.869524 0.478943 O\n0.750000 0.130476 0.521057 O\n0.250000 0.287166 0.319474 O\n0.750000 0.712834 0.680526 O\n0.750000 0.922114 0.920457 O\n0.750000 0.212834 0.819474 O\n0.750000 0.630476 0.978943 O\n0.250000 0.077886 0.079544 O\n",
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{
"id": "jvasp-117436",
"created_at": "2022-09-04T14:38:27.447957Z",
"updated_at": "2022-09-04T14:38:27.447978Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.787645 -0.000019 -0.000246\n0.000048 9.619629 -0.000342\n0.000360 0.000241 6.975047\nLi Ni P O\n4 4 4 16\ndirect\n0.240329 0.173408 0.987663 Li\n0.740330 0.326592 0.487663 Li\n0.240329 0.673408 0.512338 Li\n0.740331 0.826592 0.012336 Li\n0.721076 0.372612 0.985787 Ni\n0.221076 0.627388 0.014213 Ni\n0.221074 0.127389 0.485788 Ni\n0.721074 0.872612 0.514212 Ni\n0.255216 0.906866 0.240157 P\n0.755217 0.593134 0.740156 P\n0.255216 0.406866 0.259844 P\n0.755215 0.093133 0.759844 P\n0.129465 0.324286 0.427884 O\n0.629466 0.175714 0.927883 O\n0.129574 0.867506 0.442562 O\n0.629574 0.632495 0.942561 O\n0.129572 0.367504 0.057439 O\n0.629573 0.132495 0.557438 O\n0.572027 0.874472 0.251596 O\n0.698167 0.435446 0.715117 O\n0.572028 0.374472 0.248403 O\n0.072026 0.125528 0.748404 O\n0.698167 0.935446 0.784883 O\n0.198167 0.564554 0.284884 O\n0.629467 0.675714 0.572116 O\n0.198165 0.064554 0.215116 O\n0.072027 0.625528 0.751598 O\n0.129466 0.824285 0.072117 O\n",
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{
"id": "jvasp-116801",
"created_at": "2022-09-04T14:38:45.726238Z",
"updated_at": "2022-09-04T14:38:45.726267Z",
"structure_string": "Pr4 B4 Mo2 O18\n1.0\n5.163476 -0.017445 1.264555\n1.636573 6.606216 1.868033\n-0.005225 -0.017722 10.608445\nPr B Mo O\n4 4 2 18\ndirect\n0.844844 0.794832 0.952547 Pr\n0.370184 0.079547 0.685312 Pr\n0.629817 0.920453 0.314688 Pr\n0.155157 0.205168 0.047453 Pr\n0.739245 0.249084 0.843099 B\n0.457549 0.589469 0.862286 B\n0.542452 0.410531 0.137714 B\n0.260756 0.750916 0.156900 B\n0.966560 0.291067 0.418692 Mo\n0.033441 0.708933 0.581307 Mo\n0.310000 0.185080 0.442448 O\n0.475549 0.782688 0.855718 O\n0.691732 0.458332 0.813330 O\n0.145751 0.443870 0.622778 O\n0.546495 0.144710 0.859760 O\n0.009024 0.863505 0.134800 O\n0.690001 0.814920 0.557552 O\n0.230460 0.791693 0.428904 O\n0.767071 0.475308 0.076940 O\n0.990977 0.136495 0.865199 O\n0.232930 0.524692 0.923059 O\n0.453506 0.855290 0.140240 O\n0.769541 0.208307 0.571095 O\n0.524452 0.217312 0.144282 O\n0.079487 0.828355 0.701112 O\n0.920514 0.171645 0.298887 O\n0.854250 0.556130 0.377221 O\n0.308269 0.541669 0.186669 O\n",
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{
"id": "jvasp-40678",
"created_at": "2022-09-04T14:37:53.684467Z",
"updated_at": "2022-09-04T14:37:53.684493Z",
"structure_string": "Li4 Mn2 Sn2 P4 O16\n1.0\n0.000000 4.828883 -0.029022\n6.354854 0.000000 0.000000\n0.000000 -0.053279 -11.069897\nLi Mn Sn P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.564987 0.250000 0.208162 Mn\n0.435012 0.750000 0.791838 Mn\n0.026976 0.750000 0.279745 Sn\n0.973023 0.250000 0.720255 Sn\n0.413713 0.250000 0.925555 P\n0.853200 0.750000 0.606268 P\n0.146799 0.250000 0.393732 P\n0.586286 0.750000 0.074445 P\n0.288566 0.052104 0.859382 O\n0.288566 0.447896 0.859382 O\n0.708580 0.555984 0.667416 O\n0.708580 0.944015 0.667416 O\n0.168304 0.750000 0.621250 O\n0.249941 0.250000 0.526720 O\n0.750058 0.750000 0.473280 O\n0.267793 0.750000 0.076434 O\n0.291419 0.055985 0.332584 O\n0.291419 0.444015 0.332584 O\n0.711434 0.552104 0.140618 O\n0.711434 0.947895 0.140618 O\n0.732206 0.250000 0.923566 O\n0.286913 0.250000 0.054725 O\n0.831695 0.250000 0.378751 O\n0.713086 0.750000 0.945275 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Sn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Sn",
"density": 3.690254491815016,
"density_atomic": 0.08242322983742711,
"volume": 339.71005571157116,
"volume_molar": 7.306363475294727,
"formula_full": "Li4 Mn2 Sn2 P4 O16",
"formula_reduced": "Li2MnSn(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.6078341386699506,
"spacegroup": 11
},
{
"id": "jvasp-112783",
"created_at": "2022-09-04T14:38:43.359804Z",
"updated_at": "2022-09-04T14:38:43.359831Z",
"structure_string": "Ca4 Cr8 O16\n1.0\n3.004031 -0.000006 0.000012\n0.000019 9.071385 0.000001\n-0.000043 -0.000008 10.640357\nCa Cr O\n4 8 16\ndirect\n0.750000 0.240342 0.340705 Ca\n0.250001 0.759657 0.659295 Ca\n0.750000 0.740342 0.159295 Ca\n0.250001 0.259657 0.840705 Ca\n0.250001 0.915675 0.398968 Cr\n0.750000 0.084323 0.601032 Cr\n0.750000 0.560162 0.387060 Cr\n0.250001 0.439837 0.612939 Cr\n0.750001 0.584323 0.898968 Cr\n0.250001 0.939837 0.887060 Cr\n0.750000 0.060162 0.112939 Cr\n0.250000 0.415676 0.101032 Cr\n0.750000 0.471030 0.214090 O\n0.250000 0.418958 0.426546 O\n0.750000 0.581041 0.573453 O\n0.250001 0.028969 0.714090 O\n0.750000 0.971030 0.285910 O\n0.250001 0.528969 0.785910 O\n0.250000 0.617205 0.024274 O\n0.250000 0.201515 0.161905 O\n0.250000 0.117205 0.475725 O\n0.750001 0.882794 0.524274 O\n0.250000 0.701515 0.338095 O\n0.750001 0.298484 0.661905 O\n0.750001 0.081041 0.926547 O\n0.750001 0.798484 0.838095 O\n0.750001 0.382794 0.975725 O\n0.250000 0.918958 0.073453 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 4.766282231953796,
"density_atomic": 0.09656590668446711,
"volume": 289.95740796481203,
"volume_molar": 6.2363011613172965,
"formula_full": "Ca4 Cr8 O16",
"formula_reduced": "CaCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.7009341742857145,
"spacegroup": 62
}
]
}