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{
"id": "mp-556857",
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"structure_string": "V4 Cd4 O12\n1.0\n3.645110 0.000000 0.000000\n0.000000 5.328891 0.000000\n0.000000 0.000000 14.580335\nV Cd O\n4 4 12\ndirect\n0.750000 0.917712 0.919106 V\n0.250000 0.082288 0.080894 V\n0.750000 0.582288 0.419106 V\n0.250000 0.417712 0.580894 V\n0.750000 0.629950 0.180460 Cd\n0.250000 0.129950 0.319540 Cd\n0.250000 0.370050 0.819540 Cd\n0.750000 0.870050 0.680460 Cd\n0.250000 0.890070 0.192700 O\n0.750000 0.109930 0.807300 O\n0.250000 0.609930 0.692700 O\n0.750000 0.390070 0.307301 O\n0.750000 0.892670 0.389300 O\n0.250000 0.392670 0.110700 O\n0.250000 0.107330 0.610700 O\n0.750000 0.607330 0.889300 O\n0.750000 0.538930 0.555786 O\n0.750000 0.961070 0.055786 O\n0.250000 0.461070 0.444214 O\n0.250000 0.038930 0.944214 O\n",
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{
"id": "mp-1197449",
"created_at": "2022-09-04T14:42:23.321896Z",
"structure_string": "H32 Os2 C8 S8 Br16 N16 O6\n1.0\n6.187998 -7.190590 0.000000\n6.187998 7.190590 0.000000\n0.000000 0.000000 17.368112\nH Os C S Br N O\n32 2 8 8 16 16 6\ndirect\n0.380796 0.107115 0.168017 H\n0.107115 0.380796 0.831983 H\n0.380796 0.107115 0.331983 H\n0.107115 0.380796 0.668017 H\n0.619204 0.892885 0.831983 H\n0.892885 0.619204 0.168017 H\n0.619204 0.892885 0.668017 H\n0.892885 0.619204 0.331983 H\n0.365978 0.934319 0.120652 H\n0.934319 0.365978 0.879348 H\n0.365978 0.934319 0.379348 H\n0.934319 0.365978 0.620652 H\n0.634022 0.065681 0.879348 H\n0.065681 0.634022 0.120652 H\n0.634022 0.065681 0.620652 H\n0.065681 0.634022 0.379348 H\n0.283152 0.066672 0.938524 H\n0.066672 0.283152 0.061476 H\n0.283152 0.066672 0.561476 H\n0.066672 0.283152 0.438524 H\n0.716848 0.933328 0.061476 H\n0.933328 0.716848 0.938524 H\n0.716848 0.933328 0.438524 H\n0.933328 0.716848 0.561476 H\n0.313046 0.914637 0.991069 H\n0.914637 0.313046 0.008931 H\n0.313046 0.914637 0.508931 H\n0.914637 0.313046 0.491069 H\n0.686954 0.085363 0.008931 H\n0.085363 0.686954 0.991069 H\n0.686954 0.085363 0.491069 H\n0.085363 0.686954 0.508931 H\n0.154089 0.845911 0.750000 Os\n0.845911 0.154089 0.250000 Os\n0.336138 0.098940 0.052128 C\n0.098940 0.336138 0.947872 C\n0.336138 0.098940 0.447872 C\n0.098940 0.336138 0.552128 C\n0.663862 0.901060 0.947872 C\n0.901060 0.663862 0.052128 C\n0.663862 0.901060 0.552128 C\n0.901060 0.663862 0.447872 C\n0.332466 0.286583 0.055393 S\n0.286583 0.332466 0.944607 S\n0.332466 0.286583 0.444607 S\n0.286583 0.332466 0.555393 S\n0.667534 0.713417 0.944607 S\n0.713417 0.667534 0.055393 S\n0.667534 0.713417 0.555393 S\n0.713417 0.667534 0.444607 S\n0.029416 0.970584 0.649289 Br\n0.970584 0.029416 0.350711 Br\n0.029416 0.970584 0.850711 Br\n0.970584 0.029416 0.149289 Br\n0.350525 0.049994 0.750000 Br\n0.049994 0.350525 0.250000 Br\n0.649475 0.950006 0.250000 Br\n0.950006 0.649475 0.750000 Br\n0.275689 0.724311 0.850742 Br\n0.724311 0.275689 0.149258 Br\n0.275689 0.724311 0.649258 Br\n0.724311 0.275689 0.350742 Br\n0.307284 0.692716 0.078456 Br\n0.692716 0.307284 0.921544 Br\n0.307284 0.692716 0.421544 Br\n0.692716 0.307284 0.578456 Br\n0.368115 0.043624 0.118172 N\n0.043624 0.368115 0.881828 N\n0.368115 0.043624 0.381828 N\n0.043624 0.368115 0.618172 N\n0.631885 0.956376 0.881828 N\n0.956376 0.631885 0.118172 N\n0.631885 0.956376 0.618172 N\n0.956376 0.631885 0.381828 N\n0.313110 0.022873 0.988424 N\n0.022873 0.313110 0.011576 N\n0.313110 0.022873 0.511576 N\n0.022873 0.313110 0.488424 N\n0.686890 0.977127 0.011576 N\n0.977127 0.686890 0.988424 N\n0.686890 0.977127 0.488424 N\n0.977127 0.686890 0.511576 N\n0.385239 0.213526 0.250000 O\n0.213526 0.385239 0.750000 O\n0.614761 0.786474 0.750000 O\n0.786474 0.614761 0.250000 O\n0.472402 0.527598 0.250000 O\n0.527598 0.472402 0.750000 O\n",
"nsites": 88,
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"elements": [
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],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.5396774531553965,
"density_atomic": 0.056935793062024634,
"volume": 1545.6006716923164,
"volume_molar": 10.577073640547361,
"formula_full": "H32 Os2 C8 S8 Br16 N16 O6",
"formula_reduced": "H16OsC4S4Br8N8O3",
"formula_anonymous": "AB3C4D4E8F8G16",
"energy": -452.06614723,
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"updated_at": "2021-11-28T01:35:44.476000Z",
"spacegroup": 63
},
{
"id": "mp-1477",
"created_at": "2022-09-04T14:42:23.329661Z",
"structure_string": "Ba8 Si16\n1.0\n6.777850 0.000000 0.000000\n0.000000 9.009468 0.000000\n0.000000 0.000000 11.602143\nBa Si\n8 16\ndirect\n0.250000 0.015173 0.308690 Ba\n0.250000 0.515173 0.191310 Ba\n0.750000 0.984827 0.691310 Ba\n0.750000 0.484827 0.808690 Ba\n0.250000 0.840691 0.906650 Ba\n0.250000 0.340691 0.593350 Ba\n0.750000 0.159309 0.093350 Ba\n0.750000 0.659309 0.406650 Ba\n0.250000 0.417095 0.907999 Si\n0.250000 0.917095 0.592001 Si\n0.750000 0.582905 0.092001 Si\n0.750000 0.082905 0.407999 Si\n0.250000 0.197694 0.033060 Si\n0.250000 0.697694 0.466940 Si\n0.750000 0.802306 0.966940 Si\n0.750000 0.302306 0.533060 Si\n0.072541 0.194270 0.853256 Si\n0.427459 0.694270 0.646744 Si\n0.572541 0.805730 0.146744 Si\n0.927459 0.305730 0.353256 Si\n0.927459 0.805730 0.146744 Si\n0.572541 0.305730 0.353256 Si\n0.427459 0.194270 0.853256 Si\n0.072541 0.694270 0.646744 Si\n",
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"elements": [
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"density": 3.628158493276176,
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"volume": 708.4828050470915,
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"formula_full": "Ba8 Si16",
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},
{
"id": "mp-669594",
"created_at": "2022-09-04T14:42:17.445767Z",
"structure_string": "Pr20 Ga12\n1.0\n7.971739 0.000000 0.000000\n0.000000 7.971739 0.000000\n0.000000 0.000000 14.718382\nPr Ga\n20 12\ndirect\n0.815518 0.840406 0.603043 Pr\n0.184482 0.840406 0.103043 Pr\n0.159594 0.815518 0.396957 Pr\n0.000000 0.500000 0.719560 Pr\n0.840406 0.184482 0.396957 Pr\n0.684482 0.659594 0.396957 Pr\n0.659594 0.315518 0.603043 Pr\n0.340406 0.684482 0.603043 Pr\n0.000000 0.500000 0.219560 Pr\n0.659594 0.684482 0.103043 Pr\n0.684482 0.340406 0.896957 Pr\n0.840406 0.815518 0.896957 Pr\n0.315518 0.340406 0.396957 Pr\n0.184482 0.159594 0.603043 Pr\n0.815518 0.159594 0.103043 Pr\n0.315518 0.659594 0.896957 Pr\n0.340406 0.315518 0.103043 Pr\n0.500000 0.000000 0.280440 Pr\n0.159594 0.184482 0.896957 Pr\n0.500000 0.000000 0.780440 Pr\n0.618570 0.381430 0.250000 Ga\n0.118570 0.881430 0.750000 Ga\n0.381430 0.381430 0.750000 Ga\n0.381430 0.618570 0.250000 Ga\n0.881430 0.881430 0.250000 Ga\n0.618570 0.618570 0.750000 Ga\n0.000000 0.500000 0.503506 Ga\n0.881430 0.118570 0.750000 Ga\n0.500000 0.000000 0.496494 Ga\n0.500000 0.000000 0.996494 Ga\n0.118570 0.118570 0.250000 Ga\n0.000000 0.500000 0.003506 Ga\n",
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"formula_full": "Pr20 Ga12",
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{
"id": "mp-1198731",
"created_at": "2022-09-04T14:42:24.384956Z",
"structure_string": "Na4 Tb4 Si8 O24\n1.0\n13.903886 0.000000 0.000000\n0.000000 5.483584 0.000000\n0.000000 2.636850 7.233068\nNa Tb Si O\n4 4 8 24\ndirect\n0.268349 0.861160 0.043326 Na\n0.768349 0.138840 0.456674 Na\n0.731651 0.138840 0.956674 Na\n0.231651 0.861160 0.543326 Na\n0.005545 0.017656 0.247874 Tb\n0.505545 0.982344 0.252126 Tb\n0.994455 0.982344 0.752126 Tb\n0.494455 0.017656 0.747874 Tb\n0.139850 0.427646 0.355678 Si\n0.639850 0.572354 0.144322 Si\n0.860150 0.572354 0.644322 Si\n0.360150 0.427646 0.855678 Si\n0.361568 0.418431 0.432407 Si\n0.861568 0.581569 0.067593 Si\n0.638432 0.581569 0.567593 Si\n0.138432 0.418431 0.932407 Si\n0.250344 0.314987 0.420111 O\n0.750344 0.685013 0.079889 O\n0.749656 0.685013 0.579889 O\n0.249656 0.314987 0.920111 O\n0.122528 0.383803 0.154257 O\n0.622528 0.616197 0.345743 O\n0.877472 0.616197 0.845743 O\n0.377472 0.383803 0.654257 O\n0.065836 0.210400 0.481901 O\n0.565836 0.789600 0.018099 O\n0.934164 0.789600 0.518099 O\n0.434164 0.210400 0.981901 O\n0.133479 0.730667 0.331109 O\n0.633479 0.269333 0.168891 O\n0.866521 0.269333 0.668891 O\n0.366521 0.730667 0.831109 O\n0.436694 0.200631 0.418473 O\n0.936694 0.799369 0.081527 O\n0.563306 0.799369 0.581527 O\n0.063306 0.200631 0.918473 O\n0.374136 0.715820 0.302582 O\n0.874136 0.284180 0.197418 O\n0.625864 0.284180 0.697418 O\n0.125864 0.715820 0.802582 O\n",
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{
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"structure_string": "Sc4 Ni4 P4\n1.0\n3.737354 0.000000 0.000000\n0.000000 6.336824 0.000000\n0.000000 0.000000 7.094411\nSc Ni P\n4 4 4\ndirect\n0.750000 0.478788 0.815666 Sc\n0.250000 0.021212 0.315666 Sc\n0.750000 0.978788 0.684334 Sc\n0.250000 0.521212 0.184334 Sc\n0.250000 0.640195 0.560849 Ni\n0.250000 0.140195 0.939151 Ni\n0.750000 0.859805 0.060849 Ni\n0.750000 0.359805 0.439151 Ni\n0.250000 0.766178 0.881114 P\n0.250000 0.266178 0.618886 P\n0.750000 0.233822 0.118886 P\n0.750000 0.733822 0.381114 P\n",
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"formula_full": "Sc4 Ni4 P4",
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{
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"structure_string": "Na4 Zr2 P2 C2 O20\n1.0\n3.347898 6.302161 0.000000\n-3.347898 6.302161 0.000000\n0.000000 5.596592 10.112690\nNa Zr P C O\n4 2 2 2 20\ndirect\n0.278781 0.780865 0.678784 Na\n0.219135 0.721219 0.321216 Na\n0.721219 0.219135 0.321216 Na\n0.780865 0.278781 0.678784 Na\n0.177200 0.177200 0.867370 Zr\n0.822800 0.822800 0.132630 Zr\n0.750927 0.750927 0.872363 P\n0.249073 0.249073 0.127637 P\n0.295493 0.295493 0.601855 C\n0.704507 0.704507 0.398145 C\n0.874367 0.498684 0.857611 O\n0.501316 0.125633 0.142389 O\n0.125633 0.501316 0.142389 O\n0.498684 0.874367 0.857611 O\n0.267422 0.267422 0.981952 O\n0.732578 0.732578 0.018048 O\n0.885883 0.885883 0.775213 O\n0.114117 0.114117 0.224787 O\n0.651301 0.651301 0.522173 O\n0.348699 0.348699 0.477827 O\n0.350598 0.350598 0.674266 O\n0.649402 0.649402 0.325734 O\n0.174550 0.174550 0.675006 O\n0.825450 0.825450 0.324994 O\n0.012827 0.012827 0.058033 O\n0.987173 0.987173 0.941967 O\n0.461687 0.461687 0.835484 O\n0.538313 0.538313 0.164516 O\n0.054209 0.054209 0.485803 O\n0.945791 0.945791 0.514197 O\n",
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{
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"structure_string": "Mn4 Ge2 O8\n1.0\n3.012154 0.000000 0.000000\n0.000000 5.346736 0.000000\n0.000000 0.000000 9.413830\nMn Ge O\n4 2 8\ndirect\n0.500001 0.436462 0.823294 Mn\n0.500001 0.563538 0.176706 Mn\n0.500001 0.936461 0.676706 Mn\n0.500001 0.063537 0.323294 Mn\n0.000000 0.499999 0.500001 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.130073 0.812757 O\n0.000000 0.869926 0.187243 O\n0.000000 0.630074 0.687243 O\n0.000000 0.369927 0.312757 O\n0.500001 0.269422 0.543073 O\n0.500001 0.730578 0.456927 O\n0.500001 0.230577 0.043074 O\n0.500001 0.769421 0.956927 O\n",
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