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{
"id": "mp-1077875",
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"structure_string": "Sr2 Rh1 O4\n1.0\n-1.975421 1.975421 6.371592\n1.975421 -1.975421 6.371592\n1.975421 1.975421 -6.371592\nSr Rh O\n2 1 4\ndirect\n0.645524 0.645524 0.000000 Sr\n0.354476 0.354476 0.000000 Sr\n0.000000 0.000000 0.000000 Rh\n0.836908 0.836908 0.000000 O\n0.163092 0.163092 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"formula_full": "Co10 As10 O35",
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"energy": -377.24669055,
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"spacegroup": 2
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{
"id": "mp-1181809",
"created_at": "2022-09-04T14:40:03.396274Z",
"structure_string": "Cr4 N4 O14\n1.0\n4.226393 6.359989 0.000000\n-4.226393 6.359989 0.000000\n0.000000 0.115691 8.759900\nCr N O\n4 4 14\ndirect\n0.067204 0.736896 0.623456 Cr\n0.263104 0.932796 0.876544 Cr\n0.932796 0.263104 0.376544 Cr\n0.736896 0.067204 0.123456 Cr\n0.078130 0.488977 0.180368 N\n0.511023 0.921870 0.319632 N\n0.921870 0.511023 0.819632 N\n0.488977 0.078130 0.680368 N\n0.251553 0.637475 0.517213 O\n0.362525 0.748447 0.982787 O\n0.748447 0.362525 0.482787 O\n0.637475 0.251553 0.017213 O\n0.055333 0.528762 0.760790 O\n0.471238 0.944667 0.739210 O\n0.944667 0.471238 0.239210 O\n0.528762 0.055333 0.260790 O\n0.866622 0.815583 0.535036 O\n0.184417 0.133378 0.964964 O\n0.133378 0.184417 0.464964 O\n0.815583 0.866622 0.035036 O\n0.090601 0.909399 0.750000 O\n0.909399 0.090601 0.250000 O\n",
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],
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"density_atomic": 0.0467161768486435,
"volume": 470.9289476165431,
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"formula_full": "Cr4 N4 O14",
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"spacegroup": 15
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{
"id": "mp-30990",
"created_at": "2022-09-04T14:40:03.070677Z",
"structure_string": "K12 Si4 O14\n1.0\n8.986220 0.000000 0.000000\n0.000000 6.533299 0.000000\n0.000000 6.296094 9.060947\nK Si O\n12 4 14\ndirect\n0.026730 0.791630 0.456185 K\n0.473270 0.791630 0.956185 K\n0.973270 0.208370 0.543815 K\n0.851091 0.970429 0.914732 K\n0.351091 0.029571 0.585268 K\n0.148909 0.029571 0.085268 K\n0.648909 0.970429 0.414732 K\n0.781620 0.605048 0.776364 K\n0.281620 0.394952 0.723636 K\n0.218380 0.394952 0.223636 K\n0.718380 0.605048 0.276364 K\n0.526730 0.208370 0.043815 K\n0.135524 0.674168 0.874278 Si\n0.364476 0.674168 0.374278 Si\n0.864476 0.325832 0.125722 Si\n0.635524 0.325832 0.625722 Si\n0.000000 0.500000 0.000000 O\n0.581341 0.259465 0.786735 O\n0.081341 0.740535 0.713265 O\n0.418659 0.740535 0.213265 O\n0.500000 0.500000 0.500000 O\n0.842291 0.073765 0.127105 O\n0.342291 0.926235 0.372895 O\n0.157709 0.926235 0.872895 O\n0.657709 0.073765 0.627105 O\n0.715349 0.504530 0.065401 O\n0.215349 0.495470 0.434599 O\n0.284651 0.495470 0.934599 O\n0.784651 0.504530 0.565401 O\n0.918659 0.259465 0.286735 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.5144244314835995,
"density_atomic": 0.0563946730929178,
"volume": 531.9651370364533,
"volume_molar": 10.67856311548737,
"formula_full": "K12 Si4 O14",
"formula_reduced": "K6Si2O7",
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"energy": -178.91042302,
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"updated_at": "2021-11-28T01:34:47.724000Z",
"spacegroup": 14
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{
"id": "mp-11025",
"created_at": "2022-09-04T14:40:03.119227Z",
"structure_string": "Zn8 P16\n1.0\n5.101613 0.000000 0.000000\n0.000000 5.101613 0.000000\n0.000000 0.000000 18.628028\nZn P\n8 16\ndirect\n0.345905 0.863961 0.449306 Zn\n0.654095 0.136039 0.949306 Zn\n0.863961 0.345905 0.550694 Zn\n0.363961 0.154095 0.699306 Zn\n0.636039 0.845905 0.199306 Zn\n0.154095 0.363961 0.300694 Zn\n0.845905 0.636039 0.800694 Zn\n0.136039 0.654095 0.050694 Zn\n0.990486 0.018800 0.375924 P\n0.009514 0.981200 0.875924 P\n0.018800 0.990486 0.624076 P\n0.518800 0.509514 0.625924 P\n0.481200 0.490486 0.125924 P\n0.509514 0.518800 0.374076 P\n0.490486 0.481200 0.874076 P\n0.981200 0.009514 0.124076 P\n0.801754 0.318396 0.059515 P\n0.181604 0.301754 0.809515 P\n0.818396 0.698246 0.309515 P\n0.301754 0.181604 0.190485 P\n0.698246 0.818396 0.690485 P\n0.198246 0.681604 0.559515 P\n0.318396 0.801754 0.940485 P\n0.681604 0.198246 0.440485 P\n",
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"elements": [
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"density": 3.48962193600241,
"density_atomic": 0.04950275143749814,
"volume": 484.82153623929867,
"volume_molar": 12.16526472796874,
"formula_full": "Zn8 P16",
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"spacegroup": 96
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{
"id": "mp-1192064",
"created_at": "2022-09-04T14:40:03.448617Z",
"structure_string": "Th2 Mn12 P7\n1.0\n4.649166 -8.052591 0.000000\n4.649166 8.052591 0.000000\n0.000000 0.000000 3.707870\nTh Mn P\n2 12 7\ndirect\n0.333333 0.666667 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.043234 0.283127 0.000000 Mn\n0.716873 0.760107 0.000000 Mn\n0.239893 0.956766 0.000000 Mn\n0.545247 0.059196 0.000000 Mn\n0.940804 0.486051 0.000000 Mn\n0.513949 0.454753 0.000000 Mn\n0.620283 0.897483 0.500000 Mn\n0.102517 0.722799 0.500000 Mn\n0.277201 0.379717 0.500000 Mn\n0.784920 0.227326 0.500000 Mn\n0.772674 0.557594 0.500000 Mn\n0.442406 0.215080 0.500000 Mn\n0.779512 0.042557 0.000000 P\n0.957443 0.736955 0.000000 P\n0.263045 0.220488 0.000000 P\n0.383798 0.933738 0.500000 P\n0.066262 0.450060 0.500000 P\n0.549940 0.616202 0.500000 P\n0.666667 0.333333 0.000000 P\n",
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],
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"density": 8.015617650339685,
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"volume": 277.62923041961494,
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"formula_full": "Th2 Mn12 P7",
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"energy": -176.46967648,
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{
"id": "mp-12076",
"created_at": "2022-09-04T14:40:03.452979Z",
"structure_string": "Tm1 Fe2 B2\n1.0\n-1.741329 1.741329 4.700137\n1.741329 -1.741329 4.700137\n1.741329 1.741329 -4.700137\nTm Fe B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.624027 0.624027 0.000000 B\n0.375973 0.375973 0.000000 B\n",
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],
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{
"id": "mp-559872",
"created_at": "2022-09-04T14:40:02.266747Z",
"structure_string": "Si12 O24\n1.0\n7.593651 0.000000 0.000000\n0.000000 7.593651 0.000000\n0.000000 0.000000 8.777702\nSi O\n12 24\ndirect\n0.915645 0.084355 0.250000 Si\n0.380301 0.825816 0.995877 Si\n0.825816 0.380301 0.004123 Si\n0.119699 0.325816 0.754123 Si\n0.880301 0.674184 0.254123 Si\n0.584355 0.584355 0.500000 Si\n0.674184 0.880301 0.745877 Si\n0.415645 0.415645 0.000000 Si\n0.174184 0.619699 0.504123 Si\n0.325816 0.119699 0.245877 Si\n0.619699 0.174184 0.495877 Si\n0.084355 0.915645 0.750000 Si\n0.375945 0.943978 0.149584 O\n0.379762 0.615970 0.454070 O\n0.796304 0.137216 0.396236 O\n0.879762 0.884030 0.795930 O\n0.624055 0.056022 0.649584 O\n0.884030 0.879762 0.204070 O\n0.203696 0.862784 0.896236 O\n0.943978 0.375945 0.850416 O\n0.875945 0.556022 0.100416 O\n0.056022 0.624055 0.350416 O\n0.120238 0.115970 0.295930 O\n0.296304 0.362784 0.853764 O\n0.124055 0.443978 0.600416 O\n0.615970 0.379762 0.545930 O\n0.443978 0.124055 0.399584 O\n0.137216 0.796304 0.603764 O\n0.637216 0.703696 0.646236 O\n0.556022 0.875945 0.899584 O\n0.115970 0.120238 0.704070 O\n0.620238 0.384030 0.954070 O\n0.703696 0.637216 0.353764 O\n0.384030 0.620238 0.045930 O\n0.362784 0.296304 0.146236 O\n0.862784 0.203696 0.103764 O\n",
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"formula_full": "Si12 O24",
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{
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