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{
"id": "mp-753178",
"created_at": "2022-09-04T14:45:16.694973Z",
"structure_string": "Li1 Fe2 C3 O9\n1.0\n4.983600 0.000000 0.000000\n0.000000 5.873776 0.000000\n0.000000 1.921725 5.771175\nLi Fe C O\n1 2 3 9\ndirect\n0.500000 0.225604 0.189634 Li\n0.000000 0.077420 0.910587 Fe\n0.500000 0.408517 0.603047 Fe\n0.000000 0.539863 0.864118 C\n0.000000 0.149852 0.449170 C\n0.500000 0.757189 0.242545 C\n0.000000 0.737029 0.900626 O\n0.000000 0.110950 0.255903 O\n0.222444 0.420816 0.852597 O\n0.223340 0.163541 0.558216 O\n0.500000 0.764843 0.456528 O\n0.500000 0.945792 0.068264 O\n0.500000 0.536811 0.236375 O\n0.777556 0.420816 0.852597 O\n0.776660 0.163541 0.558216 O\n",
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"formula_full": "Li1 Fe2 C3 O9",
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"spacegroup": 6
},
{
"id": "mp-1388847",
"created_at": "2022-09-04T14:45:20.347018Z",
"structure_string": "Cr4 O8\n1.0\n4.990186 -2.943808 0.000000\n4.990186 2.943808 0.000000\n3.253576 0.000000 4.793975\nCr O\n4 8\ndirect\n0.244986 0.244986 0.244986 Cr\n0.630971 0.105388 0.630971 Cr\n0.630971 0.630971 0.105388 Cr\n0.105388 0.630971 0.630971 Cr\n0.865045 0.365869 0.365869 O\n0.365869 0.365869 0.865045 O\n0.365869 0.865045 0.365869 O\n0.378771 0.378771 0.378771 O\n0.864997 0.864997 0.864997 O\n0.875563 0.418559 0.875563 O\n0.875563 0.875563 0.418559 O\n0.418559 0.875563 0.875563 O\n",
"nsites": 12,
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"elements": [
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"formula_full": "Cr4 O8",
"formula_reduced": "CrO2",
"formula_anonymous": "AB2",
"energy": -100.48042438,
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"updated_at": "2021-11-28T01:37:06.868000Z",
"spacegroup": 160
},
{
"id": "mp-34421",
"created_at": "2022-09-04T14:45:20.272403Z",
"structure_string": "Cd1 Bi3 O7\n1.0\n1.983715 3.221803 0.000000\n-1.983715 3.221803 0.000000\n0.000000 1.913742 13.031223\nCd Bi O\n1 3 7\ndirect\n0.268465 0.268465 0.242699 Cd\n0.550837 0.550837 0.495100 Bi\n0.795380 0.795380 0.734739 Bi\n0.970693 0.970693 0.023553 Bi\n0.608600 0.608600 0.078093 O\n0.870820 0.870820 0.558753 O\n0.932109 0.932109 0.203196 O\n0.122751 0.122751 0.764449 O\n0.237772 0.237772 0.415734 O\n0.487321 0.487321 0.670427 O\n0.732253 0.732253 0.898258 O\n",
"nsites": 11,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Cd-O",
"density": 8.487167751722014,
"density_atomic": 0.06603881228298192,
"volume": 166.5687134539014,
"volume_molar": 9.11909307846818,
"formula_full": "Cd1 Bi3 O7",
"formula_reduced": "CdBi3O7",
"formula_anonymous": "AB3C7",
"energy": -60.89596063,
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"updated_at": "2021-11-28T01:37:07.218000Z",
"spacegroup": 8
},
{
"id": "mp-1208944",
"created_at": "2022-09-04T14:45:16.971933Z",
"structure_string": "Sm8 Rh2\n1.0\n-5.491237 -5.491237 0.000000\n-5.491237 0.000000 -5.491237\n0.000000 -5.491237 -5.491237\nSm Rh\n8 2\ndirect\n0.611299 0.611299 0.611299 Sm\n0.166102 0.611299 0.611299 Sm\n0.611299 0.166102 0.611299 Sm\n0.583898 0.138701 0.138701 Sm\n0.138701 0.138701 0.138701 Sm\n0.611299 0.611299 0.166102 Sm\n0.138701 0.583898 0.138701 Sm\n0.138701 0.138701 0.583898 Sm\n0.000000 0.000000 0.000000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.063570390303141,
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"volume": 331.1620482297525,
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"formula_full": "Sm8 Rh2",
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"formula_anonymous": "AB4",
"energy": -51.61357392,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:57.306000Z",
"spacegroup": 227
},
{
"id": "mp-771039",
"created_at": "2022-09-04T14:45:17.342843Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n0.079249 -0.028384 5.128739\n8.706636 0.131441 0.163654\n0.100112 6.700134 -0.037093\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.746158 0.088274 0.240752 Na\n0.752641 0.750563 0.499431 Na\n0.225542 0.281086 0.033534 Li\n0.229313 0.274772 0.468204 Li\n0.777003 0.716318 0.958271 Li\n0.248552 0.906693 0.789533 Li\n0.229452 0.650969 0.238650 Mn\n0.783335 0.349726 0.747814 Mn\n0.723017 0.418241 0.241121 P\n0.294092 0.582660 0.749015 P\n0.719169 0.036517 0.764309 C\n0.261671 0.958145 0.253699 C\n0.277480 0.107372 0.256206 O\n0.965193 0.066070 0.762145 O\n0.544533 0.148975 0.747739 O\n0.826215 0.321370 0.065732 O\n0.835603 0.334368 0.432854 O\n0.416487 0.419668 0.243846 O\n0.194402 0.415586 0.759779 O\n0.809904 0.586783 0.222989 O\n0.597906 0.572133 0.768093 O\n0.211444 0.669804 0.553207 O\n0.180573 0.684103 0.918911 O\n0.471656 0.870379 0.249682 O\n0.038054 0.893296 0.251689 O\n0.640604 0.896129 0.782794 O\n",
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.740949407745161,
"density_atomic": 0.08694959872451935,
"volume": 299.02380668110123,
"volume_molar": 6.926013286248539,
"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -189.38051496,
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"updated_at": "2021-11-28T01:36:57.677000Z",
"spacegroup": 1
},
{
"id": "mp-1200785",
"created_at": "2022-09-04T14:45:20.378785Z",
"structure_string": "U8 S16 O64\n1.0\n9.066404 0.000000 0.000000\n0.000000 9.525622 0.000000\n0.000000 0.000000 13.666655\nU S O\n8 16 64\ndirect\n0.780782 0.035469 0.103983 U\n0.719218 0.535469 0.896017 U\n0.280782 0.964531 0.396017 U\n0.219218 0.464531 0.603983 U\n0.219218 0.964531 0.896017 U\n0.280782 0.464531 0.103983 U\n0.719218 0.035469 0.603983 U\n0.780782 0.535469 0.396017 U\n0.996442 0.722888 0.057290 S\n0.503558 0.222888 0.942710 S\n0.496442 0.277112 0.442710 S\n0.003558 0.777112 0.557290 S\n0.003558 0.277112 0.942710 S\n0.496442 0.777112 0.057290 S\n0.503558 0.722888 0.557290 S\n0.996442 0.222888 0.442710 S\n0.820290 0.895693 0.844491 S\n0.679710 0.395693 0.155509 S\n0.320289 0.104307 0.655509 S\n0.179710 0.604307 0.344491 S\n0.179710 0.104307 0.155509 S\n0.320289 0.604307 0.844491 S\n0.679710 0.895693 0.344491 S\n0.820290 0.395693 0.655509 S\n0.893637 0.805079 0.119347 O\n0.606363 0.305079 0.880653 O\n0.393637 0.194921 0.380653 O\n0.106363 0.694921 0.619347 O\n0.106363 0.194921 0.880653 O\n0.393637 0.694921 0.119347 O\n0.606363 0.805079 0.619347 O\n0.893637 0.305079 0.380653 O\n0.916455 0.642737 0.981158 O\n0.583545 0.142737 0.018842 O\n0.416455 0.357263 0.518842 O\n0.083545 0.857263 0.481158 O\n0.083545 0.357263 0.018842 O\n0.416455 0.857263 0.981158 O\n0.583545 0.642737 0.481158 O\n0.916455 0.142737 0.518842 O\n0.081341 0.622709 0.118855 O\n0.418659 0.122709 0.881145 O\n0.581341 0.377291 0.381145 O\n0.918659 0.877291 0.618855 O\n0.918659 0.377291 0.881145 O\n0.581341 0.877291 0.118855 O\n0.418659 0.622709 0.618855 O\n0.081341 0.122709 0.381145 O\n0.100599 0.822802 0.009566 O\n0.399401 0.322802 0.990434 O\n0.600599 0.177198 0.490434 O\n0.899401 0.677198 0.509566 O\n0.899401 0.177198 0.990434 O\n0.600599 0.677198 0.009566 O\n0.399401 0.822802 0.509566 O\n0.100599 0.322802 0.490434 O\n0.771160 0.927034 0.945286 O\n0.728840 0.427034 0.054714 O\n0.271160 0.072966 0.554714 O\n0.228840 0.572966 0.445286 O\n0.228840 0.072966 0.054714 O\n0.271160 0.572966 0.945286 O\n0.728840 0.927034 0.445286 O\n0.771160 0.427034 0.554714 O\n0.746340 0.990404 0.773440 O\n0.753660 0.490404 0.226560 O\n0.246340 0.009596 0.726560 O\n0.253660 0.509596 0.273440 O\n0.253660 0.009596 0.226560 O\n0.246340 0.509596 0.773440 O\n0.753660 0.990404 0.273440 O\n0.746340 0.490404 0.726560 O\n0.779055 0.747847 0.820259 O\n0.720945 0.247847 0.179741 O\n0.279055 0.252153 0.679741 O\n0.220945 0.752153 0.320259 O\n0.220945 0.252153 0.179741 O\n0.279055 0.752153 0.820259 O\n0.720945 0.747847 0.320259 O\n0.779055 0.247847 0.679741 O\n0.982476 0.914526 0.835808 O\n0.517524 0.414526 0.164192 O\n0.482476 0.085474 0.664192 O\n0.017524 0.585474 0.335808 O\n0.017524 0.085474 0.164192 O\n0.482476 0.585474 0.835808 O\n0.517524 0.914526 0.335808 O\n0.982476 0.414526 0.664192 O\n",
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"S",
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],
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"density": 4.841417314108354,
"density_atomic": 0.07455761891683646,
"volume": 1180.2952036083332,
"volume_molar": 8.077163471002548,
"formula_full": "U8 S16 O64",
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{
"id": "mp-14782",
"created_at": "2022-09-04T14:45:20.433568Z",
"structure_string": "Na12 Mn2 Te8\n1.0\n5.046355 -8.740543 0.000000\n5.046355 8.740543 0.000000\n0.000000 0.000000 7.760629\nNa Mn Te\n12 2 8\ndirect\n0.150149 0.849851 0.542280 Na\n0.300297 0.150149 0.042280 Na\n0.849851 0.699703 0.042280 Na\n0.150149 0.300297 0.542280 Na\n0.699703 0.849851 0.542280 Na\n0.849851 0.150149 0.042280 Na\n0.527713 0.472287 0.371859 Na\n0.055426 0.527713 0.871859 Na\n0.472287 0.944574 0.871859 Na\n0.527713 0.055426 0.371859 Na\n0.944574 0.472287 0.371859 Na\n0.472287 0.527713 0.871859 Na\n0.333333 0.666667 0.251909 Mn\n0.666667 0.333333 0.751909 Mn\n0.333333 0.666667 0.605120 Te\n0.666667 0.333333 0.105120 Te\n0.185210 0.814790 0.142418 Te\n0.370421 0.185210 0.642418 Te\n0.814790 0.629579 0.642418 Te\n0.185210 0.370421 0.142418 Te\n0.629579 0.814790 0.142418 Te\n0.814790 0.185210 0.642418 Te\n",
"nsites": 22,
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"volume": 684.6098298709243,
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"formula_full": "Na12 Mn2 Te8",
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"spacegroup": 186
},
{
"id": "mp-1043665",
"created_at": "2022-09-04T14:45:20.307593Z",
"structure_string": "Y2 Te2 W4 O16\n1.0\n5.138292 0.000000 0.000000\n-0.086230 6.598956 0.000000\n-0.984991 -2.842828 10.580898\nY Te W O\n2 2 4 16\ndirect\n0.782906 0.729926 0.725231 Y\n0.217094 0.270074 0.274769 Y\n0.288031 0.355161 0.750727 Te\n0.711969 0.644839 0.249273 Te\n0.756058 0.148391 0.506114 W\n0.752112 0.149998 0.997981 W\n0.243942 0.851609 0.493886 W\n0.247888 0.850002 0.002019 W\n0.607286 0.305460 0.899443 O\n0.936267 0.398937 0.634533 O\n0.392714 0.694540 0.100557 O\n0.063733 0.601063 0.365467 O\n0.550563 0.871769 0.391645 O\n0.990909 0.975966 0.110512 O\n0.449437 0.128231 0.608355 O\n0.009091 0.024034 0.889488 O\n0.077707 0.632313 0.874698 O\n0.408628 0.712568 0.601096 O\n0.922293 0.367687 0.125302 O\n0.591372 0.287432 0.398904 O\n0.543527 0.872048 0.899438 O\n0.456473 0.127952 0.100562 O\n0.920085 0.925093 0.591541 O\n0.079915 0.074907 0.408459 O\n",
"nsites": 24,
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"formula_full": "Y2 Te2 W4 O16",
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{
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