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{
"id": "mp-13230",
"created_at": "2022-09-04T14:44:54.758854Z",
"structure_string": "K6 Y2 F12\n1.0\n6.654638 0.000000 0.000000\n0.000000 6.406954 0.000000\n0.000000 6.275612 9.162796\nK Y F\n6 2 12\ndirect\n0.948914 0.727269 0.756735 K\n0.448914 0.272731 0.743265 K\n0.051086 0.272731 0.243265 K\n0.551086 0.727269 0.256735 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.937413 0.893768 0.222774 F\n0.437413 0.106232 0.277226 F\n0.062587 0.106232 0.777226 F\n0.562587 0.893768 0.722774 F\n0.730824 0.243867 0.925222 F\n0.230824 0.756133 0.574778 F\n0.269176 0.756133 0.074778 F\n0.769176 0.243867 0.425222 F\n0.323315 0.328832 0.450480 F\n0.823315 0.671168 0.049520 F\n0.676685 0.671168 0.549520 F\n0.176685 0.328832 0.950480 F\n",
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{
"id": "mp-1176399",
"created_at": "2022-09-04T14:44:20.412159Z",
"structure_string": "Na4 Fe2 P2 C2 O14\n1.0\n6.576798 0.000000 0.000000\n0.000000 5.264143 0.000000\n0.000000 0.208630 9.050160\nNa Fe P C O\n4 2 2 2 14\ndirect\n0.504007 0.762573 0.773668 Na\n0.995993 0.762573 0.773668 Na\n0.495993 0.237427 0.226332 Na\n0.004007 0.237427 0.226332 Na\n0.250000 0.214334 0.642757 Fe\n0.750000 0.785666 0.357243 Fe\n0.750000 0.282798 0.572586 P\n0.250000 0.717202 0.427414 P\n0.250000 0.273241 0.918581 C\n0.750000 0.726759 0.081419 C\n0.750000 0.689919 0.945084 O\n0.250000 0.048391 0.859027 O\n0.250000 0.461114 0.818502 O\n0.940946 0.203650 0.661547 O\n0.559054 0.203650 0.661547 O\n0.250000 0.847471 0.580399 O\n0.750000 0.578849 0.545509 O\n0.250000 0.421151 0.454491 O\n0.750000 0.152529 0.419601 O\n0.440946 0.796350 0.338453 O\n0.059054 0.796350 0.338453 O\n0.750000 0.538886 0.181498 O\n0.750000 0.951609 0.140973 O\n0.250000 0.310081 0.054916 O\n",
"nsites": 24,
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"elements": [
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"C",
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"volume": 313.32744603755634,
"volume_molar": 7.862091600039452,
"formula_full": "Na4 Fe2 P2 C2 O14",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -174.94993046,
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"spacegroup": 11
},
{
"id": "mp-32527",
"created_at": "2022-09-04T14:43:16.763533Z",
"structure_string": "V2 P8 O24\n1.0\n4.085423 6.173854 0.000000\n-4.085423 6.173854 0.000000\n0.000000 4.490799 8.872604\nV P O\n2 8 24\ndirect\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.752695 0.258304 0.467137 P\n0.741696 0.247304 0.032863 P\n0.694937 0.662043 0.811487 P\n0.258304 0.752696 0.967137 P\n0.247304 0.741696 0.532863 P\n0.337957 0.305063 0.688513 P\n0.662043 0.694937 0.311487 P\n0.305063 0.337957 0.188513 P\n0.660719 0.467350 0.344938 O\n0.194927 0.343751 0.349281 O\n0.805073 0.656249 0.650719 O\n0.825656 0.336212 0.557365 O\n0.336212 0.825656 0.057365 O\n0.467350 0.660719 0.844938 O\n0.310116 0.157392 0.148796 O\n0.203928 0.544435 0.079091 O\n0.544435 0.203928 0.579091 O\n0.096418 0.886047 0.895706 O\n0.339281 0.532650 0.655062 O\n0.343751 0.194927 0.849281 O\n0.842608 0.689884 0.351204 O\n0.113952 0.903582 0.604294 O\n0.886048 0.096418 0.395706 O\n0.663788 0.174344 0.942635 O\n0.656249 0.805073 0.150719 O\n0.174344 0.663788 0.442635 O\n0.903582 0.113952 0.104294 O\n0.455565 0.796072 0.420909 O\n0.796072 0.455565 0.920909 O\n0.689884 0.842608 0.851204 O\n0.532650 0.339281 0.155062 O\n0.157392 0.310116 0.648796 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "O-P-V",
"density": 2.721878205677993,
"density_atomic": 0.07596340758460045,
"volume": 447.5839233796114,
"volume_molar": 7.927686436779632,
"formula_full": "V2 P8 O24",
"formula_reduced": "V(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -265.79034195,
"energy_per_atom": -7.817362998529412,
"energy_above_hull": null,
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"band_gap": 1.2795,
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"updated_at": "2021-11-28T01:36:05.843000Z",
"spacegroup": 15
},
{
"id": "mp-1110704",
"created_at": "2022-09-04T14:45:35.138579Z",
"structure_string": "Rb2 Na1 Ce1 Cl6\n1.0\n0.000000 5.504494 5.504494\n5.504494 0.000000 5.504494\n5.504494 5.504494 0.000000\nRb Na Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.751085 0.248915 0.248915 Cl\n0.248915 0.248915 0.751085 Cl\n0.248915 0.751085 0.751085 Cl\n0.248915 0.751085 0.248915 Cl\n0.751085 0.248915 0.751085 Cl\n0.751085 0.751085 0.248915 Cl\n",
"nsites": 10,
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"elements": [
"Rb",
"Na",
"Ce",
"Cl"
],
"chemical_system": "Ce-Cl-Na-Rb",
"density": 2.7218433560527986,
"density_atomic": 0.02997904515851306,
"volume": 333.56632765071004,
"volume_molar": 20.08783377908856,
"formula_full": "Rb2 Na1 Ce1 Cl6",
"formula_reduced": "Rb2NaCeCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.53164387999999,
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"updated_at": "2021-11-28T01:37:10.085000Z",
"spacegroup": 225
},
{
"id": "mp-510713",
"created_at": "2022-09-04T14:41:07.376096Z",
"structure_string": "K3 Mn2 O8\n1.0\n7.416203 -2.943623 0.000000\n7.416203 2.943623 0.000000\n6.247827 0.000000 4.962826\nK Mn O\n3 2 8\ndirect\n0.295001 0.295001 0.295001 K\n0.704999 0.704999 0.704999 K\n0.500000 0.500000 0.500000 K\n0.906969 0.906969 0.906969 Mn\n0.093031 0.093031 0.093031 Mn\n0.780021 0.780021 0.236825 O\n0.219979 0.763175 0.219979 O\n0.831566 0.831566 0.831566 O\n0.168434 0.168434 0.168434 O\n0.219979 0.219979 0.763175 O\n0.780021 0.236825 0.780021 O\n0.763175 0.219979 0.219979 O\n0.236825 0.780021 0.780021 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 2.7218104227512137,
"density_atomic": 0.059995753372694444,
"volume": 216.68200279516154,
"volume_molar": 10.037611699932125,
"formula_full": "K3 Mn2 O8",
"formula_reduced": "K3Mn2O8",
"formula_anonymous": "A2B3C8",
"energy": -82.03411026,
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"spacegroup": 166
},
{
"id": "mp-758781",
"created_at": "2022-09-04T14:39:22.395434Z",
"structure_string": "Li12 Mn4 P8 O32\n1.0\n8.552969 0.000000 0.000000\n3.051474 8.106152 0.000000\n0.502275 0.316596 9.352365\nLi Mn P O\n12 4 8 32\ndirect\n0.147431 0.385140 0.206631 Li\n0.378628 0.128260 0.701480 Li\n0.839448 0.041310 0.539289 Li\n0.890655 0.062596 0.227818 Li\n0.391040 0.598110 0.240046 Li\n0.594638 0.430945 0.752343 Li\n0.105317 0.889128 0.769473 Li\n0.168039 0.957726 0.461319 Li\n0.953964 0.161644 0.965033 Li\n0.593713 0.866337 0.302975 Li\n0.853828 0.608476 0.774438 Li\n0.915803 0.709828 0.098735 Li\n0.504521 0.244953 0.094451 Mn\n0.232550 0.502699 0.603554 Mn\n0.767297 0.499038 0.394542 Mn\n0.493541 0.771447 0.902086 Mn\n0.286041 0.012358 0.085402 P\n0.004136 0.291870 0.586389 P\n0.564366 0.249647 0.424138 P\n0.241849 0.571984 0.924950 P\n0.747382 0.444067 0.072294 P\n0.441257 0.748639 0.571341 P\n0.999123 0.708743 0.409070 P\n0.728033 0.982045 0.928906 P\n0.100299 0.040004 0.113076 O\n0.026632 0.107284 0.599139 O\n0.316329 0.169525 0.135779 O\n0.167212 0.309713 0.641586 O\n0.624799 0.061826 0.437173 O\n0.050932 0.632229 0.919217 O\n0.753210 0.938872 0.090966 O\n0.997610 0.653271 0.572331 O\n0.157692 0.595422 0.332716 O\n0.571501 0.145597 0.910252 O\n0.312117 0.485374 0.067803 O\n0.463472 0.335016 0.558252 O\n0.462278 0.323737 0.290301 O\n0.333667 0.457495 0.802450 O\n0.730981 0.288719 0.414296 O\n0.283198 0.735384 0.905646 O\n0.727462 0.268569 0.084516 O\n0.271570 0.712561 0.585373 O\n0.655535 0.546972 0.198813 O\n0.549587 0.671086 0.698276 O\n0.536010 0.667481 0.433137 O\n0.658072 0.534043 0.934748 O\n0.406172 0.856939 0.160207 O\n0.847898 0.401775 0.667971 O\n0.997857 0.353047 0.423422 O\n0.333984 0.000527 0.918390 O\n0.935301 0.406798 0.065782 O\n0.381512 0.936747 0.559771 O\n0.840765 0.689449 0.342421 O\n0.686938 0.841461 0.857106 O\n0.980582 0.892626 0.393524 O\n0.880404 0.006082 0.850090 O\n",
"nsites": 56,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.721784363799341,
"density_atomic": 0.08636443537977613,
"volume": 648.4150536473427,
"volume_molar": 6.9729405785129455,
"formula_full": "Li12 Mn4 P8 O32",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -403.95902347,
"energy_per_atom": -7.213553990535714,
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"updated_at": "2021-11-28T01:34:24.617000Z",
"spacegroup": 1
},
{
"id": "mp-562090",
"created_at": "2022-09-04T14:48:29.017746Z",
"structure_string": "Cu2 C2 Cl2 O2\n1.0\n3.662273 0.000000 0.000000\n0.000000 5.047684 0.000000\n0.000000 0.000000 8.383421\nCu C Cl O\n2 2 2 2\ndirect\n0.500000 0.505145 0.857623 Cu\n0.000000 0.005145 0.142377 Cu\n0.000000 0.206823 0.320088 C\n0.500000 0.706823 0.679912 C\n0.000000 0.210854 0.888524 Cl\n0.500000 0.710854 0.111476 Cl\n0.000000 0.332577 0.434834 O\n0.500000 0.832577 0.565166 O\n",
"nsites": 8,
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"elements": [
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"C",
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],
"chemical_system": "C-Cl-Cu-O",
"density": 2.7217597127823843,
"density_atomic": 0.05162093144802067,
"volume": 154.97589399477502,
"volume_molar": 11.666083100542174,
"formula_full": "Cu2 C2 Cl2 O2",
"formula_reduced": "CuCClO",
"formula_anonymous": "ABCD",
"energy": -47.35020616,
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"updated_at": "2021-11-28T01:39:27.440000Z",
"spacegroup": 31
},
{
"id": "mp-1203901",
"created_at": "2022-09-04T14:42:19.657228Z",
"structure_string": "Sr4 Mn8 O44\n1.0\n9.695726 0.000000 0.000000\n0.000000 9.695726 0.000000\n0.000000 0.000000 9.695726\nSr Mn O\n4 8 44\ndirect\n0.232872 0.732872 0.767128 Sr\n0.732872 0.767128 0.232872 Sr\n0.767128 0.232872 0.732872 Sr\n0.267128 0.267128 0.267128 Sr\n0.485958 0.985958 0.514042 Mn\n0.985958 0.514042 0.485958 Mn\n0.514042 0.485958 0.985958 Mn\n0.014042 0.014042 0.014042 Mn\n0.949987 0.449987 0.050013 Mn\n0.449987 0.050013 0.949987 Mn\n0.050013 0.949987 0.449987 Mn\n0.550013 0.550013 0.550013 Mn\n0.389842 0.889842 0.610158 O\n0.889842 0.610158 0.389842 O\n0.610158 0.389842 0.889842 O\n0.110158 0.110158 0.110158 O\n0.855264 0.355264 0.144736 O\n0.355264 0.144736 0.855264 O\n0.144736 0.855264 0.355264 O\n0.644736 0.644736 0.644736 O\n0.916238 0.919374 0.110759 O\n0.889241 0.416238 0.580626 O\n0.419374 0.389241 0.083762 O\n0.416238 0.580626 0.889241 O\n0.389241 0.083762 0.419374 O\n0.919374 0.110759 0.916238 O\n0.083762 0.419374 0.389241 O\n0.110759 0.916238 0.919374 O\n0.580626 0.889241 0.416238 O\n0.583762 0.080626 0.610759 O\n0.610759 0.583762 0.080626 O\n0.080626 0.610759 0.583762 O\n0.886391 0.917384 0.421988 O\n0.578012 0.386391 0.582616 O\n0.417384 0.078012 0.113609 O\n0.386391 0.582616 0.578012 O\n0.078012 0.113609 0.417384 O\n0.917384 0.421988 0.886391 O\n0.113609 0.417384 0.078012 O\n0.421988 0.886391 0.917384 O\n0.582616 0.578012 0.386391 O\n0.613609 0.082616 0.921988 O\n0.921988 0.613609 0.082616 O\n0.082616 0.921988 0.613609 O\n0.670133 0.846852 0.978149 O\n0.021851 0.170133 0.653148 O\n0.346852 0.521851 0.329867 O\n0.170133 0.653148 0.021851 O\n0.521851 0.329867 0.346852 O\n0.846852 0.978149 0.670133 O\n0.329867 0.346852 0.521851 O\n0.978149 0.670133 0.846852 O\n0.653148 0.021851 0.170133 O\n0.829867 0.153148 0.478149 O\n0.478149 0.829867 0.153148 O\n0.153148 0.478149 0.829867 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Mn-O-Sr",
"density": 2.7217389750478715,
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"volume": 911.4671095138383,
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"formula_full": "Sr4 Mn8 O44",
"formula_reduced": "SrMn2O11",
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"energy": -341.50088449,
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{
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{
"id": "mp-557980",
"created_at": "2022-09-04T14:48:07.909022Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n12.399050 0.000000 0.000000\n0.000000 7.174622 0.000000\n0.000000 2.726751 8.991120\nCu S Br N\n4 16 4 16\ndirect\n0.832100 0.871873 0.419867 Cu\n0.167900 0.128127 0.580133 Cu\n0.332100 0.628127 0.580133 Cu\n0.667900 0.371873 0.419867 Cu\n0.923279 0.239202 0.151707 S\n0.893148 0.624575 0.758702 S\n0.423279 0.260798 0.848293 S\n0.425129 0.477765 0.310723 S\n0.393148 0.875425 0.241298 S\n0.616955 0.309850 0.977642 S\n0.106852 0.375425 0.241298 S\n0.076721 0.760798 0.848293 S\n0.574871 0.522235 0.689277 S\n0.074871 0.977765 0.310723 S\n0.883045 0.809850 0.977642 S\n0.576721 0.739202 0.151707 S\n0.383045 0.690150 0.022358 S\n0.606852 0.124575 0.758702 S\n0.925129 0.022235 0.689277 S\n0.116955 0.190150 0.022358 S\n0.161807 0.453877 0.614166 Br\n0.338193 0.953877 0.614166 Br\n0.838193 0.546123 0.385834 Br\n0.661807 0.046123 0.385834 Br\n0.987280 0.228526 0.004010 N\n0.512720 0.728526 0.004010 N\n0.445576 0.471316 0.721170 N\n0.487280 0.271474 0.995990 N\n0.377880 0.659871 0.365884 N\n0.664752 0.142720 0.908671 N\n0.122120 0.159871 0.365884 N\n0.622120 0.340129 0.634116 N\n0.945576 0.028684 0.278830 N\n0.877880 0.840129 0.634116 N\n0.054424 0.971316 0.721170 N\n0.012720 0.771474 0.995990 N\n0.835248 0.642720 0.908671 N\n0.335248 0.857280 0.091329 N\n0.554424 0.528684 0.278830 N\n0.164752 0.357280 0.091329 N\n",
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{
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{
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]
}