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{
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{
"id": "mp-1217754",
"created_at": "2022-09-04T14:39:29.721484Z",
"structure_string": "Y2 Br6 O36\n1.0\n6.350536 0.000000 0.000000\n0.000000 12.539109 0.000000\n0.000000 5.234700 11.657316\nY Br O\n2 6 36\ndirect\n0.943403 0.853176 0.552946 Y\n0.443403 0.146824 0.447054 Y\n0.772344 0.705855 0.142995 Br\n0.637241 0.156317 0.157466 Br\n0.693680 0.163776 0.705755 Br\n0.272344 0.294145 0.857005 Br\n0.137241 0.843683 0.842534 Br\n0.193680 0.836224 0.294245 Br\n0.820868 0.413045 0.826831 O\n0.675148 0.729014 0.811028 O\n0.731919 0.752146 0.443359 O\n0.320868 0.586955 0.173169 O\n0.175148 0.270986 0.188972 O\n0.231919 0.247854 0.556641 O\n0.892917 0.494329 0.844685 O\n0.125229 0.044202 0.491723 O\n0.902675 0.643419 0.600409 O\n0.068038 0.360586 0.153811 O\n0.061790 0.152717 0.429847 O\n0.280710 0.353100 0.485277 O\n0.392917 0.505671 0.155315 O\n0.625229 0.955798 0.508277 O\n0.402675 0.356581 0.399591 O\n0.568038 0.639414 0.846189 O\n0.561790 0.847283 0.570153 O\n0.780710 0.646900 0.514723 O\n0.801399 0.633195 0.059802 O\n0.595279 0.162919 0.294293 O\n0.751323 0.303995 0.650979 O\n0.815067 0.620769 0.280318 O\n0.660265 0.134637 0.579838 O\n0.686968 0.293922 0.072164 O\n0.301399 0.366805 0.940198 O\n0.095279 0.837081 0.705707 O\n0.251323 0.696005 0.349021 O\n0.315067 0.379231 0.719682 O\n0.160265 0.865363 0.420162 O\n0.186968 0.706078 0.927836 O\n0.934270 0.821398 0.097907 O\n0.857469 0.080928 0.176779 O\n0.906999 0.087370 0.765008 O\n0.434270 0.178602 0.902093 O\n0.357469 0.919072 0.823221 O\n0.406999 0.912630 0.234992 O\n",
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"Y",
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],
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"formula_full": "Y2 Br6 O36",
"formula_reduced": "Y(BrO6)3",
"formula_anonymous": "AB3C18",
"energy": -205.71779539,
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"updated_at": "2021-11-28T01:34:38.517000Z",
"spacegroup": 4
},
{
"id": "mp-607169",
"created_at": "2022-09-04T14:39:32.028520Z",
"structure_string": "Eu4 Ge8 Pt8\n1.0\n4.723100 0.000000 0.000000\n0.000000 9.373735 0.000000\n0.000000 0.225867 10.298523\nEu Ge Pt\n4 8 8\ndirect\n0.758480 0.629845 0.754906 Eu\n0.741520 0.129845 0.754906 Eu\n0.258480 0.870155 0.245094 Eu\n0.241520 0.370155 0.245094 Eu\n0.735511 0.374002 0.999387 Ge\n0.688576 0.108477 0.382178 Ge\n0.311424 0.891523 0.617822 Ge\n0.264489 0.625998 0.000613 Ge\n0.764489 0.874002 0.999387 Ge\n0.188576 0.391523 0.617822 Ge\n0.235511 0.125998 0.000613 Ge\n0.811424 0.608477 0.382178 Ge\n0.176264 0.140808 0.499934 Pt\n0.236925 0.378924 0.875220 Pt\n0.763075 0.621076 0.124780 Pt\n0.823736 0.859192 0.500066 Pt\n0.676264 0.359192 0.500066 Pt\n0.736925 0.121076 0.124780 Pt\n0.323736 0.640808 0.499934 Pt\n0.263075 0.878924 0.875220 Pt\n",
"nsites": 20,
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"elements": [
"Eu",
"Ge",
"Pt"
],
"chemical_system": "Eu-Ge-Pt",
"density": 10.014088896086829,
"density_atomic": 0.04386470772711885,
"volume": 455.94741276790114,
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"formula_full": "Eu4 Ge8 Pt8",
"formula_reduced": "Eu(GePt)2",
"formula_anonymous": "AB2C2",
"energy": -141.15271744,
"energy_per_atom": -7.0576358720000005,
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"energy_uncorrected": -141.15271744,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.874000Z",
"spacegroup": 14
},
{
"id": "mp-1244869",
"created_at": "2022-09-04T14:39:28.977078Z",
"structure_string": "Fe32 O48\n1.0\n10.651403 0.069823 0.080490\n0.078023 9.689935 0.214114\n0.042535 0.210053 9.522344\nFe O\n32 48\ndirect\n0.638700 0.999961 0.089960 Fe\n0.278182 0.004388 0.606982 Fe\n0.680653 0.820162 0.830422 Fe\n0.820935 0.059310 0.341807 Fe\n0.402211 0.277144 0.218506 Fe\n0.424186 0.344745 0.571023 Fe\n0.444357 0.125108 0.860614 Fe\n0.567255 0.582629 0.057064 Fe\n0.133075 0.476320 0.628084 Fe\n0.368345 0.443212 0.879336 Fe\n0.924891 0.022579 0.041870 Fe\n0.948174 0.008994 0.627967 Fe\n0.625671 0.493019 0.746733 Fe\n0.080877 0.216783 0.350057 Fe\n0.331719 0.561408 0.241530 Fe\n0.388333 0.802116 0.915766 Fe\n0.204709 0.084658 0.053339 Fe\n0.680513 0.522184 0.436567 Fe\n0.440338 0.734504 0.570144 Fe\n0.101864 0.356399 0.051544 Fe\n0.759938 0.729378 0.212504 Fe\n0.019951 0.532777 0.317302 Fe\n0.107287 0.731572 0.109464 Fe\n0.551895 0.050146 0.392045 Fe\n0.662031 0.262958 0.010832 Fe\n0.131257 0.803384 0.805691 Fe\n0.837888 0.461677 0.108681 Fe\n0.879156 0.348681 0.554819 Fe\n0.078542 0.912904 0.352672 Fe\n0.370740 0.850168 0.274079 Fe\n0.920640 0.556481 0.791585 Fe\n0.752325 0.821835 0.557701 Fe\n0.707406 0.375004 0.601477 O\n0.680909 0.741987 0.025975 O\n0.525680 0.537648 0.565553 O\n0.048202 0.161184 0.990826 O\n0.866575 0.510583 0.435700 O\n0.683153 0.152798 0.241148 O\n0.317993 0.813357 0.707638 O\n0.378580 0.153793 0.666282 O\n0.165186 0.527528 0.164272 O\n0.982668 0.389123 0.707987 O\n0.480981 0.227652 0.402076 O\n0.492199 0.176168 0.057463 O\n0.227076 0.706561 0.949683 O\n0.922090 0.169547 0.491003 O\n0.507794 0.331461 0.798038 O\n0.165258 0.055744 0.448728 O\n0.310254 0.997044 0.920696 O\n0.249125 0.312874 0.939312 O\n0.763619 0.636212 0.733073 O\n0.768187 0.102046 0.969690 O\n0.211267 0.913253 0.185309 O\n0.969326 0.350732 0.216262 O\n0.699483 0.007606 0.489218 O\n0.352000 0.685446 0.394718 O\n0.914312 0.635911 0.167065 O\n0.821697 0.910772 0.735460 O\n0.102117 0.394497 0.451564 O\n0.406717 0.930724 0.467353 O\n0.063778 0.649435 0.704388 O\n0.546633 0.945977 0.904754 O\n0.701551 0.454437 0.956166 O\n0.356520 0.411883 0.370891 O\n0.486248 0.610793 0.865572 O\n0.923316 0.888241 0.474015 O\n0.108423 0.978438 0.707369 O\n0.800285 0.921126 0.184920 O\n0.990267 0.062985 0.244780 O\n0.970296 0.475874 0.965144 O\n0.223531 0.221373 0.203568 O\n0.691271 0.721266 0.402717 O\n0.523828 0.939061 0.232432 O\n0.090384 0.720729 0.322346 O\n0.300515 0.455137 0.679630 O\n0.586630 0.806274 0.658438 O\n0.419612 0.715578 0.123652 O\n0.429192 0.446580 0.100577 O\n0.018037 0.857320 0.976595 O\n0.679136 0.520463 0.224578 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Fe-O",
"density": 4.319354363385391,
"density_atomic": 0.08144546678344461,
"volume": 982.2523359429204,
"volume_molar": 7.394077286108842,
"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -621.94934568,
"energy_per_atom": -7.774366820999999,
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"band_gap": 0.2201999999999999,
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"updated_at": "2021-11-28T01:34:36.511000Z",
"spacegroup": 1
},
{
"id": "mp-1043165",
"created_at": "2022-09-04T14:39:29.946766Z",
"structure_string": "Ca4 Ni4 Ge8 O24\n1.0\n5.358600 -0.059105 1.136578\n-4.099181 6.774158 6.478257\n-1.355690 -6.603686 6.047576\nCa Ni Ge O\n4 4 8 24\ndirect\n0.249997 0.500005 0.198312 Ca\n0.750000 0.999998 0.698324 Ca\n0.750001 0.500001 0.801692 Ca\n0.250016 0.000001 0.301674 Ca\n0.750017 0.999992 0.089297 Ni\n0.249985 0.000011 0.910702 Ni\n0.250015 0.499991 0.589272 Ni\n0.749987 0.500004 0.410730 Ni\n0.065060 0.284740 0.901373 Ge\n0.565062 0.784735 0.401372 Ge\n0.434936 0.715259 0.901366 Ge\n0.934932 0.215262 0.401369 Ge\n0.934941 0.715262 0.098627 Ge\n0.434936 0.215262 0.598628 Ge\n0.565065 0.284742 0.098632 Ge\n0.065066 0.784737 0.598631 Ge\n0.882797 0.359695 0.031004 O\n0.382796 0.859694 0.530998 O\n0.617206 0.640305 0.030999 O\n0.117202 0.140306 0.530999 O\n0.117204 0.640305 0.968998 O\n0.617201 0.140306 0.469000 O\n0.382794 0.359697 0.969000 O\n0.882797 0.859694 0.469000 O\n0.524080 0.364036 0.262427 O\n0.024098 0.864028 0.762431 O\n0.975913 0.635961 0.262421 O\n0.475895 0.135964 0.762425 O\n0.475918 0.635963 0.737571 O\n0.975902 0.135969 0.237571 O\n0.024080 0.364041 0.737581 O\n0.524102 0.864033 0.237573 O\n0.974873 0.107390 0.910021 O\n0.474888 0.607385 0.410019 O\n0.525117 0.892608 0.910026 O\n0.025106 0.392611 0.410022 O\n0.025124 0.892612 0.089978 O\n0.525112 0.392612 0.589984 O\n0.474883 0.107393 0.089972 O\n0.974895 0.607389 0.589980 O\n",
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"elements": [
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],
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"volume": 489.0285900233936,
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"formula_full": "Ca4 Ni4 Ge8 O24",
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"updated_at": "2021-11-28T01:34:27.706000Z",
"spacegroup": 15
},
{
"id": "mp-850003",
"created_at": "2022-09-04T14:39:31.963134Z",
"structure_string": "Na8 Ca8 Fe24 P32 O128\n1.0\n8.816803 0.000000 0.000000\n0.000000 9.534949 0.000000\n0.000000 0.000000 29.606667\nNa Ca Fe P O\n8 8 24 32 128\ndirect\n0.086295 0.093633 0.056224 Na\n0.086295 0.593633 0.443776 Na\n0.413705 0.093633 0.556224 Na\n0.413705 0.593633 0.943776 Na\n0.586295 0.406367 0.056224 Na\n0.586295 0.906367 0.443776 Na\n0.913705 0.406367 0.556224 Na\n0.913705 0.906367 0.943776 Na\n0.162528 0.029169 0.190783 Ca\n0.162528 0.529169 0.309217 Ca\n0.337472 0.029169 0.690783 Ca\n0.337472 0.529169 0.809217 Ca\n0.662528 0.470831 0.190783 Ca\n0.662528 0.970831 0.309217 Ca\n0.837472 0.470831 0.690783 Ca\n0.837472 0.970831 0.809217 Ca\n0.049575 0.698676 0.041993 Fe\n0.049575 0.198676 0.458007 Fe\n0.106222 0.650397 0.196388 Fe\n0.106222 0.150397 0.303612 Fe\n0.222422 0.318896 0.625071 Fe\n0.222422 0.818896 0.874929 Fe\n0.277578 0.318896 0.125071 Fe\n0.277578 0.818896 0.374929 Fe\n0.393778 0.150397 0.803612 Fe\n0.393778 0.650397 0.696388 Fe\n0.450425 0.698676 0.541993 Fe\n0.450425 0.198676 0.958007 Fe\n0.549575 0.301324 0.458007 Fe\n0.549575 0.801324 0.041993 Fe\n0.606222 0.349603 0.303612 Fe\n0.606222 0.849603 0.196388 Fe\n0.722422 0.181104 0.625071 Fe\n0.722422 0.681104 0.874929 Fe\n0.777578 0.181104 0.125071 Fe\n0.777578 0.681104 0.374929 Fe\n0.893778 0.849603 0.696388 Fe\n0.893778 0.349603 0.803612 Fe\n0.950425 0.301324 0.958007 Fe\n0.950425 0.801324 0.541993 Fe\n0.056087 0.044329 0.620338 P\n0.056087 0.544329 0.879662 P\n0.093683 0.617016 0.632577 P\n0.093683 0.117016 0.867423 P\n0.189363 0.359437 0.733482 P\n0.189363 0.859437 0.766518 P\n0.230873 0.404151 0.016358 P\n0.230873 0.904151 0.483642 P\n0.269127 0.404151 0.516358 P\n0.269127 0.904151 0.983642 P\n0.310637 0.359437 0.233482 P\n0.310637 0.859437 0.266518 P\n0.406317 0.117016 0.367423 P\n0.406317 0.617016 0.132577 P\n0.443913 0.044329 0.120338 P\n0.443913 0.544329 0.379662 P\n0.556087 0.455671 0.620338 P\n0.556087 0.955671 0.879662 P\n0.593683 0.382984 0.867423 P\n0.593683 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"id": "mp-1192987",
"created_at": "2022-09-04T14:39:32.021807Z",
"structure_string": "Bi2 W4 Br16 O4\n1.0\n7.798773 0.000000 0.000000\n0.243916 9.411486 0.000000\n1.962030 0.067908 11.472330\nBi W Br O\n2 4 16 4\ndirect\n0.626422 0.334575 0.585725 Bi\n0.373578 0.665425 0.414275 Bi\n0.716392 0.885104 0.146015 W\n0.283608 0.114896 0.853985 W\n0.783694 0.104856 0.854761 W\n0.216306 0.895144 0.145239 W\n0.708845 0.621256 0.192440 Br\n0.291155 0.378744 0.807560 Br\n0.653331 0.951204 0.360200 Br\n0.346669 0.048796 0.639800 Br\n0.778858 0.830484 0.917433 Br\n0.221142 0.169516 0.082567 Br\n0.726861 0.165469 0.080065 Br\n0.273139 0.834531 0.919935 Br\n0.827003 0.037056 0.641543 Br\n0.172997 0.962944 0.358457 Br\n0.790273 0.375473 0.794936 Br\n0.209727 0.624527 0.205064 Br\n0.597521 0.630574 0.595467 Br\n0.402479 0.369426 0.404533 Br\n0.898476 0.341018 0.418088 Br\n0.101524 0.658982 0.581912 Br\n0.476407 0.893474 0.137807 O\n0.523593 0.106526 0.862193 O\n0.040374 0.107650 0.857940 O\n0.959626 0.892350 0.142060 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Bi",
"W",
"Br",
"O"
],
"chemical_system": "Bi-Br-O-W",
"density": 4.921751749433483,
"density_atomic": 0.030877152095022137,
"volume": 842.0465695795692,
"volume_molar": 19.503549878781925,
"formula_full": "Bi2 W4 Br16 O4",
"formula_reduced": "BiW2(Br4O)2",
"formula_anonymous": "AB2C2D8",
"energy": -136.93416042,
"energy_per_atom": -5.266698477692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.89016042,
"band_gap": 1.8201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.777000Z",
"spacegroup": 2
}
]
}