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{
"id": "mp-980021",
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{
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{
"id": "mp-1080122",
"created_at": "2022-09-04T14:41:33.985404Z",
"structure_string": "Bi4 O6\n1.0\n5.510477 0.000000 0.000000\n0.000000 5.510477 0.000000\n0.000000 0.000000 5.717080\nBi O\n4 6\ndirect\n0.263338 0.736662 0.500000 Bi\n0.736662 0.263338 0.500000 Bi\n0.263338 0.263338 0.000000 Bi\n0.736662 0.736662 0.000000 Bi\n0.500000 0.000000 0.250000 O\n0.500000 0.000000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.000000 0.500000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.500000 0.500000 0.750000 O\n",
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"density": 8.91403100211691,
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"formula_full": "Bi4 O6",
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{
"id": "mp-1198595",
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"structure_string": "Li2 B12 H20 O4\n1.0\n4.690614 5.500006 0.000000\n-4.690614 5.500006 0.000000\n0.000000 3.518466 6.507514\nLi B H O\n2 12 20 4\ndirect\n0.644245 0.644245 0.482203 Li\n0.355755 0.355755 0.517797 Li\n0.195087 0.006251 0.786850 B\n0.006251 0.195088 0.786850 B\n0.804912 0.993749 0.213150 B\n0.993749 0.804912 0.213150 B\n0.220663 0.914368 0.033912 B\n0.914368 0.220663 0.033912 B\n0.779337 0.085632 0.966088 B\n0.085632 0.779337 0.966088 B\n0.828760 0.828760 0.076235 B\n0.171240 0.171240 0.923765 B\n0.047169 0.047169 0.187750 B\n0.952831 0.952831 0.812250 B\n0.700138 0.247347 0.617636 H\n0.247347 0.700138 0.617636 H\n0.299862 0.752653 0.382364 H\n0.752653 0.299862 0.382364 H\n0.716281 0.551866 0.838195 H\n0.551866 0.716281 0.838195 H\n0.283719 0.448134 0.161805 H\n0.448134 0.283719 0.161805 H\n0.334810 0.012358 0.634379 H\n0.012358 0.334810 0.634379 H\n0.665190 0.987642 0.365621 H\n0.987642 0.665190 0.365621 H\n0.378243 0.854356 0.057205 H\n0.854356 0.378243 0.057205 H\n0.621757 0.145644 0.942795 H\n0.145644 0.621757 0.942795 H\n0.706547 0.706547 0.131958 H\n0.293453 0.293453 0.868042 H\n0.080751 0.080751 0.319599 H\n0.919249 0.919249 0.680401 H\n0.662251 0.337749 0.500000 O\n0.337749 0.662251 0.500000 O\n0.623911 0.623911 0.765881 O\n0.376089 0.376089 0.234119 O\n",
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"formula_full": "Li2 B12 H20 O4",
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},
{
"id": "mp-561486",
"created_at": "2022-09-04T14:42:49.437829Z",
"structure_string": "Na2 Mg5 P4 O16\n1.0\n5.223121 0.000000 0.000000\n-1.658066 7.842355 0.000000\n-0.048567 -2.985029 7.654891\nNa Mg P O\n2 5 4 16\ndirect\n0.437119 0.962067 0.705380 Na\n0.562881 0.037933 0.294620 Na\n0.093776 0.254906 0.780433 Mg\n0.635470 0.408454 0.672018 Mg\n0.906224 0.745094 0.219567 Mg\n0.000000 0.000000 0.000000 Mg\n0.364530 0.591546 0.327982 Mg\n0.130776 0.212814 0.430005 P\n0.869224 0.787186 0.569995 P\n0.619637 0.301858 0.026943 P\n0.380363 0.698142 0.973057 P\n0.256510 0.829582 0.918057 O\n0.325330 0.186121 0.562461 O\n0.320423 0.216535 0.966709 O\n0.679577 0.783465 0.033291 O\n0.933276 0.969927 0.732965 O\n0.066724 0.030073 0.267035 O\n0.674670 0.813879 0.437539 O\n0.743490 0.170418 0.081943 O\n0.242386 0.673119 0.135582 O\n0.342617 0.507850 0.825953 O\n0.757614 0.326881 0.864418 O\n0.657383 0.492150 0.174047 O\n0.114987 0.752453 0.469926 O\n0.266692 0.368784 0.376453 O\n0.885013 0.247547 0.530074 O\n0.733308 0.631216 0.623547 O\n",
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"formula_full": "Na2 Mg5 P4 O16",
"formula_reduced": "Na2Mg5(PO4)4",
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{
"id": "mp-1386542",
"created_at": "2022-09-04T14:47:46.481367Z",
"structure_string": "Te6 As4 O22\n1.0\n-6.682768 0.000000 0.000000\n1.694878 7.653843 0.000000\n-0.039011 -4.003136 -9.883189\nTe As O\n6 4 22\ndirect\n0.312610 0.249331 0.521638 Te\n0.687390 0.750669 0.478362 Te\n0.206926 0.537338 0.800022 Te\n0.793074 0.462662 0.199978 Te\n0.232521 0.109581 0.840679 Te\n0.767479 0.890419 0.159321 Te\n0.684755 0.404910 0.887903 As\n0.315245 0.595090 0.112097 As\n0.811237 0.113969 0.605949 As\n0.188763 0.886031 0.394051 As\n0.797993 0.353939 0.054000 O\n0.202007 0.646061 0.946000 O\n0.257777 0.348732 0.688835 O\n0.742223 0.651268 0.311165 O\n0.525431 0.567781 0.847429 O\n0.474569 0.432219 0.152571 O\n0.297213 0.034058 0.683409 O\n0.702787 0.965942 0.316591 O\n0.913920 0.067960 0.770359 O\n0.086080 0.932040 0.229641 O\n0.994072 0.205650 0.487435 O\n0.005928 0.794350 0.512565 O\n0.170882 0.289120 0.928297 O\n0.829118 0.710880 0.071703 O\n0.555903 0.190441 0.885226 O\n0.444097 0.809559 0.114774 O\n0.649361 0.274596 0.554783 O\n0.350639 0.725404 0.445217 O\n0.871191 0.504193 0.775229 O\n0.128809 0.495807 0.224771 O\n0.676686 0.902859 0.594543 O\n0.323314 0.097141 0.405457 O\n",
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"volume": 505.51382163016905,
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"formula_full": "Te6 As4 O22",
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"energy": -121.72300796,
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{
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"created_at": "2022-09-04T14:40:54.213667Z",
"structure_string": "Na8 Be4 Si12 Sn2 H8 O40\n1.0\n3.745698 10.456672 0.000000\n-3.745698 10.456672 0.000000\n0.000000 5.584596 10.783742\nNa Be Si Sn H O\n8 4 12 2 8 40\ndirect\n0.204248 0.309728 0.266946 Na\n0.690272 0.795752 0.233054 Na\n0.795752 0.690272 0.733054 Na\n0.309728 0.204248 0.766946 Na\n0.209195 0.684616 0.197392 Na\n0.315384 0.790805 0.302608 Na\n0.790805 0.315384 0.802608 Na\n0.684616 0.209195 0.697392 Na\n0.603076 0.396924 0.250000 Be\n0.396924 0.603076 0.750000 Be\n0.916466 0.083534 0.250000 Be\n0.083534 0.916466 0.750000 Be\n0.656837 0.549006 0.002310 Si\n0.450994 0.343163 0.497690 Si\n0.343163 0.450994 0.997690 Si\n0.549006 0.656837 0.502310 Si\n0.859757 0.373713 0.304452 Si\n0.626287 0.140243 0.195548 Si\n0.140243 0.626287 0.695548 Si\n0.373713 0.859757 0.804452 Si\n0.934274 0.856830 0.993970 Si\n0.143170 0.065726 0.506030 Si\n0.065726 0.143170 0.006030 Si\n0.856830 0.934274 0.493970 Si\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.964668 0.657801 0.399216 H\n0.342199 0.035332 0.100784 H\n0.035332 0.342199 0.600784 H\n0.657801 0.964668 0.899216 H\n0.174536 0.455991 0.413222 H\n0.544009 0.825464 0.086778 H\n0.825464 0.544009 0.586778 H\n0.455991 0.174536 0.913222 H\n0.435047 0.478670 0.366824 O\n0.521330 0.564953 0.133176 O\n0.564953 0.521330 0.633176 O\n0.478670 0.435047 0.866824 O\n0.860067 0.773580 0.994781 O\n0.226420 0.139933 0.505219 O\n0.139933 0.226420 0.005219 O\n0.773580 0.860067 0.494781 O\n0.926701 0.472256 0.192979 O\n0.527744 0.073299 0.307021 O\n0.073299 0.527744 0.807021 O\n0.472256 0.926701 0.692979 O\n0.999814 0.918751 0.368332 O\n0.081249 0.000186 0.131668 O\n0.000186 0.081249 0.631668 O\n0.918751 0.999814 0.868332 O\n0.155133 0.674235 0.027459 O\n0.325765 0.844867 0.472541 O\n0.844867 0.325765 0.972541 O\n0.674235 0.155133 0.527459 O\n0.734339 0.637153 0.984282 O\n0.362847 0.265661 0.515718 O\n0.265661 0.362847 0.015718 O\n0.637153 0.734339 0.484282 O\n0.084788 0.552158 0.352547 O\n0.447842 0.915212 0.147453 O\n0.915212 0.447842 0.647453 O\n0.552158 0.084788 0.852547 O\n0.813650 0.294854 0.261377 O\n0.705146 0.186350 0.238623 O\n0.186350 0.705146 0.738623 O\n0.294854 0.813650 0.761377 O\n0.662142 0.543907 0.385615 O\n0.456093 0.337858 0.114385 O\n0.337858 0.456093 0.614385 O\n0.543907 0.662142 0.885615 O\n0.036706 0.197028 0.383491 O\n0.802972 0.963294 0.116509 O\n0.963294 0.802972 0.616509 O\n0.197028 0.036706 0.883491 O\n",
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{
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"structure_string": "Mo6 Pb1 Se4 S4\n1.0\n6.711331 0.000000 0.000000\n0.121114 6.767517 0.000000\n0.158064 0.201783 6.811761\nMo Pb Se S\n6 1 4 4\ndirect\n0.566188 0.238944 0.426667 Mo\n0.423030 0.561751 0.237935 Mo\n0.231819 0.417633 0.564397 Mo\n0.436912 0.761172 0.575578 Mo\n0.579025 0.433425 0.765388 Mo\n0.770533 0.575747 0.436793 Mo\n0.999395 0.007044 0.991609 Pb\n0.626080 0.882053 0.245664 Se\n0.244955 0.620302 0.880866 Se\n0.237972 0.239242 0.248197 Se\n0.762729 0.755439 0.753687 Se\n0.130675 0.729362 0.381953 S\n0.383423 0.127672 0.734650 S\n0.735501 0.384479 0.132518 S\n0.871766 0.265736 0.624100 S\n",
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{
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"id": "mp-558350",
"created_at": "2022-09-04T14:42:39.064186Z",
"structure_string": "Zn16 Te8 Br16 O24\n1.0\n7.830681 0.000000 0.000000\n0.000000 10.749647 0.000000\n0.000000 0.000000 16.485903\nZn Te Br O\n16 8 16 24\ndirect\n0.399762 0.235420 0.977961 Zn\n0.342425 0.989570 0.393169 Zn\n0.657575 0.489570 0.893169 Zn\n0.657575 0.010430 0.606831 Zn\n0.600238 0.764580 0.022039 Zn\n0.399762 0.264580 0.522039 Zn\n0.842425 0.510430 0.393169 Zn\n0.600238 0.735420 0.477961 Zn\n0.842425 0.989570 0.106831 Zn\n0.157575 0.010430 0.893169 Zn\n0.342425 0.510430 0.106831 Zn\n0.100238 0.764580 0.477961 Zn\n0.899762 0.235420 0.522039 Zn\n0.157575 0.489570 0.606831 Zn\n0.100238 0.735420 0.022039 Zn\n0.899762 0.264580 0.977961 Zn\n0.788527 0.969353 0.407426 Te\n0.288527 0.530647 0.407426 Te\n0.711473 0.469353 0.592574 Te\n0.211473 0.469353 0.907426 Te\n0.288527 0.969353 0.092574 Te\n0.788527 0.530647 0.092574 Te\n0.211473 0.030647 0.592574 Te\n0.711473 0.030647 0.907426 Te\n0.342789 0.415587 0.709878 Br\n0.936159 0.294521 0.374373 Br\n0.157211 0.584413 0.209878 Br\n0.563841 0.705479 0.874373 Br\n0.157211 0.915587 0.290122 Br\n0.436159 0.294521 0.125627 Br\n0.063841 0.705479 0.625627 Br\n0.657211 0.584413 0.290122 Br\n0.936159 0.205479 0.125627 Br\n0.657211 0.915587 0.209878 Br\n0.342789 0.084413 0.790122 Br\n0.842789 0.415587 0.790122 Br\n0.436159 0.205479 0.374373 Br\n0.842789 0.084413 0.709878 Br\n0.063841 0.794521 0.874373 Br\n0.563841 0.794521 0.625627 Br\n0.856190 0.811943 0.448401 O\n0.356190 0.688057 0.448401 O\n0.643810 0.188057 0.948401 O\n0.697873 0.558494 0.490543 O\n0.197873 0.941506 0.490543 O\n0.438197 0.092386 0.578909 O\n0.197873 0.558494 0.009457 O\n0.356190 0.811943 0.051599 O\n0.561803 0.907614 0.421091 O\n0.143810 0.188057 0.551599 O\n0.697873 0.941506 0.009457 O\n0.643810 0.311943 0.551599 O\n0.302127 0.058494 0.990543 O\n0.938197 0.407614 0.578909 O\n0.561803 0.592386 0.078909 O\n0.061803 0.907614 0.078909 O\n0.802127 0.058494 0.509457 O\n0.302127 0.441506 0.509457 O\n0.061803 0.592386 0.421091 O\n0.143810 0.311943 0.948401 O\n0.856190 0.688057 0.051599 O\n0.802127 0.441506 0.990543 O\n0.438197 0.407614 0.921091 O\n0.938197 0.092386 0.921091 O\n",
"nsites": 64,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Te-Zn",
"density": 4.463005492114408,
"density_atomic": 0.04611832212133836,
"volume": 1387.7347886077584,
"volume_molar": 13.058022241476195,
"formula_full": "Zn16 Te8 Br16 O24",
"formula_reduced": "Zn2TeBr2O3",
"formula_anonymous": "AB2C2D3",
"energy": -286.85088229,
"energy_per_atom": -4.48204503578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.81888229,
"band_gap": 3.1923,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.345000Z",
"spacegroup": 56
},
{
"id": "mp-1111075",
"created_at": "2022-09-04T14:39:08.543831Z",
"structure_string": "Na2 In1 As1 F6\n1.0\n0.000000 4.577509 4.577509\n4.577509 0.000000 4.577509\n4.577509 4.577509 0.000000\nNa In As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.226016 0.226016 0.773984 F\n0.226016 0.773984 0.773984 F\n0.773984 0.773984 0.226016 F\n0.226016 0.773984 0.226016 F\n0.773984 0.226016 0.773984 F\n0.773984 0.226016 0.226016 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"In",
"As",
"F"
],
"chemical_system": "As-F-In-Na",
"density": 3.027185142632443,
"density_atomic": 0.052129358884506795,
"volume": 191.83048121031217,
"volume_molar": 11.55230159907035,
"formula_full": "Na2 In1 As1 F6",
"formula_reduced": "Na2InAsF6",
"formula_anonymous": "ABC2D6",
"energy": -44.7581624,
"energy_per_atom": -4.47581624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.9861624,
"band_gap": 1.6098999999999997,
"is_gap_direct": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.548000Z",
"spacegroup": 225
},
{
"id": "mp-7430",
"created_at": "2022-09-04T14:48:30.279421Z",
"structure_string": "Ca1 Cd2 Sb2\n1.0\n2.364408 -4.095275 0.000000\n2.364408 4.095275 0.000000\n0.000000 0.000000 7.650571\nCa Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.630637 Cd\n0.666667 0.333333 0.369363 Cd\n0.333333 0.666667 0.235633 Sb\n0.666667 0.333333 0.764367 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Sb"
],
"chemical_system": "Ca-Cd-Sb",
"density": 5.698261660440924,
"density_atomic": 0.033747427145219853,
"volume": 148.15944274757027,
"volume_molar": 17.844740382980586,
"formula_full": "Ca1 Cd2 Sb2",
"formula_reduced": "Ca(CdSb)2",
"formula_anonymous": "AB2C2",
"energy": -14.77231802,
"energy_per_atom": -2.954463604,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -14.38831802,
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"updated_at": "2021-11-28T01:39:47.362000Z",
"spacegroup": 164
}
]
}