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{
"id": "mp-1221874",
"created_at": "2022-09-04T14:47:08.917550Z",
"structure_string": "Mn10 Bi8 Rh4\n1.0\n-6.152159 0.000000 -6.152159\n6.152159 -6.152159 0.000000\n-6.152159 -6.152159 0.000000\nMn Bi Rh\n10 8 4\ndirect\n0.001386 0.000693 0.499307 Mn\n0.500000 0.499307 0.499307 Mn\n0.500000 0.000693 0.499307 Mn\n0.998614 0.499307 0.000693 Mn\n0.500000 0.000693 0.000693 Mn\n0.500000 0.499307 0.000693 Mn\n0.179200 0.089600 0.731200 Mn\n0.820800 0.089600 0.089600 Mn\n0.820800 0.731200 0.089600 Mn\n0.179200 0.089600 0.089600 Mn\n0.500000 0.250000 0.250000 Bi\n0.500000 0.750000 0.750000 Bi\n0.577762 0.288881 0.711119 Bi\n0.000000 0.711119 0.711119 Bi\n0.000000 0.288881 0.711119 Bi\n0.422238 0.711119 0.288881 Bi\n0.000000 0.288881 0.288881 Bi\n0.000000 0.711119 0.288881 Bi\n0.757823 0.878911 0.363266 Rh\n0.242177 0.878911 0.878911 Rh\n0.242177 0.363266 0.878911 Rh\n0.757823 0.878911 0.878911 Rh\n",
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{
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"structure_string": "Re4 H4 C4 S4 N8 Cl12 O4\n1.0\n7.844242 0.000000 0.000000\n0.000000 11.363811 0.000000\n0.000000 0.000000 11.737821\nRe H C S N Cl O\n4 4 4 4 8 12 4\ndirect\n0.301898 0.154123 0.656140 Re\n0.698102 0.845877 0.156140 Re\n0.698102 0.654123 0.656140 Re\n0.301898 0.345877 0.156140 Re\n0.266445 0.218841 0.527050 H\n0.733555 0.781159 0.027050 H\n0.733555 0.718841 0.527050 H\n0.266445 0.281159 0.027050 H\n0.155702 0.529831 0.933314 C\n0.844298 0.470169 0.433314 C\n0.844298 0.029831 0.933314 C\n0.155702 0.970169 0.433314 C\n0.074579 0.080100 0.498412 S\n0.925421 0.919900 0.998412 S\n0.925421 0.580100 0.498412 S\n0.074579 0.419900 0.998412 S\n0.187496 0.593409 0.833346 N\n0.812504 0.406591 0.333346 N\n0.812504 0.093409 0.833346 N\n0.187496 0.906591 0.333346 N\n0.262676 0.627886 0.925492 N\n0.737324 0.372114 0.425492 N\n0.737324 0.127886 0.925492 N\n0.262676 0.872114 0.425492 N\n0.520615 0.076127 0.548549 Cl\n0.479385 0.923873 0.048549 Cl\n0.479385 0.576127 0.548549 Cl\n0.520615 0.423873 0.048549 Cl\n0.484346 0.282700 0.738680 Cl\n0.515654 0.717300 0.238680 Cl\n0.515654 0.782700 0.738680 Cl\n0.484346 0.217300 0.238680 Cl\n0.075764 0.275578 0.702255 Cl\n0.924236 0.724422 0.202255 Cl\n0.924236 0.775578 0.702255 Cl\n0.075764 0.224422 0.202255 Cl\n0.246374 0.028519 0.730562 O\n0.753626 0.971481 0.230562 O\n0.753626 0.528519 0.730562 O\n0.246374 0.471481 0.230562 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Re4 H4 C4 S4 N8 Cl12 O4",
"formula_reduced": "ReHCSN2Cl3O",
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"spacegroup": 29
},
{
"id": "mp-1184357",
"created_at": "2022-09-04T14:47:08.910230Z",
"structure_string": "Eu1 Ag3\n1.0\n-2.506417 2.506417 3.725967\n2.506417 -2.506417 3.725967\n2.506417 2.506417 -3.725967\nEu Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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"formula_full": "Eu1 Ag3",
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{
"id": "mp-1211263",
"created_at": "2022-09-04T14:47:08.907914Z",
"structure_string": "La2 Al20 Fe4\n1.0\n4.507394 -5.120469 0.000000\n4.507394 5.120469 0.000000\n0.000000 0.000000 9.064165\nLa Al Fe\n2 20 4\ndirect\n0.877251 0.122749 0.750000 La\n0.122749 0.877251 0.250000 La\n0.624320 0.375680 0.546762 Al\n0.375680 0.624320 0.453238 Al\n0.375680 0.624320 0.046762 Al\n0.624320 0.375680 0.953238 Al\n0.230264 0.230264 0.500000 Al\n0.769736 0.769736 0.500000 Al\n0.769736 0.769736 0.000000 Al\n0.230264 0.230264 0.000000 Al\n0.838460 0.161540 0.099079 Al\n0.161540 0.838460 0.900921 Al\n0.161540 0.838460 0.599079 Al\n0.838460 0.161540 0.400921 Al\n0.866403 0.587355 0.750000 Al\n0.133597 0.412645 0.250000 Al\n0.412645 0.133597 0.750000 Al\n0.587355 0.866403 0.250000 Al\n0.221849 0.481080 0.750000 Al\n0.778151 0.518920 0.250000 Al\n0.518920 0.778151 0.750000 Al\n0.481080 0.221849 0.250000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
"nsites": 26,
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"elements": [
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"density": 4.130782980024923,
"density_atomic": 0.06214129309461357,
"volume": 418.4013351703763,
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"formula_full": "La2 Al20 Fe4",
"formula_reduced": "La(Al5Fe)2",
"formula_anonymous": "AB2C10",
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"updated_at": "2021-11-28T01:37:58.257000Z",
"spacegroup": 63
},
{
"id": "mp-1211319",
"created_at": "2022-09-04T14:47:08.897136Z",
"structure_string": "La4 Co2 Ru2 O12\n1.0\n4.550093 -0.013915 -3.248380\n-0.015142 5.770501 0.002676\n4.530999 -0.008836 6.473633\nLa Co Ru O\n4 2 2 12\ndirect\n0.014047 0.438538 0.249472 La\n0.985953 0.561467 0.750526 La\n0.486185 0.940411 0.251692 La\n0.513802 0.059585 0.748312 La\n0.499999 0.500000 0.999999 Co\n0.000003 0.000000 0.500000 Co\n0.000006 0.000006 0.000000 Ru\n0.499996 0.499999 0.500001 Ru\n0.294439 0.196580 0.045236 O\n0.705558 0.803420 0.954768 O\n0.206087 0.697422 0.455656 O\n0.793915 0.302570 0.544344 O\n0.196144 0.709179 0.053047 O\n0.803859 0.290824 0.946952 O\n0.303467 0.207759 0.449526 O\n0.696534 0.792241 0.550472 O\n0.907484 0.020670 0.246781 O\n0.092523 0.979332 0.753218 O\n0.592409 0.520637 0.254355 O\n0.407591 0.479361 0.745643 O\n",
"nsites": 20,
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"elements": [
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"volume": 254.90447491483718,
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"formula_full": "La4 Co2 Ru2 O12",
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"spacegroup": 14
},
{
"id": "mp-1212850",
"created_at": "2022-09-04T14:47:08.896480Z",
"structure_string": "Dy2 Cr2 Te2 O12\n1.0\n-2.703187 -4.682057 0.000000\n-2.703187 4.682057 0.000000\n0.000000 0.000000 -8.654253\nDy Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.956980 0.310704 0.875845 O\n0.043020 0.689296 0.124155 O\n0.353724 0.043020 0.875845 O\n0.353724 0.310704 0.624155 O\n0.646276 0.956980 0.124155 O\n0.646276 0.689296 0.375845 O\n0.689296 0.646276 0.875845 O\n0.689296 0.043020 0.624155 O\n0.310704 0.353724 0.124155 O\n0.310704 0.956980 0.375845 O\n0.956980 0.646276 0.624155 O\n0.043020 0.353724 0.375845 O\n",
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"formula_full": "Dy2 Cr2 Te2 O12",
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{
"id": "mp-1232211",
"created_at": "2022-09-04T14:47:08.892346Z",
"structure_string": "Pm8 Mg4 Se16\n1.0\n6.938557 0.000000 0.000000\n0.000000 8.493157 0.000000\n0.000000 0.000000 14.524065\nPm Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Pm\n0.000000 0.000000 0.500000 Pm\n0.000000 0.500000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.001419 0.750000 0.233517 Pm\n0.998581 0.250000 0.766483 Pm\n0.501419 0.250000 0.266483 Pm\n0.498581 0.750000 0.733517 Pm\n0.918078 0.250000 0.092423 Mg\n0.081922 0.750000 0.907577 Mg\n0.418078 0.750000 0.407577 Mg\n0.581922 0.250000 0.592423 Mg\n0.745184 0.011590 0.168737 Se\n0.254816 0.988410 0.831263 Se\n0.245184 0.988410 0.331263 Se\n0.754816 0.011590 0.668737 Se\n0.754816 0.488410 0.668737 Se\n0.245184 0.511590 0.331263 Se\n0.254816 0.511590 0.831263 Se\n0.745184 0.488410 0.168737 Se\n0.245874 0.750000 0.069872 Se\n0.754126 0.250000 0.930128 Se\n0.745874 0.250000 0.430128 Se\n0.254126 0.750000 0.569872 Se\n0.284462 0.250000 0.091962 Se\n0.715538 0.750000 0.908038 Se\n0.784462 0.750000 0.408038 Se\n0.215538 0.250000 0.591962 Se\n",
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"formula_full": "Pm8 Mg4 Se16",
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{
"id": "mp-1224745",
"created_at": "2022-09-04T14:47:08.890646Z",
"structure_string": "Fe2 Cu10 Sb4 S13\n1.0\n-5.191359 5.191359 5.210091\n5.191359 -5.191359 5.210091\n5.191359 5.191359 -5.210091\nFe Cu Sb S\n2 10 4 13\ndirect\n0.776297 0.776297 0.000000 Fe\n0.223703 0.223703 0.000000 Fe\n0.500000 0.750161 0.250161 Cu\n0.249839 0.500000 0.749839 Cu\n0.750000 0.250000 0.500000 Cu\n0.750161 0.500000 0.250161 Cu\n0.500000 0.249839 0.749839 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.777564 0.777564 Cu\n0.777564 0.000000 0.777564 Cu\n0.000000 0.222436 0.222436 Cu\n0.222436 0.000000 0.222436 Cu\n0.457163 0.457163 0.452169 Sb\n0.004994 0.004994 0.547831 Sb\n0.995006 0.542837 0.000000 Sb\n0.542837 0.995006 0.000000 Sb\n0.000000 0.000000 0.000000 S\n0.519299 0.519299 0.770720 S\n0.768370 0.518714 0.517970 S\n0.518714 0.768370 0.517970 S\n0.748579 0.748579 0.229280 S\n0.000743 0.250399 0.482030 S\n0.250399 0.000743 0.482030 S\n0.251420 0.480701 0.000000 S\n0.999257 0.481286 0.249656 S\n0.749601 0.231630 0.750344 S\n0.480701 0.251420 0.000000 S\n0.231630 0.749601 0.750344 S\n0.481286 0.999257 0.249656 S\n",
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"formula_full": "Fe2 Cu10 Sb4 S13",
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{
"id": "mp-555143",
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"structure_string": "Li2 Ca2 Co2 F12\n1.0\n2.550317 -4.417279 0.000000\n2.550317 4.417279 0.000000\n0.000000 0.000000 9.814742\nLi Ca Co F\n2 2 2 12\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.250000 Co\n0.333333 0.666667 0.750000 Co\n0.654237 0.025721 0.358216 F\n0.025721 0.371484 0.641784 F\n0.628516 0.974279 0.858216 F\n0.025721 0.654237 0.858216 F\n0.345763 0.371484 0.858216 F\n0.974279 0.345763 0.141784 F\n0.628516 0.654237 0.641784 F\n0.371484 0.025721 0.141784 F\n0.974279 0.628516 0.358216 F\n0.371484 0.345763 0.358216 F\n0.345763 0.974279 0.641784 F\n0.654237 0.628516 0.141784 F\n",
"nsites": 18,
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{
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"structure_string": "Li1 Pr2 Ga1\n1.0\n0.000000 3.760303 3.760303\n3.760303 0.000000 3.760303\n3.760303 3.760303 0.000000\nLi Pr Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Ga\n",
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"updated_at": "2021-11-28T01:37:56.733000Z",
"spacegroup": 225
},
{
"id": "mp-13042",
"created_at": "2022-09-04T14:47:08.878560Z",
"structure_string": "Na2 Sr6 Ta2 O12\n1.0\n4.835667 -4.942055 0.000000\n4.835667 4.942055 0.000000\n-0.215117 0.000000 6.910956\nNa Sr Ta O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.900640 0.599360 0.250000 Sr\n0.250000 0.900640 0.599360 Sr\n0.599360 0.250000 0.900640 Sr\n0.099360 0.400640 0.750000 Sr\n0.750000 0.099360 0.400640 Sr\n0.400640 0.750000 0.099360 Sr\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.428027 0.221232 0.553497 O\n0.553497 0.428027 0.221232 O\n0.221232 0.553497 0.428027 O\n0.071973 0.946503 0.278768 O\n0.278768 0.071973 0.946503 O\n0.946503 0.278768 0.071973 O\n0.571973 0.778768 0.446503 O\n0.446503 0.571973 0.778768 O\n0.778768 0.446503 0.571973 O\n0.928027 0.053497 0.721232 O\n0.053497 0.721232 0.928027 O\n0.721232 0.928027 0.053497 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ta",
"O"
],
"chemical_system": "Na-O-Sr-Ta",
"density": 5.658437270554175,
"density_atomic": 0.06660251002707915,
"volume": 330.3178812788778,
"volume_molar": 9.04191262093805,
"formula_full": "Na2 Sr6 Ta2 O12",
"formula_reduced": "NaSr3TaO6",
"formula_anonymous": "ABC3D6",
"energy": -165.53753715,
"energy_per_atom": -7.524433506818181,
"energy_above_hull": null,
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},
{
"id": "mp-1223719",
"created_at": "2022-09-04T14:47:08.877020Z",
"structure_string": "K4 Co4 Se6 O18\n1.0\n2.785330 -4.824334 0.000000\n2.785330 4.824334 0.000000\n0.000000 0.000000 18.005579\nK Co Se O\n4 4 6 18\ndirect\n0.666667 0.333333 0.530058 K\n0.333333 0.666667 0.460050 K\n0.333333 0.666667 0.030058 K\n0.666667 0.333333 0.960050 K\n0.666667 0.333333 0.169213 Co\n0.333333 0.666667 0.836012 Co\n0.333333 0.666667 0.669213 Co\n0.666667 0.333333 0.336012 Co\n0.000000 0.000000 0.638535 Se\n0.000000 0.000000 0.359760 Se\n0.000000 0.000000 0.138535 Se\n0.000000 0.000000 0.859760 Se\n0.666667 0.333333 0.714551 Se\n0.333333 0.666667 0.214551 Se\n0.839488 0.160512 0.095576 O\n0.321025 0.160512 0.095576 O\n0.839488 0.678975 0.095576 O\n0.159145 0.840855 0.904301 O\n0.681710 0.840855 0.904301 O\n0.159145 0.318290 0.904301 O\n0.160512 0.839488 0.595576 O\n0.678975 0.839488 0.595576 O\n0.160512 0.321025 0.595576 O\n0.840855 0.159145 0.404301 O\n0.318290 0.159145 0.404301 O\n0.840855 0.681710 0.404301 O\n0.502734 0.497266 0.752432 O\n0.994531 0.497266 0.752432 O\n0.502734 0.005469 0.752432 O\n0.497266 0.502734 0.252432 O\n0.005469 0.502734 0.252432 O\n0.497266 0.994531 0.252432 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Co",
"Se",
"O"
],
"chemical_system": "Co-K-O-Se",
"density": 3.959650166377719,
"density_atomic": 0.06613005242532265,
"volume": 483.89497401557327,
"volume_molar": 9.106511395557265,
"formula_full": "K4 Co4 Se6 O18",
"formula_reduced": "K2Co2(SeO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -191.47481589,
"energy_per_atom": -5.9835879965625,
"energy_above_hull": null,
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"is_magnetic": true,
"total_magnetization": 12.0005331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.613000Z",
"spacegroup": 186
}
]
}