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{
"id": "mp-779340",
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"structure_string": "Li2 V8 O10 F14\n1.0\n-5.238781 0.012843 0.005065\n2.627933 -4.706473 0.030248\n-2.596039 0.582532 17.036590\nLi V O F\n2 8 10 14\ndirect\n0.630061 0.213952 0.925731 Li\n0.627017 0.540627 0.321891 Li\n0.780269 0.290157 0.745805 V\n0.845218 0.129542 0.370020 V\n0.522200 0.529048 0.497077 V\n0.624840 0.344006 0.128313 V\n0.327856 0.640351 0.871534 V\n0.257161 0.745282 0.252201 V\n0.978174 0.954519 0.004310 V\n0.136430 0.910609 0.619965 V\n0.963838 0.455653 0.315404 O\n0.514871 0.050135 0.183166 O\n0.763708 0.807845 0.439201 O\n0.735060 0.683690 0.063725 O\n0.233518 0.186336 0.561607 O\n0.480491 0.925037 0.812924 O\n0.223324 0.792659 0.957081 O\n0.983279 0.410613 0.840774 O\n0.508800 0.918170 0.336679 O\n0.012121 0.567882 0.688914 O\n0.974298 0.052906 0.712050 F\n0.510187 0.075832 0.663758 F\n0.723963 0.300606 0.464530 F\n0.761354 0.844017 0.913991 F\n0.781156 0.205234 0.029313 F\n0.525144 0.445911 0.794044 F\n0.733236 0.675456 0.589738 F\n0.302708 0.312453 0.938696 F\n0.280054 0.335935 0.406154 F\n0.487589 0.527874 0.220718 F\n0.239754 0.172358 0.085416 F\n0.267422 0.696693 0.538702 F\n0.019455 0.564506 0.161220 F\n0.024323 0.958678 0.286817 F\n",
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{
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"structure_string": "Cs2 V4 Cr2 O14\n1.0\n0.000000 4.993969 0.000000\n0.032838 0.000000 7.002563\n8.876049 0.000000 -1.541009\nCs V Cr O\n2 4 2 14\ndirect\n0.614238 0.750000 0.500000 Cs\n0.385762 0.250000 0.500000 Cs\n0.994544 0.872480 0.156120 V\n0.994544 0.627520 0.843880 V\n0.005456 0.127520 0.843880 V\n0.005456 0.372480 0.156120 V\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.116954 0.872369 0.325487 O\n0.116954 0.627631 0.674513 O\n0.883046 0.127631 0.674513 O\n0.883046 0.372369 0.325487 O\n0.842814 0.608888 0.100751 O\n0.842814 0.891112 0.899249 O\n0.157186 0.391112 0.899249 O\n0.157186 0.108888 0.100751 O\n0.322901 0.030684 0.808762 O\n0.322901 0.469316 0.191238 O\n0.677099 0.969316 0.191238 O\n0.677099 0.530684 0.808762 O\n0.286014 0.750000 0.000000 O\n0.713986 0.250000 0.000000 O\n",
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"formula_full": "Cs2 V4 Cr2 O14",
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},
{
"id": "mp-996968",
"created_at": "2022-09-04T14:43:15.075145Z",
"structure_string": "Ag2 Bi2 O4\n1.0\n3.554430 0.000000 0.000000\n0.000000 6.232230 0.000000\n0.000000 1.051895 6.794851\nAg Bi O\n2 2 4\ndirect\n0.250000 0.186260 0.910220 Ag\n0.750000 0.813740 0.089780 Ag\n0.750000 0.247060 0.387980 Bi\n0.250000 0.752940 0.612020 Bi\n0.750000 0.711830 0.812900 O\n0.250000 0.288170 0.187100 O\n0.750000 0.902590 0.375880 O\n0.250000 0.097410 0.624120 O\n",
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},
{
"id": "mp-1028351",
"created_at": "2022-09-04T14:43:15.102265Z",
"structure_string": "Mg14 Nb1 Ni1\n1.0\n6.295005 0.091562 0.000000\n-3.068208 5.314291 0.000000\n0.000000 0.000000 9.888775\nMg Nb Ni\n14 1 1\ndirect\n0.167962 0.333981 0.625000 Mg\n0.170433 0.835216 0.625000 Mg\n0.652747 0.334341 0.125000 Mg\n0.664928 0.329542 0.625000 Mg\n0.652747 0.818405 0.125000 Mg\n0.664928 0.835385 0.625000 Mg\n0.328343 0.164929 0.360174 Mg\n0.328343 0.164929 0.889826 Mg\n0.328343 0.663415 0.360174 Mg\n0.328343 0.663415 0.889826 Mg\n0.856919 0.178460 0.356716 Mg\n0.856919 0.178460 0.893284 Mg\n0.842725 0.671363 0.375187 Mg\n0.842725 0.671363 0.874813 Mg\n0.142288 0.821143 0.125000 Nb\n0.171307 0.335653 0.125000 Ni\n",
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"volume": 333.5920859448966,
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"formula_full": "Mg14 Nb1 Ni1",
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"formula_anonymous": "ABC14",
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"spacegroup": 38
},
{
"id": "mp-21046",
"created_at": "2022-09-04T14:43:15.104953Z",
"structure_string": "U1 Ge2 Ir2\n1.0\n-2.062029 2.062029 5.240719\n2.062029 -2.062029 5.240719\n2.062029 2.062029 -5.240719\nU Ge Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.618150 0.618150 0.000000 Ge\n0.381850 0.381850 0.000000 Ge\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
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"elements": [
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"Ge",
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"density_atomic": 0.05609570380684951,
"volume": 89.13338563709188,
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"formula_full": "U1 Ge2 Ir2",
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"formula_anonymous": "AB2C2",
"energy": -40.10989416999999,
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},
{
"id": "mp-1211631",
"created_at": "2022-09-04T14:43:15.104503Z",
"structure_string": "K6 Tb2 B4 O12\n1.0\n5.597851 0.000000 0.000000\n0.000000 6.877219 0.000000\n0.000000 0.000000 9.488851\nK Tb B O\n6 2 4 12\ndirect\n0.000000 0.267089 0.667846 K\n0.000000 0.732911 0.332154 K\n0.500000 0.232911 0.167846 K\n0.500000 0.767089 0.832154 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.262597 0.333879 B\n0.000000 0.737403 0.666121 B\n0.500000 0.237403 0.833879 B\n0.500000 0.762597 0.166121 B\n0.215839 0.298598 0.403367 O\n0.784161 0.701402 0.596633 O\n0.215839 0.701402 0.596633 O\n0.284161 0.201402 0.903367 O\n0.784161 0.298598 0.403367 O\n0.715839 0.798598 0.096633 O\n0.284161 0.798598 0.096633 O\n0.715839 0.201402 0.903367 O\n0.000000 0.193397 0.196017 O\n0.000000 0.806603 0.803983 O\n0.500000 0.306603 0.696017 O\n0.500000 0.693397 0.303983 O\n",
"nsites": 24,
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"formula_full": "K6 Tb2 B4 O12",
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{
"id": "mp-1046128",
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"structure_string": "Ba2 Tl2 Sb3 O10\n1.0\n3.838574 0.000000 0.000000\n-0.000940 3.864020 0.000000\n-1.781573 -1.927772 20.078728\nBa Tl Sb O\n2 2 3 10\ndirect\n0.832583 0.900433 0.703608 Ba\n0.166394 0.208484 0.296898 Ba\n0.276616 0.366750 0.559213 Tl\n0.727899 0.810528 0.441597 Tl\n0.601847 0.642285 0.158307 Sb\n0.394272 0.470866 0.842173 Sb\n0.493389 0.573869 0.000170 Sb\n0.119426 0.661999 0.199253 O\n0.685629 0.721112 0.338432 O\n0.621102 0.161522 0.197610 O\n0.233605 0.182720 0.455497 O\n0.481058 0.057746 0.969797 O\n0.375090 0.951740 0.802293 O\n0.316255 0.373165 0.662338 O\n0.874864 0.450060 0.802067 O\n0.770958 0.725656 0.545264 O\n0.010310 0.590599 0.032428 O\n",
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"formula_full": "Ba2 Tl2 Sb3 O10",
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{
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"structure_string": "Nd2 Co2 C4\n1.0\n2.686070 2.684724 0.000000\n-2.686070 2.684724 0.000000\n0.000000 1.496675 7.252028\nNd Co C\n2 2 4\ndirect\n0.069158 0.923689 0.452014 Nd\n0.923689 0.069158 0.952014 Nd\n0.625336 0.483090 0.257558 Co\n0.483090 0.625336 0.757558 Co\n0.403549 0.554925 0.025202 C\n0.554925 0.403549 0.525201 C\n0.506888 0.145365 0.678227 C\n0.145365 0.506888 0.178227 C\n",
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{
"id": "mp-510113",
"created_at": "2022-09-04T14:43:14.516473Z",
"structure_string": "Mn10 Ni4 Bi8\n1.0\n0.000000 6.015477 6.015477\n6.015477 0.000000 6.015477\n6.015477 6.015477 0.000000\nMn Ni Bi\n10 4 8\ndirect\n0.916625 0.250124 0.916625 Mn\n0.916625 0.916625 0.250124 Mn\n0.250124 0.916625 0.916625 Mn\n0.916625 0.916625 0.916625 Mn\n0.505563 0.505563 0.994437 Mn\n0.994437 0.505563 0.505563 Mn\n0.505563 0.994437 0.994437 Mn\n0.994437 0.994437 0.505563 Mn\n0.994437 0.505563 0.994437 Mn\n0.505563 0.994437 0.505563 Mn\n0.122332 0.633004 0.122332 Ni\n0.122332 0.122332 0.633004 Ni\n0.633004 0.122332 0.122332 Ni\n0.122332 0.122332 0.122332 Ni\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.250000 Bi\n0.289270 0.289270 0.710730 Bi\n0.710730 0.289270 0.289270 Bi\n0.289270 0.710730 0.710730 Bi\n0.710730 0.710730 0.289270 Bi\n0.710730 0.289270 0.710730 Bi\n0.289270 0.710730 0.289270 Bi\n",
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{
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"structure_string": "Mn1 Te1\n1.0\n0.000000 2.884982 2.884982\n2.884982 0.000000 2.884982\n2.884982 2.884982 0.000000\nMn Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "mp-573376",
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"structure_string": "Lu2 C1 Cl2\n1.0\n9.241684 -1.805963 0.000000\n9.241684 1.805963 0.000000\n8.888771 0.000000 3.108048\nLu C Cl\n2 1 2\ndirect\n0.880400 0.880400 0.880400 Lu\n0.119600 0.119600 0.119600 Lu\n0.500000 0.500000 0.500000 C\n0.276453 0.276453 0.276453 Cl\n0.723547 0.723547 0.723547 Cl\n",
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{
"id": "mp-1026735",
"created_at": "2022-09-04T14:43:12.887468Z",
"structure_string": "Ce1 Mg14 Sb1\n1.0\n6.421629 0.000000 0.000000\n-3.210815 5.561293 -0.000000\n0.000000 0.000000 10.552706\nCe Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ce\n0.179204 0.839602 0.125000 Mg\n0.159992 0.829995 0.625000 Mg\n0.660398 0.320796 0.125000 Mg\n0.670005 0.340008 0.625000 Mg\n0.660398 0.839602 0.125000 Mg\n0.670005 0.829995 0.625000 Mg\n0.332955 0.167045 0.378890 Mg\n0.332955 0.167045 0.871110 Mg\n0.332955 0.665911 0.378890 Mg\n0.332955 0.665911 0.871110 Mg\n0.834089 0.167045 0.378890 Mg\n0.834089 0.167045 0.871110 Mg\n0.833333 0.666667 0.361469 Mg\n0.833333 0.666667 0.888531 Mg\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Sb"
],
"chemical_system": "Ce-Mg-Sb",
"density": 2.6531760994961955,
"density_atomic": 0.042455616910863324,
"volume": 376.8641504748928,
"volume_molar": 14.184556009735157,
"formula_full": "Ce1 Mg14 Sb1",
"formula_reduced": "CeMg14Sb",
"formula_anonymous": "ABC14",
"energy": -32.52810605,
"energy_per_atom": -2.033006628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.33610605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6027906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.379000Z",
"spacegroup": 187
}
]
}