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{
"id": "mp-774421",
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"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.248897 0.000000 0.000000\n0.093885 9.155824 0.000000\n0.008950 0.120313 10.103316\nLi Fe B O\n3 8 8 24\ndirect\n0.152560 0.172593 0.654247 Li\n0.329678 0.331719 0.392942 Li\n0.681685 0.673988 0.156244 Li\n0.165311 0.832043 0.626808 Fe\n0.171657 0.498673 0.129566 Fe\n0.329850 0.991843 0.885312 Fe\n0.335800 0.663604 0.381395 Fe\n0.651690 0.344738 0.629976 Fe\n0.684382 0.004542 0.128667 Fe\n0.831041 0.159153 0.374942 Fe\n0.828338 0.500962 0.872791 Fe\n0.153546 0.499039 0.625834 B\n0.166316 0.825167 0.123902 B\n0.334604 0.004834 0.387534 B\n0.329258 0.666581 0.880288 B\n0.670363 0.001542 0.630244 B\n0.675595 0.338615 0.133944 B\n0.832540 0.488273 0.366262 B\n0.826581 0.166524 0.874331 B\n0.092160 0.483171 0.330634 O\n0.080904 0.140757 0.850702 O\n0.220627 0.795074 0.828137 O\n0.235493 0.874141 0.433750 O\n0.192079 0.132328 0.390525 O\n0.169165 0.556762 0.929084 O\n0.277668 0.367548 0.603230 O\n0.312976 0.939951 0.075902 O\n0.263048 0.629631 0.586689 O\n0.300375 0.697012 0.164789 O\n0.418147 0.350239 0.143866 O\n0.410572 0.002236 0.670691 O\n0.583098 0.009653 0.339860 O\n0.584022 0.649204 0.888909 O\n0.716132 0.301605 0.844283 O\n0.721888 0.359951 0.417814 O\n0.692702 0.610126 0.347942 O\n0.671835 0.056505 0.922820 O\n0.815227 0.458915 0.084365 O\n0.816872 0.879923 0.637430 O\n0.774329 0.133390 0.582483 O\n0.806927 0.215192 0.178619 O\n0.910145 0.831079 0.132734 O\n0.911671 0.501284 0.680914 O\n",
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{
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"structure_string": "Sr6 In4 N8\n1.0\n7.402331 -0.062189 0.019275\n-5.683152 7.262383 0.000000\n-0.083799 -0.065577 6.175583\nSr In N\n6 4 8\ndirect\n0.228348 0.976941 0.054206 Sr\n0.771652 0.748593 0.445794 Sr\n0.771652 0.023059 0.945794 Sr\n0.228348 0.251407 0.554206 Sr\n0.000000 0.602992 0.750000 Sr\n0.000000 0.397008 0.250000 Sr\n0.591256 0.176935 0.601288 In\n0.408744 0.585679 0.898712 In\n0.408744 0.823065 0.398712 In\n0.591256 0.414321 0.101288 In\n0.224947 0.940257 0.509591 N\n0.775053 0.715310 0.990409 N\n0.775053 0.059743 0.490409 N\n0.224947 0.284690 0.009591 N\n0.689686 0.258077 0.943517 N\n0.310314 0.568391 0.556483 N\n0.310314 0.741923 0.056483 N\n0.689686 0.431609 0.443517 N\n",
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{
"id": "mp-1198091",
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"structure_string": "Hf14 Ni20\n1.0\n4.535472 -6.127991 0.000000\n4.535472 6.127991 0.000000\n0.000000 0.000000 9.101691\nHf Ni\n14 20\ndirect\n0.693718 0.306282 0.000000 Hf\n0.306282 0.693718 0.000000 Hf\n0.806282 0.193718 0.500000 Hf\n0.193718 0.806282 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.005064 0.505064 0.250000 Hf\n0.994936 0.494936 0.750000 Hf\n0.494936 0.994936 0.750000 Hf\n0.505064 0.005064 0.250000 Hf\n0.313155 0.313155 0.187557 Hf\n0.686845 0.686845 0.812443 Hf\n0.186845 0.186845 0.687557 Hf\n0.813155 0.813155 0.312443 Hf\n0.866113 0.154943 0.208297 Ni\n0.133887 0.845057 0.791703 Ni\n0.633887 0.345057 0.708297 Ni\n0.654943 0.366113 0.291703 Ni\n0.366113 0.654943 0.291703 Ni\n0.345057 0.633887 0.708297 Ni\n0.845057 0.133887 0.791703 Ni\n0.154943 0.866113 0.208297 Ni\n0.936103 0.646515 0.007830 Ni\n0.063897 0.353485 0.992170 Ni\n0.563897 0.853485 0.507830 Ni\n0.146515 0.436103 0.492170 Ni\n0.436103 0.146515 0.492170 Ni\n0.853485 0.563897 0.507830 Ni\n0.353485 0.063897 0.992170 Ni\n0.646515 0.936103 0.007830 Ni\n0.107106 0.107106 0.394901 Ni\n0.892894 0.892894 0.605099 Ni\n0.392894 0.392894 0.894901 Ni\n0.607106 0.607106 0.105099 Ni\n",
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{
"id": "mp-1094549",
"created_at": "2022-09-04T14:45:13.515478Z",
"structure_string": "Mg2 Sb4\n1.0\n1.622726 -8.980842 0.000000\n1.622726 8.980842 0.000000\n0.000000 0.000000 5.379939\nMg Sb\n2 4\ndirect\n0.291273 0.708727 0.250000 Mg\n0.708727 0.291273 0.750000 Mg\n0.648646 0.351354 0.250000 Sb\n0.956284 0.043716 0.250000 Sb\n0.043716 0.956284 0.750000 Sb\n0.351354 0.648646 0.750000 Sb\n",
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{
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"structure_string": "Ca6 Mo4 N8\n1.0\n7.041868 0.080090 0.024250\n-5.271240 6.736008 0.000000\n-0.074003 -0.057911 5.502077\nCa Mo N\n6 4 8\ndirect\n0.226412 0.979463 0.029668 Ca\n0.773588 0.753051 0.470332 Ca\n0.773588 0.020537 0.970332 Ca\n0.226412 0.246949 0.529668 Ca\n0.000000 0.603257 0.750000 Ca\n0.000000 0.396743 0.250000 Ca\n0.593035 0.174946 0.587941 Mo\n0.406965 0.581911 0.912059 Mo\n0.406965 0.825054 0.412059 Mo\n0.593035 0.418089 0.087941 Mo\n0.235621 0.946583 0.521418 N\n0.764379 0.710962 0.978582 N\n0.764379 0.053417 0.478582 N\n0.235621 0.289038 0.021418 N\n0.693606 0.264950 0.926433 N\n0.306394 0.571344 0.573567 N\n0.306394 0.735050 0.073567 N\n0.693606 0.428656 0.426433 N\n",
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{
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"created_at": "2022-09-04T14:45:13.528131Z",
"structure_string": "Y1 Cr3 O9\n1.0\n3.685254 0.000000 0.000000\n0.000000 3.685254 0.000000\n0.000000 0.000000 11.521059\nY Cr O\n1 3 9\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.184488 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.815512 Cr\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.327754 O\n0.500000 0.500000 0.672246 O\n0.500000 0.000000 0.146977 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.853023 O\n0.000000 0.500000 0.146977 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.853023 O\n",
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{
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"structure_string": "Li14 V2 O10 F2\n1.0\n5.591135 0.000000 0.000000\n2.764365 4.865142 0.000000\n0.241883 0.079236 10.794651\nLi V O F\n14 2 10 2\ndirect\n0.356635 0.982310 0.757975 Li\n0.392933 0.629719 0.629560 Li\n0.651139 0.669588 0.428446 Li\n0.670791 0.648117 0.908604 Li\n0.953605 0.732140 0.757281 Li\n0.706523 0.291626 0.769567 Li\n0.992592 0.387357 0.627439 Li\n0.268224 0.685961 0.266711 Li\n0.010323 0.342281 0.258640 Li\n0.347168 0.314405 0.409930 Li\n0.315261 0.344280 0.928996 Li\n0.612774 0.381379 0.128057 Li\n0.369670 0.026279 0.128221 Li\n0.704936 0.000937 0.261188 Li\n0.008691 0.981065 0.995215 V\n0.983544 0.006730 0.495372 V\n0.026924 0.001116 0.668588 O\n0.304224 0.684425 0.452234 O\n0.699084 0.981821 0.440512 O\n0.677346 0.636582 0.721589 O\n0.989374 0.695466 0.937839 O\n0.995306 0.312871 0.447887 O\n0.358544 0.317371 0.222589 O\n0.312847 0.000066 0.948802 O\n0.684242 0.299512 0.952067 O\n0.002576 0.025092 0.168421 O\n0.636140 0.678257 0.218848 F\n0.316229 0.357014 0.719179 F\n",
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{
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{
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"structure_string": "Dy4 Al18 Ir6\n1.0\n3.805416 -6.519589 0.000000\n3.805416 6.519589 0.000000\n0.000000 0.000000 9.470994\nDy Al Ir\n4 18 6\ndirect\n0.995282 0.668985 0.750000 Dy\n0.004718 0.331015 0.250000 Dy\n0.668985 0.995282 0.750000 Dy\n0.331015 0.004718 0.250000 Dy\n0.127371 0.127371 0.750000 Al\n0.872629 0.872629 0.250000 Al\n0.001518 0.334446 0.573800 Al\n0.998482 0.665554 0.426200 Al\n0.998482 0.665554 0.073800 Al\n0.334446 0.001518 0.926200 Al\n0.001518 0.334446 0.926200 Al\n0.665554 0.998482 0.073800 Al\n0.665554 0.998482 0.426200 Al\n0.334446 0.001518 0.573800 Al\n0.333799 0.333799 0.054022 Al\n0.666201 0.666201 0.945978 Al\n0.666201 0.666201 0.554022 Al\n0.333799 0.333799 0.445978 Al\n0.337795 0.545806 0.750000 Al\n0.662205 0.454194 0.250000 Al\n0.545806 0.337795 0.750000 Al\n0.454194 0.662205 0.250000 Al\n0.671603 0.328397 0.500000 Ir\n0.328397 0.671603 0.500000 Ir\n0.328397 0.671603 0.000000 Ir\n0.671603 0.328397 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"created_at": "2022-09-04T14:45:13.495878Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n6.226875 0.000000 0.000000\n-1.541537 7.716609 0.000000\n-2.632699 -3.572342 7.915723\nLi Mn B O\n5 6 6 18\ndirect\n0.016481 0.335126 0.286627 Li\n0.317114 0.001668 0.385046 Li\n0.656675 0.332717 0.045605 Li\n0.682307 0.001061 0.620180 Li\n0.001228 0.654348 0.720177 Li\n0.398438 0.628347 0.627565 Mn\n0.275299 0.034561 0.718247 Mn\n0.063734 0.309922 0.943948 Mn\n0.965678 0.716145 0.058473 Mn\n0.702859 0.949132 0.266600 Mn\n0.609000 0.365563 0.383927 Mn\n0.734194 0.974431 0.949765 B\n0.627955 0.365637 0.719141 B\n0.955402 0.689430 0.382482 B\n0.035501 0.292775 0.606345 B\n0.359712 0.644793 0.292418 B\n0.281659 0.032345 0.047978 B\n0.592432 0.913692 0.781003 O\n0.338102 0.511514 0.361080 O\n0.867840 0.162314 0.047916 O\n0.331049 0.163773 0.979141 O\n0.752800 0.430117 0.892252 O\n0.079519 0.751552 0.554584 O\n0.479039 0.180269 0.621402 O\n0.804898 0.506680 0.283222 O\n0.992378 0.816820 0.305976 O\n0.998264 0.167305 0.684119 O\n0.183382 0.474859 0.703945 O\n0.518866 0.824947 0.384880 O\n0.910581 0.229635 0.432874 O\n0.206722 0.591644 0.124332 O\n0.724195 0.843528 0.026048 O\n0.118503 0.854161 0.945211 O\n0.667799 0.490216 0.642856 O\n0.403802 0.080898 0.218704 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1310872185335743,
"density_atomic": 0.09201970005076608,
"volume": 380.35333717335476,
"volume_molar": 6.544403814267666,
"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
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"energy_per_atom": -8.021910839714288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.39287939,
"band_gap": 2.7241,
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"total_magnetization": 29.0018733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.192000Z",
"spacegroup": 1
},
{
"id": "mp-1832",
"created_at": "2022-09-04T14:45:13.499818Z",
"structure_string": "La1 Pt5\n1.0\n2.728471 -4.725850 0.000000\n2.728471 4.725850 0.000000\n0.000000 0.000000 4.448271\nLa Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Pt\n0.333333 0.666667 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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"elements": [
"La",
"Pt"
],
"chemical_system": "La-Pt",
"density": 16.1302332048178,
"density_atomic": 0.05230349884290504,
"volume": 114.71507896672765,
"volume_molar": 11.513839213869154,
"formula_full": "La1 Pt5",
"formula_reduced": "LaPt5",
"formula_anonymous": "AB5",
"energy": -39.80382759,
"energy_per_atom": -6.633971265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.80382759,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0042719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.643000Z",
"spacegroup": 191
},
{
"id": "mp-1246656",
"created_at": "2022-09-04T14:45:13.506413Z",
"structure_string": "V3 Cr1 O8\n1.0\n5.067023 -0.053952 2.891174\n1.638389 4.912400 2.890803\n-0.048567 -0.034788 5.865057\nV Cr O\n3 1 8\ndirect\n0.499476 0.500842 0.499931 V\n0.500006 0.499841 0.999818 V\n0.999650 0.499721 0.500361 V\n0.500497 0.000159 0.499800 Cr\n0.732164 0.722056 0.742883 O\n0.261418 0.279559 0.699973 O\n0.270608 0.704990 0.272457 O\n0.701421 0.280652 0.271077 O\n0.729167 0.294819 0.727673 O\n0.298989 0.719503 0.728526 O\n0.268034 0.277548 0.257306 O\n0.738564 0.720315 0.300184 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 3.74555662392007,
"density_atomic": 0.08132884035526682,
"volume": 147.5491344470263,
"volume_molar": 7.404680472134642,
"formula_full": "V3 Cr1 O8",
"formula_reduced": "V3CrO8",
"formula_anonymous": "AB3C8",
"energy": -103.41726108,
"energy_per_atom": -8.61810509,
"energy_above_hull": null,
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"energy_uncorrected": -90.82226108,
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"updated_at": "2021-11-28T01:36:54.900000Z",
"spacegroup": 12
}
]
}