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{
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{
"id": "mp-1190940",
"created_at": "2022-09-04T14:45:24.669483Z",
"structure_string": "Li4 C8 N12\n1.0\n5.316464 0.000000 0.000000\n0.000000 5.369642 0.000000\n0.000000 2.349470 11.710227\nLi C N\n4 8 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.413345 0.000000 0.250000 Li\n0.586655 0.000000 0.750000 Li\n0.297958 0.455659 0.609684 C\n0.297958 0.544341 0.890316 C\n0.702042 0.544341 0.390316 C\n0.702042 0.455659 0.109684 C\n0.003000 0.758973 0.116751 C\n0.003000 0.241027 0.383249 C\n0.997000 0.241027 0.883249 C\n0.997000 0.758973 0.616751 C\n0.611274 0.748948 0.375810 N\n0.611274 0.251052 0.124190 N\n0.388726 0.251052 0.624190 N\n0.388726 0.748948 0.875810 N\n0.219219 0.689192 0.589423 N\n0.219219 0.310808 0.910577 N\n0.780781 0.310808 0.410577 N\n0.780781 0.689192 0.089423 N\n0.198979 0.842985 0.137440 N\n0.198979 0.157015 0.362560 N\n0.801021 0.157015 0.862560 N\n0.801021 0.842985 0.637440 N\n",
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{
"id": "mp-775239",
"created_at": "2022-09-04T14:45:24.670185Z",
"structure_string": "Li8 Mn6 Fe2 B8 O24\n1.0\n5.241736 0.000000 0.000000\n0.077562 6.050494 0.000000\n0.258284 2.288104 16.133497\nLi Mn Fe B O\n8 6 2 8 24\ndirect\n0.596955 0.939413 0.263575 Li\n0.902815 0.310646 0.984186 Li\n0.403045 0.060587 0.736425 Li\n0.098365 0.189092 0.515723 Li\n0.402473 0.561758 0.232633 Li\n0.097185 0.689354 0.015814 Li\n0.597527 0.438242 0.767367 Li\n0.901635 0.810908 0.484277 Li\n0.919321 0.898976 0.665131 Mn\n0.080679 0.101024 0.334869 Mn\n0.917461 0.401057 0.164942 Mn\n0.580529 0.350164 0.585185 Mn\n0.419471 0.649836 0.414815 Mn\n0.082539 0.598943 0.835058 Mn\n0.413994 0.146208 0.917726 Fe\n0.586006 0.853792 0.082274 Fe\n0.078031 0.912688 0.171020 B\n0.580674 0.160462 0.422503 B\n0.418143 0.338811 0.076718 B\n0.921969 0.087312 0.828980 B\n0.581857 0.661189 0.923282 B\n0.080958 0.409351 0.673213 B\n0.919042 0.590649 0.326787 B\n0.419326 0.839538 0.577497 B\n0.337489 0.886461 0.181659 O\n0.933290 0.044813 0.219127 O\n0.464023 0.044428 0.365343 O\n0.049063 0.200214 0.885437 O\n0.535977 0.955572 0.634657 O\n0.566610 0.205826 0.029051 O\n0.066710 0.955187 0.780873 O\n0.840251 0.138506 0.436395 O\n0.158355 0.362504 0.063720 O\n0.662511 0.113539 0.818341 O\n0.430970 0.294204 0.468849 O\n0.963843 0.293869 0.616138 O\n0.536141 0.451784 0.133975 O\n0.068997 0.456970 0.280464 O\n0.841645 0.637496 0.936280 O\n0.340712 0.387365 0.687101 O\n0.659288 0.612635 0.312899 O\n0.433390 0.794174 0.970949 O\n0.931003 0.543030 0.719536 O\n0.950937 0.799786 0.114563 O\n0.463859 0.548216 0.866025 O\n0.036157 0.706131 0.383862 O\n0.569030 0.705796 0.531151 O\n0.159749 0.861494 0.563605 O\n",
"nsites": 48,
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"elements": [
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"Fe",
"B",
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1392414140485987,
"density_atomic": 0.09380948379719026,
"volume": 511.6753451471148,
"volume_molar": 6.419543649786475,
"formula_full": "Li8 Mn6 Fe2 B8 O24",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -377.53682601,
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"spacegroup": 2
},
{
"id": "mp-767149",
"created_at": "2022-09-04T14:45:24.671103Z",
"structure_string": "Li4 Fe2 Si6 O16\n1.0\n6.927639 0.000093 -0.024910\n0.000123 10.042012 -0.000014\n-0.071286 -0.000020 5.095482\nLi Fe Si O\n4 2 6 16\ndirect\n0.999274 0.135968 0.191040 Li\n0.500676 0.635996 0.308925 Li\n0.510597 0.344984 0.659061 Li\n0.989481 0.844986 0.840931 Li\n0.502670 0.168423 0.158974 Fe\n0.997159 0.668361 0.341084 Fe\n0.974653 0.333040 0.727411 Si\n0.276361 0.911237 0.259708 Si\n0.223626 0.411276 0.240295 Si\n0.525403 0.833047 0.772586 Si\n0.778855 0.595077 0.846120 Si\n0.721166 0.095076 0.653851 Si\n0.067031 0.847876 0.199776 O\n0.052802 0.339698 0.426504 O\n0.353134 0.872136 0.564276 O\n0.240573 0.568687 0.286788 O\n0.146900 0.372155 0.935712 O\n0.259365 0.068644 0.213202 O\n0.447229 0.839680 0.073497 O\n0.432950 0.347919 0.300278 O\n0.587576 0.676575 0.703295 O\n0.531124 0.165261 0.765661 O\n0.720227 0.932011 0.746677 O\n0.749693 0.609007 0.157223 O\n0.779812 0.432010 0.753312 O\n0.750267 0.109036 0.342740 O\n0.968928 0.665261 0.734407 O\n0.912467 0.176573 0.796666 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 2.6419584822148376,
"density_atomic": 0.07899300271425015,
"volume": 354.4617755738112,
"volume_molar": 7.623638237660789,
"formula_full": "Li4 Fe2 Si6 O16",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -214.41562867,
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"updated_at": "2021-11-28T01:36:56.997000Z",
"spacegroup": 4
},
{
"id": "mp-1026347",
"created_at": "2022-09-04T14:45:24.675981Z",
"structure_string": "Te2 W3 Se2 S2\n1.0\n1.674044 -2.899529 0.000000\n1.674044 2.899529 0.000000\n0.000000 0.000000 31.017863\nTe W Se S\n2 3 2 2\ndirect\n0.333333 0.666667 0.516921 Te\n0.333333 0.666667 0.639696 Te\n0.000000 0.000000 0.115653 W\n0.000000 0.000000 0.578345 W\n0.333333 0.666667 0.346982 W\n0.333333 0.666667 0.061760 Se\n0.333333 0.666667 0.169535 Se\n0.000000 0.000000 0.396013 S\n0.000000 0.000000 0.297935 S\n",
"nsites": 9,
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"elements": [
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"S"
],
"chemical_system": "S-Se-Te-W",
"density": 5.67324049558452,
"density_atomic": 0.02988865106621885,
"volume": 301.11763759630156,
"volume_molar": 20.148586654706627,
"formula_full": "Te2 W3 Se2 S2",
"formula_reduced": "Te2W3(SeS)2",
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"energy": -67.08426847,
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"spacegroup": 156
},
{
"id": "mp-1106170",
"created_at": "2022-09-04T14:45:24.679886Z",
"structure_string": "Gd12 Pt4\n1.0\n6.537278 0.000000 0.000000\n0.000000 7.180227 0.000000\n0.000000 0.000000 9.764928\nGd Pt\n12 4\ndirect\n0.324963 0.679560 0.060108 Gd\n0.175037 0.179560 0.439892 Gd\n0.675037 0.320440 0.560108 Gd\n0.824963 0.820440 0.939892 Gd\n0.675037 0.320440 0.939892 Gd\n0.824963 0.820440 0.560108 Gd\n0.324963 0.679560 0.439892 Gd\n0.175037 0.179560 0.060108 Gd\n0.864818 0.530149 0.250000 Gd\n0.635182 0.030149 0.250000 Gd\n0.135182 0.469851 0.750000 Gd\n0.364818 0.969851 0.750000 Gd\n0.054910 0.887643 0.250000 Pt\n0.445090 0.387643 0.250000 Pt\n0.945090 0.112357 0.750000 Pt\n0.554910 0.612357 0.750000 Pt\n",
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"elements": [
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],
"chemical_system": "Gd-Pt",
"density": 9.66323742264326,
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"volume": 458.3573225024849,
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"formula_full": "Gd12 Pt4",
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{
"id": "mp-1029281",
"created_at": "2022-09-04T14:45:24.681345Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.748269 -3.028091 0.000000\n1.748269 3.028091 0.000000\n0.000000 0.000000 39.635050\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.704064 Te\n0.333333 0.666667 0.047683 Te\n0.333333 0.666667 0.423416 Te\n0.333333 0.666667 0.140172 Te\n0.333333 0.666667 0.515895 Te\n0.000000 0.000000 0.611008 Te\n0.000000 0.000000 0.093921 Mo\n0.000000 0.000000 0.469644 Mo\n0.333333 0.666667 0.281797 W\n0.333333 0.666667 0.657552 W\n0.000000 0.000000 0.322761 Se\n0.000000 0.000000 0.240835 Se\n",
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"elements": [
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"formula_anonymous": "ABCD3",
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{
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"structure_string": "Bi4 F12\n1.0\n5.010450 0.000000 0.000000\n0.000000 6.547458 0.000000\n0.000000 0.000000 7.103679\nBi F\n4 12\ndirect\n0.970163 0.634710 0.750000 Bi\n0.470163 0.865290 0.250000 Bi\n0.529837 0.134710 0.750000 Bi\n0.029837 0.365290 0.250000 Bi\n0.351552 0.160718 0.439655 F\n0.851552 0.339282 0.560345 F\n0.148448 0.660718 0.060345 F\n0.648448 0.839282 0.939655 F\n0.637008 0.540540 0.250000 F\n0.137008 0.959460 0.750000 F\n0.862992 0.040540 0.250000 F\n0.362992 0.459460 0.750000 F\n0.351552 0.160718 0.060345 F\n0.851552 0.339282 0.939655 F\n0.148448 0.660718 0.439655 F\n0.648448 0.839282 0.560345 F\n",
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{
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"spacegroup": 225
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{
"id": "mp-1217475",
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"structure_string": "Tb2 Th2 Re8\n1.0\n2.713918 -4.700643 0.000000\n2.713918 4.700643 0.000000\n0.000000 0.000000 9.163481\nTb Th Re\n2 2 8\ndirect\n0.666667 0.333333 0.438149 Tb\n0.333333 0.666667 0.561851 Tb\n0.333333 0.666667 0.939079 Th\n0.666667 0.333333 0.060921 Th\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.659806 0.829903 0.257519 Re\n0.170097 0.829903 0.257519 Re\n0.170097 0.340194 0.257519 Re\n0.340194 0.170097 0.742481 Re\n0.829903 0.170097 0.742481 Re\n0.829903 0.659806 0.742481 Re\n",
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{
"id": "mp-1208855",
"created_at": "2022-09-04T14:45:24.699393Z",
"structure_string": "Sr2 H1 Cl2\n1.0\n5.761242 0.000000 0.000000\n0.000000 5.761242 0.000000\n0.000000 0.000000 13.734000\nSr H Cl\n2 1 2\ndirect\n0.500000 0.500000 0.166466 Sr\n0.500000 0.500000 0.833534 Sr\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.648023 Cl\n0.500000 0.500000 0.351977 Cl\n",
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{
"id": "mp-758063",
"created_at": "2022-09-04T14:45:24.704316Z",
"structure_string": "Li4 Ti4 P8 O28\n1.0\n10.367715 0.000000 0.000000\n0.000000 7.073548 0.000000\n0.000000 3.152384 7.425540\nLi Ti P O\n4 4 8 28\ndirect\n0.834839 0.638445 0.925031 Li\n0.665161 0.638445 0.425031 Li\n0.334839 0.361555 0.574969 Li\n0.165161 0.361555 0.074969 Li\n0.391711 0.727785 0.747962 Ti\n0.108289 0.727785 0.247962 Ti\n0.891711 0.272215 0.752038 Ti\n0.608289 0.272215 0.252038 Ti\n0.151713 0.978256 0.791560 P\n0.348287 0.978256 0.291560 P\n0.092129 0.635605 0.695597 P\n0.407871 0.635605 0.195597 P\n0.592129 0.364395 0.804403 P\n0.907871 0.364395 0.304403 P\n0.651713 0.021744 0.708440 P\n0.848287 0.021744 0.208440 P\n0.293022 0.011503 0.730594 O\n0.134118 0.826625 0.987717 O\n0.580043 0.821853 0.746989 O\n0.079269 0.872648 0.669880 O\n0.206978 0.011503 0.230594 O\n0.365882 0.826625 0.487717 O\n0.395553 0.632700 0.008946 O\n0.919957 0.821853 0.246989 O\n0.420731 0.872648 0.169880 O\n0.213170 0.546929 0.809709 O\n0.104447 0.632700 0.508946 O\n0.466885 0.466841 0.710435 O\n0.966885 0.533159 0.789565 O\n0.286830 0.546929 0.309709 O\n0.713170 0.453071 0.690291 O\n0.033115 0.466841 0.210435 O\n0.533115 0.533159 0.289565 O\n0.895553 0.367300 0.491054 O\n0.786830 0.453071 0.190291 O\n0.579269 0.127352 0.830120 O\n0.080043 0.178147 0.753011 O\n0.604447 0.367300 0.991054 O\n0.634118 0.173375 0.512283 O\n0.793022 0.988497 0.769406 O\n0.920731 0.127352 0.330120 O\n0.419957 0.178147 0.253011 O\n0.865882 0.173375 0.012283 O\n0.706978 0.988497 0.269406 O\n",
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"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.7901291606367193,
"density_atomic": 0.0807986825235413,
"volume": 544.563334769478,
"volume_molar": 7.45326603344727,
"formula_full": "Li4 Ti4 P8 O28",
"formula_reduced": "LiTiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.15397218,
"energy_per_atom": -7.844408458636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.91797218,
"band_gap": 0.2824,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.019544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.942000Z",
"spacegroup": 14
},
{
"id": "mp-1224703",
"created_at": "2022-09-04T14:45:31.301529Z",
"structure_string": "Fe2 As1 S3\n1.0\n0.000000 0.000000 3.320087\n4.673408 -0.097481 0.000000\n-0.119118 5.565663 0.000000\nFe As S\n2 1 3\ndirect\n0.500000 0.491883 0.507248 Fe\n0.000000 0.010633 0.992397 Fe\n0.500000 0.695835 0.134967 As\n0.500000 0.304225 0.866693 S\n0.000000 0.208915 0.368263 S\n0.000000 0.788508 0.630431 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Fe",
"As",
"S"
],
"chemical_system": "As-Fe-S",
"density": 5.440420799705133,
"density_atomic": 0.06950965046949739,
"volume": 86.31894937571228,
"volume_molar": 8.663747723264226,
"formula_full": "Fe2 As1 S3",
"formula_reduced": "Fe2AsS3",
"formula_anonymous": "AB2C3",
"energy": -38.06194998,
"energy_per_atom": -6.34365833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.55294998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.915381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.827000Z",
"spacegroup": 6
}
]
}