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{
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"results": [
{
"id": "mp-760310",
"created_at": "2022-09-04T14:45:22.217195Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.280818 0.000000 0.000000\n-0.060045 -9.033979 0.000000\n2.367378 4.426370 10.105123\nLi Fe B O\n4 8 8 24\ndirect\n0.172852 0.838703 0.657562 Li\n0.355497 0.701583 0.398782 Li\n0.604906 0.955398 0.917488 Li\n0.918455 0.563812 0.149503 Li\n0.406612 0.741166 0.134202 Fe\n0.092109 0.762653 0.876124 Fe\n0.841575 0.870219 0.387863 Fe\n0.662106 0.641822 0.622233 Fe\n0.348766 0.347319 0.369328 Fe\n0.152257 0.160027 0.639320 Fe\n0.902041 0.217769 0.132885 Fe\n0.606508 0.284744 0.879429 Fe\n0.636560 0.980118 0.626963 B\n0.881346 0.884111 0.122092 B\n0.160620 0.483454 0.626525 B\n0.412175 0.407560 0.135673 B\n0.859148 0.517355 0.371129 B\n0.614287 0.618572 0.883824 B\n0.342405 0.023070 0.381100 B\n0.091184 0.096568 0.873176 B\n0.112135 0.847316 0.076931 O\n0.441639 0.867337 0.332588 O\n0.216859 0.953301 0.860316 O\n0.501722 0.837693 0.605839 O\n0.886078 0.972291 0.597653 O\n0.790558 0.780739 0.173962 O\n0.289487 0.548891 0.143457 O\n0.064457 0.639703 0.678869 O\n0.711816 0.728858 0.839120 O\n0.617181 0.527772 0.407377 O\n0.979791 0.649207 0.367978 O\n0.389308 0.661420 0.934166 O\n0.646286 0.383276 0.096947 O\n0.364301 0.471212 0.565448 O\n0.294589 0.299696 0.171444 O\n0.972483 0.370983 0.339785 O\n0.737638 0.490261 0.886528 O\n0.204461 0.205168 0.836610 O\n0.136205 0.035415 0.442022 O\n0.448828 0.145635 0.363669 O\n0.051487 0.359644 0.642564 O\n0.746934 0.004803 0.107002 O\n0.526656 0.125464 0.669450 O\n0.859786 0.117132 0.913561 O\n",
"nsites": 44,
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"elements": [
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"B",
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],
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"volume": 482.0830709705429,
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"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
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"energy": -347.13555831,
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"updated_at": "2021-11-28T01:36:59.858000Z",
"spacegroup": 1
},
{
"id": "mp-1183218",
"created_at": "2022-09-04T14:45:22.505031Z",
"structure_string": "Al1 Ga1 Ru2\n1.0\n0.000000 3.018128 3.018128\n3.018128 0.000000 3.018128\n3.018128 3.018128 0.000000\nAl Ga Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
"Al",
"Ga",
"Ru"
],
"chemical_system": "Al-Ga-Ru",
"density": 9.025088348441669,
"density_atomic": 0.07274732565520471,
"volume": 54.98483915351766,
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"formula_full": "Al1 Ga1 Ru2",
"formula_reduced": "AlGaRu2",
"formula_anonymous": "ABC2",
"energy": -27.27427244,
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"updated_at": "2021-11-28T01:36:56.127000Z",
"spacegroup": 225
},
{
"id": "mp-661",
"created_at": "2022-09-04T14:45:38.267279Z",
"structure_string": "Al2 N2\n1.0\n1.564294 -2.709437 0.000000\n1.564294 2.709437 0.000000\n0.000000 0.000000 5.016955\nAl N\n2 2\ndirect\n0.666667 0.333333 0.499287 Al\n0.333333 0.666667 0.999287 Al\n0.666667 0.333333 0.880713 N\n0.333333 0.666667 0.380713 N\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Al-N",
"density": 3.200889713142437,
"density_atomic": 0.09405726654690266,
"volume": 42.52728307818043,
"volume_molar": 6.4026321209292165,
"formula_full": "Al2 N2",
"formula_reduced": "AlN",
"formula_anonymous": "AB",
"energy": -30.50172953,
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"band_gap": 4.0467,
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"updated_at": "2021-11-28T01:37:11.719000Z",
"spacegroup": 186
},
{
"id": "mp-756636",
"created_at": "2022-09-04T14:45:21.679466Z",
"structure_string": "Li4 Fe4 Sn2 O12\n1.0\n2.599879 -4.472738 0.000000\n2.599879 4.472738 0.000000\n0.000000 0.000000 10.123271\nLi Fe Sn O\n4 4 2 12\ndirect\n0.660464 0.160464 0.750000 Li\n0.839536 0.339536 0.250000 Li\n0.160464 0.660464 0.750000 Li\n0.339536 0.839536 0.250000 Li\n0.836443 0.163557 0.500000 Fe\n0.663557 0.336443 0.000000 Fe\n0.336443 0.663557 0.000000 Fe\n0.163557 0.836443 0.500000 Fe\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.651227 0.009208 0.105065 O\n0.348773 0.990792 0.894935 O\n0.509208 0.151227 0.394935 O\n0.848773 0.490792 0.605065 O\n0.154538 0.154538 0.599752 O\n0.345462 0.345462 0.099752 O\n0.654538 0.654538 0.900248 O\n0.990792 0.348773 0.894935 O\n0.845462 0.845462 0.400248 O\n0.151227 0.509208 0.394935 O\n0.490792 0.848773 0.605065 O\n0.009208 0.651227 0.105065 O\n",
"nsites": 22,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.799942348545304,
"density_atomic": 0.09344266729858693,
"volume": 235.4384847523792,
"volume_molar": 6.444744070454279,
"formula_full": "Li4 Fe4 Sn2 O12",
"formula_reduced": "Li2Fe2SnO6",
"formula_anonymous": "AB2C2D6",
"energy": -149.75289835,
"energy_per_atom": -6.8069499250000005,
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"updated_at": "2021-11-28T01:37:03.579000Z",
"spacegroup": 64
},
{
"id": "mp-667291",
"created_at": "2022-09-04T14:45:21.705519Z",
"structure_string": "Re4 Hg8 O20\n1.0\n8.182203 0.000000 0.000000\n-0.172973 9.191693 0.000000\n-1.858118 -3.789980 8.228585\nRe Hg O\n4 8 20\ndirect\n0.899784 0.748088 0.460953 Re\n0.725558 0.347593 0.997103 Re\n0.274442 0.652407 0.002897 Re\n0.100216 0.251912 0.539047 Re\n0.367444 0.608102 0.429506 Hg\n0.691668 0.676576 0.809345 Hg\n0.632556 0.391898 0.570494 Hg\n0.338338 0.969150 0.805007 Hg\n0.308332 0.323424 0.190655 Hg\n0.661662 0.030850 0.194993 Hg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.214302 0.114561 0.595603 O\n0.460113 0.853169 0.618569 O\n0.064920 0.683784 0.947388 O\n0.248266 0.072852 0.014582 O\n0.023181 0.165263 0.326682 O\n0.976819 0.834737 0.673318 O\n0.348171 0.757109 0.214347 O\n0.751734 0.927148 0.985418 O\n0.935080 0.316216 0.052612 O\n0.711039 0.551974 0.050721 O\n0.067800 0.702901 0.366408 O\n0.288961 0.448026 0.949279 O\n0.785698 0.885439 0.404397 O\n0.770064 0.571601 0.406332 O\n0.229936 0.428399 0.593668 O\n0.651829 0.242891 0.785653 O\n0.539887 0.146831 0.381431 O\n0.601103 0.272048 0.091962 O\n0.932200 0.297099 0.633592 O\n0.398897 0.727952 0.908038 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Re",
"Hg",
"O"
],
"chemical_system": "Hg-O-Re",
"density": 7.1629836351793905,
"density_atomic": 0.05170815689622027,
"volume": 618.8578731248322,
"volume_molar": 11.646403819974877,
"formula_full": "Re4 Hg8 O20",
"formula_reduced": "ReHg2O5",
"formula_anonymous": "AB2C5",
"energy": -199.36623959,
"energy_per_atom": -6.2301949871875,
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"updated_at": "2021-11-28T01:36:58.189000Z",
"spacegroup": 2
},
{
"id": "mp-25991",
"created_at": "2022-09-04T14:45:21.706543Z",
"structure_string": "Li4 Ni6 P8 O28\n1.0\n7.875008 0.000000 0.000000\n0.000000 7.285038 0.000000\n0.000000 3.249187 8.865623\nLi Ni P O\n4 6 8 28\ndirect\n0.416267 0.707495 0.864197 Li\n0.083733 0.707495 0.364197 Li\n0.916267 0.292505 0.635803 Li\n0.583733 0.292505 0.135803 Li\n0.000000 0.000000 0.500000 Ni\n0.374398 0.811693 0.519183 Ni\n0.500000 0.000000 0.000000 Ni\n0.125602 0.811693 0.019183 Ni\n0.874398 0.188307 0.980817 Ni\n0.625602 0.188307 0.480817 Ni\n0.205647 0.116499 0.193727 P\n0.294353 0.116499 0.693727 P\n0.950831 0.404156 0.216841 P\n0.450831 0.595844 0.283159 P\n0.549169 0.404156 0.716841 P\n0.049169 0.595844 0.783159 P\n0.794353 0.883501 0.806273 P\n0.705647 0.883501 0.306273 P\n0.705189 0.011903 0.137105 O\n0.078513 0.033677 0.107343 O\n0.377725 0.150866 0.117987 O\n0.794811 0.011903 0.637105 O\n0.421487 0.033677 0.607343 O\n0.136374 0.322695 0.191461 O\n0.294811 0.988097 0.862895 O\n0.921487 0.966323 0.892657 O\n0.622275 0.849134 0.882013 O\n0.205189 0.988097 0.362895 O\n0.578513 0.966323 0.392657 O\n0.863626 0.677305 0.808539 O\n0.168330 0.621417 0.902862 O\n0.877725 0.849134 0.382013 O\n0.110281 0.721076 0.622286 O\n0.506072 0.615211 0.700091 O\n0.636374 0.677305 0.308539 O\n0.331670 0.621417 0.402862 O\n0.389719 0.721076 0.122286 O\n0.006072 0.384789 0.799909 O\n0.993928 0.615211 0.200091 O\n0.610281 0.278924 0.877714 O\n0.668330 0.378583 0.597138 O\n0.363626 0.322695 0.691461 O\n0.493928 0.384789 0.299909 O\n0.889719 0.278924 0.377714 O\n0.122275 0.150866 0.617987 O\n0.831670 0.378583 0.097138 O\n",
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"formula_full": "Li4 Ni6 P8 O28",
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{
"id": "mp-1184606",
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"structure_string": "H2 Pt6\n1.0\n2.760716 -4.781701 0.000000\n2.760716 4.781701 0.000000\n0.000000 0.000000 4.218967\nH Pt\n2 6\ndirect\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.171520 0.343039 0.250000 Pt\n0.656961 0.828480 0.250000 Pt\n0.171520 0.828480 0.250000 Pt\n0.828480 0.656961 0.750000 Pt\n0.343039 0.171520 0.750000 Pt\n0.828480 0.171520 0.750000 Pt\n",
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],
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"formula_full": "H2 Pt6",
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{
"id": "mp-1216716",
"created_at": "2022-09-04T14:45:21.788888Z",
"structure_string": "U2 Al3 Ga1\n1.0\n4.729192 -2.729501 0.000000\n4.729192 2.729501 0.000000\n3.153834 0.000000 4.457440\nU Al Ga\n2 3 1\ndirect\n0.124130 0.124130 0.124130 U\n0.875870 0.875870 0.875870 U\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 6,
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],
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{
"id": "mp-1176153",
"created_at": "2022-09-04T14:45:21.791415Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.025233 0.000000 0.000000\n0.498834 9.897607 0.000000\n1.324901 2.846237 9.718753\nLi Mn Co O\n9 2 5 16\ndirect\n0.940368 0.684614 0.122633 Li\n0.440839 0.189409 0.125990 Li\n0.307589 0.562469 0.377620 Li\n0.810173 0.062951 0.376265 Li\n0.685253 0.442868 0.626336 Li\n0.183439 0.936454 0.623356 Li\n0.067437 0.314314 0.875907 Li\n0.564879 0.805638 0.872665 Li\n0.124553 0.623834 0.750927 Li\n0.004118 0.000519 0.996923 Mn\n0.369845 0.873781 0.253565 Mn\n0.505226 0.506227 0.990697 Co\n0.874475 0.375586 0.248267 Co\n0.735398 0.742514 0.512507 Co\n0.245843 0.250892 0.500399 Co\n0.634209 0.125684 0.747098 Co\n0.433011 0.848764 0.068674 O\n0.934979 0.352712 0.067953 O\n0.808381 0.725339 0.326268 O\n0.348312 0.225420 0.318440 O\n0.190485 0.605383 0.559436 O\n0.734608 0.104969 0.567756 O\n0.582205 0.468384 0.832998 O\n0.055738 0.976897 0.812965 O\n0.401089 0.522675 0.175534 O\n0.940718 0.026208 0.182138 O\n0.776910 0.401286 0.429056 O\n0.307633 0.896321 0.436090 O\n0.208020 0.275054 0.681914 O\n0.668103 0.780411 0.669652 O\n0.565257 0.149161 0.927991 O\n0.050906 0.643264 0.941978 O\n",
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],
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"volume": 291.0044159439845,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1018175",
"created_at": "2022-09-04T14:45:21.796797Z",
"structure_string": "Th2 Au2\n1.0\n1.894299 -6.011189 0.000000\n1.894299 6.011189 0.000000\n0.000000 0.000000 4.607182\nTh Au\n2 2\ndirect\n0.848832 0.151168 0.750000 Th\n0.151168 0.848832 0.250000 Th\n0.575324 0.424676 0.750000 Au\n0.424676 0.575324 0.250000 Au\n",
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"formula_full": "Th2 Au2",
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{
"id": "mp-1111346",
"created_at": "2022-09-04T14:45:21.836008Z",
"structure_string": "Na1 Li2 Ir1 F6\n1.0\n0.000000 4.169646 4.169646\n4.169646 0.000000 4.169646\n4.169646 4.169646 0.000000\nNa Li Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ir\n0.241742 0.241742 0.758258 F\n0.241742 0.758258 0.758258 F\n0.758258 0.758258 0.241742 F\n0.241742 0.758258 0.241742 F\n0.758258 0.241742 0.758258 F\n0.758258 0.241742 0.241742 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ir",
"F"
],
"chemical_system": "F-Ir-Li-Na",
"density": 3.929306622451228,
"density_atomic": 0.06897194109213152,
"volume": 144.9864951117176,
"volume_molar": 8.731290818618154,
"formula_full": "Na1 Li2 Ir1 F6",
"formula_reduced": "NaLi2IrF6",
"formula_anonymous": "ABC2D6",
"energy": -48.17011824,
"energy_per_atom": -4.817011824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.39811824,
"band_gap": 1.8335,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.799000Z",
"spacegroup": 225
},
{
"id": "mp-1185404",
"created_at": "2022-09-04T14:45:22.104234Z",
"structure_string": "Li1 Pr1 O3\n1.0\n3.790912 0.000000 0.000000\n0.000000 3.790912 0.000000\n0.000000 0.000000 3.790912\nLi Pr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Pr",
"O"
],
"chemical_system": "Li-O-Pr",
"density": 5.969453574381734,
"density_atomic": 0.09177806458882311,
"volume": 54.47924863528783,
"volume_molar": 6.561634075614825,
"formula_full": "Li1 Pr1 O3",
"formula_reduced": "LiPrO3",
"formula_anonymous": "ABC3",
"energy": -33.03513954,
"energy_per_atom": -6.607027908000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.97413954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9971092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.338000Z",
"spacegroup": 221
}
]
}