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{
"id": "mp-1074938",
"created_at": "2022-09-04T14:44:25.187667Z",
"structure_string": "Mg14 Si8\n1.0\n4.260783 0.000000 0.000000\n-0.027350 7.037565 0.000000\n-1.840048 -1.422999 15.147387\nMg Si\n14 8\ndirect\n0.591001 0.883876 0.118950 Mg\n0.230197 0.646178 0.391506 Mg\n0.795664 0.581892 0.535783 Mg\n0.713243 0.289174 0.333407 Mg\n0.589461 0.337393 0.133908 Mg\n0.893040 0.754545 0.733148 Mg\n0.842270 0.275549 0.673016 Mg\n0.758746 0.959259 0.447267 Mg\n0.054157 0.596461 0.037617 Mg\n0.036555 0.077695 0.011709 Mg\n0.507625 0.343421 0.930703 Mg\n0.494471 0.766635 0.897770 Mg\n0.281201 0.279839 0.501970 Mg\n0.334544 0.903586 0.597412 Mg\n0.967996 0.161760 0.841293 Si\n0.121781 0.109005 0.196656 Si\n0.664487 0.631463 0.265593 Si\n0.338714 0.536509 0.647012 Si\n0.981821 0.513336 0.858856 Si\n0.138915 0.765382 0.218382 Si\n0.219115 0.045745 0.350775 Si\n0.441420 0.037706 0.773649 Si\n",
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{
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"structure_string": "Sc8 Sn4 Au8\n1.0\n7.684382 0.000000 0.000000\n0.000000 7.684382 0.000000\n0.000000 0.000000 7.066548\nSc Sn Au\n8 4 8\ndirect\n0.150961 0.150961 0.000000 Sc\n0.849039 0.849039 0.000000 Sc\n0.650961 0.349039 0.500000 Sc\n0.349039 0.650961 0.500000 Sc\n0.683875 0.316125 0.000000 Sc\n0.316125 0.683875 0.000000 Sc\n0.816125 0.816125 0.500000 Sc\n0.183875 0.183875 0.500000 Sc\n0.500000 0.000000 0.250000 Sn\n0.500000 0.000000 0.750000 Sn\n0.000000 0.500000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.370217 0.370217 0.215928 Au\n0.629783 0.629783 0.784072 Au\n0.629783 0.629783 0.215928 Au\n0.870217 0.129783 0.715928 Au\n0.870217 0.129783 0.284072 Au\n0.370217 0.370217 0.784072 Au\n0.129783 0.870217 0.284072 Au\n0.129783 0.870217 0.715928 Au\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Au-Sc-Sn",
"density": 9.591367920155035,
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"volume": 417.2777282673586,
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"formula_full": "Sc8 Sn4 Au8",
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"formula_anonymous": "AB2C2",
"energy": -108.23896681,
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"updated_at": "2021-11-28T01:36:35.499000Z",
"spacegroup": 136
},
{
"id": "mp-2819",
"created_at": "2022-09-04T14:44:25.201441Z",
"structure_string": "In1 Te1\n1.0\n3.882356 0.000000 0.000000\n0.000000 3.882356 0.000000\n0.000000 0.000000 3.882356\nIn Te\n1 1\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Te\n",
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"chemical_system": "In-Te",
"density": 6.8790409118863325,
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"volume": 58.517541122844584,
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"formula_full": "In1 Te1",
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"updated_at": "2021-11-28T01:36:35.646000Z",
"spacegroup": 221
},
{
"id": "mp-1095951",
"created_at": "2022-09-04T14:44:25.202673Z",
"structure_string": "Ba1 In1 Hg2\n1.0\n-6.260210 6.853610 9.740363\n6.260210 -6.853610 9.740363\n6.260210 6.853610 -9.740363\nBa In Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 In\n0.000000 0.230336 0.230336 Hg\n0.000000 0.769664 0.769664 Hg\n",
"nsites": 4,
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"elements": [
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"In",
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"chemical_system": "Ba-Hg-In",
"density": 0.6489854369384127,
"density_atomic": 0.0023928560234393868,
"volume": 1671.642573066546,
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"formula_full": "Ba1 In1 Hg2",
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"energy": -2.23820013,
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"updated_at": "2021-11-28T01:36:35.621000Z",
"spacegroup": 71
},
{
"id": "mp-1025301",
"created_at": "2022-09-04T14:44:25.326002Z",
"structure_string": "Ga1 P1 Pd5\n1.0\n3.935108 0.000000 0.000000\n0.000000 3.935108 0.000000\n0.000000 0.000000 6.876488\nGa P Pd\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 P\n0.000000 0.500000 0.291697 Pd\n0.000000 0.500000 0.708303 Pd\n0.500000 0.000000 0.291697 Pd\n0.500000 0.000000 0.708303 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 7,
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"elements": [
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"P",
"Pd"
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"chemical_system": "Ga-P-Pd",
"density": 9.868095502204554,
"density_atomic": 0.06573823479449917,
"volume": 106.48293222174784,
"volume_molar": 9.160788662527215,
"formula_full": "Ga1 P1 Pd5",
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"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:36:36.591000Z",
"spacegroup": 123
},
{
"id": "mp-1193583",
"created_at": "2022-09-04T14:44:25.210008Z",
"structure_string": "Ba4 Ho8 S16\n1.0\n4.039319 0.000000 0.000000\n0.000000 12.282854 0.000000\n0.000000 0.000000 14.525753\nBa Ho S\n4 8 16\ndirect\n0.250000 0.756273 0.339369 Ba\n0.250000 0.256273 0.160631 Ba\n0.750000 0.243727 0.660631 Ba\n0.750000 0.743727 0.839369 Ba\n0.250000 0.431447 0.391301 Ho\n0.250000 0.931447 0.108699 Ho\n0.750000 0.568553 0.608699 Ho\n0.750000 0.068553 0.891301 Ho\n0.250000 0.422250 0.898041 Ho\n0.250000 0.922250 0.601959 Ho\n0.750000 0.577750 0.101959 Ho\n0.750000 0.077750 0.398041 Ho\n0.250000 0.208108 0.837218 S\n0.250000 0.708108 0.662782 S\n0.750000 0.791892 0.162782 S\n0.750000 0.291892 0.337218 S\n0.250000 0.123901 0.522332 S\n0.250000 0.623901 0.977668 S\n0.750000 0.876099 0.477668 S\n0.750000 0.376099 0.022332 S\n0.250000 0.021593 0.282847 S\n0.250000 0.521593 0.217153 S\n0.750000 0.978407 0.717153 S\n0.750000 0.478407 0.782847 S\n0.250000 0.420531 0.576295 S\n0.250000 0.920531 0.923705 S\n0.750000 0.579469 0.423705 S\n0.750000 0.079469 0.076295 S\n",
"nsites": 28,
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"elements": [
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"Ho",
"S"
],
"chemical_system": "Ba-Ho-S",
"density": 5.487904814139871,
"density_atomic": 0.03885187066281271,
"volume": 720.6860190338366,
"volume_molar": 15.50025946566358,
"formula_full": "Ba4 Ho8 S16",
"formula_reduced": "Ba(HoS2)2",
"formula_anonymous": "AB2C4",
"energy": -178.41959909,
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"updated_at": "2021-11-28T01:36:38.415000Z",
"spacegroup": 62
},
{
"id": "mp-1110743",
"created_at": "2022-09-04T14:44:25.215130Z",
"structure_string": "Rb2 Na1 Bi1 Br6\n1.0\n0.000000 5.778543 5.778543\n5.778543 0.000000 5.778543\n5.778543 5.778543 0.000000\nRb Na Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.752171 0.247829 0.247829 Br\n0.247829 0.247829 0.752171 Br\n0.247829 0.752171 0.752171 Br\n0.247829 0.752171 0.247829 Br\n0.752171 0.247829 0.752171 Br\n0.752171 0.752171 0.247829 Br\n",
"nsites": 10,
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"elements": [
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"Bi",
"Br"
],
"chemical_system": "Bi-Br-Na-Rb",
"density": 3.7966012471250052,
"density_atomic": 0.025912836587545684,
"volume": 385.9091213814174,
"volume_molar": 23.23999049526821,
"formula_full": "Rb2 Na1 Bi1 Br6",
"formula_reduced": "Rb2NaBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.48288062,
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"updated_at": "2021-11-28T01:36:35.104000Z",
"spacegroup": 225
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{
"id": "mp-1040941",
"created_at": "2022-09-04T14:44:25.217523Z",
"structure_string": "Ca4 Fe8 P8 O36\n1.0\n6.477240 0.000000 0.000000\n0.000000 7.495944 0.000000\n0.000000 0.000000 14.397376\nCa Fe P O\n4 8 8 36\ndirect\n0.250000 0.892938 0.778454 Ca\n0.250000 0.607062 0.278454 Ca\n0.750000 0.392938 0.721546 Ca\n0.750000 0.107062 0.221546 Ca\n0.250000 0.351098 0.880871 Fe\n0.750000 0.648902 0.119129 Fe\n0.750000 0.851098 0.619129 Fe\n0.250000 0.148902 0.380871 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.750000 0.362102 0.933572 P\n0.250000 0.637898 0.066428 P\n0.250000 0.862102 0.566428 P\n0.750000 0.137898 0.433572 P\n0.250000 0.389332 0.691552 P\n0.250000 0.110668 0.191552 P\n0.750000 0.889332 0.808448 P\n0.750000 0.610668 0.308448 P\n0.552798 0.604180 0.368862 O\n0.052798 0.395820 0.631138 O\n0.447202 0.104180 0.131138 O\n0.947202 0.895820 0.868862 O\n0.447202 0.395820 0.631138 O\n0.947202 0.604180 0.368862 O\n0.552798 0.895820 0.868862 O\n0.052798 0.104180 0.131138 O\n0.750000 0.326640 0.481067 O\n0.250000 0.673360 0.518933 O\n0.250000 0.826640 0.018933 O\n0.750000 0.173360 0.981067 O\n0.250000 0.123713 0.945491 O\n0.750000 0.876287 0.054509 O\n0.750000 0.623713 0.554509 O\n0.250000 0.376287 0.445491 O\n0.250000 0.215838 0.751199 O\n0.750000 0.784162 0.248801 O\n0.750000 0.715838 0.748801 O\n0.250000 0.284162 0.251199 O\n0.937865 0.128179 0.366764 O\n0.437865 0.871821 0.633236 O\n0.062135 0.628179 0.133236 O\n0.562135 0.371821 0.866764 O\n0.062135 0.871821 0.633236 O\n0.562135 0.128179 0.366764 O\n0.937865 0.371821 0.866764 O\n0.437865 0.628179 0.133236 O\n0.250000 0.497310 0.991443 O\n0.750000 0.041290 0.733971 O\n0.750000 0.458710 0.233971 O\n0.250000 0.541290 0.766029 O\n0.250000 0.002690 0.491443 O\n0.750000 0.997310 0.508557 O\n0.750000 0.502690 0.008557 O\n0.250000 0.958710 0.266029 O\n",
"nsites": 56,
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"elements": [
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"formula_full": "Ca4 Fe8 P8 O36",
"formula_reduced": "CaFe2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -441.74627591,
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"spacegroup": 62
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{
"id": "mp-772581",
"created_at": "2022-09-04T14:44:25.222035Z",
"structure_string": "Li2 Cr12 O22\n1.0\n2.910571 -5.041256 0.000000\n2.910571 5.041256 0.000000\n0.000000 0.000000 12.937407\nLi Cr O\n2 12 22\ndirect\n0.333333 0.666667 0.259354 Li\n0.666667 0.333333 0.759354 Li\n0.998901 0.499451 0.999350 Cr\n0.333333 0.666667 0.749371 Cr\n0.000000 0.000000 0.144823 Cr\n0.000000 0.000000 0.353881 Cr\n0.000000 0.000000 0.644823 Cr\n0.000000 0.000000 0.853881 Cr\n0.500549 0.001099 0.999350 Cr\n0.500549 0.499451 0.999350 Cr\n0.499451 0.500549 0.499350 Cr\n0.666667 0.333333 0.249371 Cr\n0.499451 0.998901 0.499350 Cr\n0.001099 0.500549 0.499350 Cr\n0.152360 0.847640 0.749223 O\n0.174719 0.825281 0.420211 O\n0.174090 0.825910 0.077726 O\n0.333333 0.666667 0.586852 O\n0.333333 0.666667 0.912023 O\n0.174719 0.349437 0.420211 O\n0.152360 0.304721 0.749223 O\n0.174090 0.348181 0.077726 O\n0.304721 0.152360 0.249223 O\n0.651819 0.825910 0.077726 O\n0.650563 0.825281 0.420211 O\n0.349437 0.174719 0.920211 O\n0.348181 0.174090 0.577726 O\n0.695279 0.847640 0.749223 O\n0.825281 0.650563 0.920211 O\n0.666667 0.333333 0.086852 O\n0.666667 0.333333 0.412023 O\n0.847640 0.695279 0.249223 O\n0.825910 0.651819 0.577726 O\n0.825910 0.174090 0.577726 O\n0.825281 0.174719 0.920211 O\n0.847640 0.152360 0.249223 O\n",
"nsites": 36,
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"density": 4.329243498749664,
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"volume": 379.6594255912948,
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"formula_full": "Li2 Cr12 O22",
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{
"id": "mp-1187902",
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"structure_string": "Yb4 Mg2\n1.0\n1.949208 6.831976 0.000000\n-1.949208 6.831976 0.000000\n0.000000 2.308672 7.751293\nYb Mg\n4 2\ndirect\n0.023048 0.023048 0.760658 Yb\n0.319228 0.319228 0.631636 Yb\n0.680772 0.680772 0.368364 Yb\n0.976952 0.976952 0.239342 Yb\n0.333030 0.333030 0.043513 Mg\n0.666970 0.666970 0.956487 Mg\n",
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{
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"created_at": "2022-09-04T14:44:25.232805Z",
"structure_string": "K4 La4 Dy4 Bi4 O24\n1.0\n8.594613 0.000000 0.000000\n0.000000 8.449075 0.000000\n0.000000 0.000000 8.599818\nK La Dy Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.000000 -0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 La\n-0.000000 0.500000 -0.000000 La\n0.000000 0.000000 -0.000000 La\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Dy\n0.750000 0.750000 0.250000 Dy\n0.750000 0.250000 0.750000 Dy\n0.250000 0.750000 0.750000 Dy\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993563 0.209420 0.259459 O\n0.006437 0.790580 0.259459 O\n0.006437 0.209420 0.740541 O\n0.993563 0.790580 0.740541 O\n0.274764 0.993823 0.211898 O\n0.274764 0.006177 0.788102 O\n0.725236 0.006177 0.211898 O\n0.725236 0.993823 0.788102 O\n0.191535 0.282186 0.994703 O\n0.808465 0.282186 0.005297 O\n0.191535 0.717814 0.005297 O\n0.808465 0.717814 0.994703 O\n0.506437 0.290580 0.240541 O\n0.493563 0.709420 0.240541 O\n0.493563 0.290580 0.759459 O\n0.506437 0.709420 0.759459 O\n0.225236 0.506177 0.288102 O\n0.225236 0.493823 0.711898 O\n0.774764 0.493823 0.288102 O\n0.774764 0.506177 0.711898 O\n0.308465 0.217814 0.505297 O\n0.691535 0.217814 0.494703 O\n0.308465 0.782186 0.494703 O\n0.691535 0.782186 0.505297 O\n",
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"elements": [
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],
"chemical_system": "Bi-Dy-K-La-O",
"density": 6.86542632832961,
"density_atomic": 0.06405237533470401,
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"formula_full": "K4 La4 Dy4 Bi4 O24",
"formula_reduced": "KLaDyBiO6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.19195764,
"band_gap": 1.7130999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.637000Z",
"spacegroup": 48
},
{
"id": "mp-1217282",
"created_at": "2022-09-04T14:44:25.234186Z",
"structure_string": "Th4 Ag1 Pd1\n1.0\n-3.727311 3.727311 2.980802\n3.727311 -3.727311 2.980802\n3.727311 3.727311 -2.980802\nTh Ag Pd\n4 1 1\ndirect\n0.409380 0.909380 0.818761 Th\n0.090620 0.590620 0.181239 Th\n0.590620 0.409380 0.500000 Th\n0.909380 0.090620 0.500000 Th\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ag-Pd-Th",
"density": 11.45244679948245,
"density_atomic": 0.03622153643128849,
"volume": 165.64730795950294,
"volume_molar": 16.625856750786582,
"formula_full": "Th4 Ag1 Pd1",
"formula_reduced": "Th4AgPd",
"formula_anonymous": "ABC4",
"energy": -39.3468212,
"energy_per_atom": -6.557803533333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.3468212,
"band_gap": 0.0,
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"total_magnetization": 0.003215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.931000Z",
"spacegroup": 97
}
]
}