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{
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"structure_string": "K2 Mn2 Se4 O16\n1.0\n-3.037439 4.703167 0.214666\n-0.022833 0.005925 8.149684\n6.814019 4.731023 0.991364\nK Mn Se O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.005948 0.203309 0.623901 Se\n0.505948 0.203309 0.123901 Se\n0.994052 0.796691 0.376099 Se\n0.494052 0.796691 0.876099 Se\n0.266217 0.186493 0.511449 O\n0.766217 0.186493 0.011449 O\n0.733783 0.813507 0.488551 O\n0.233783 0.813507 0.988551 O\n0.998336 0.964046 0.235397 O\n0.498336 0.964046 0.735397 O\n0.001664 0.035954 0.764603 O\n0.501664 0.035954 0.264603 O\n0.003901 0.385199 0.689927 O\n0.503901 0.385199 0.189927 O\n0.996099 0.614801 0.310073 O\n0.496099 0.614801 0.810073 O\n0.779411 0.188489 0.503418 O\n0.279411 0.188489 0.003418 O\n0.220589 0.811511 0.496582 O\n0.720589 0.811511 0.996582 O\n",
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{
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"structure_string": "Li8 Co4 O4 F12\n1.0\n5.894588 -0.000084 0.000042\n-0.000084 5.894583 0.000063\n0.000020 -0.000055 8.588971\nLi Co O F\n8 4 4 12\ndirect\n0.241696 0.257114 0.375063 Li\n0.257111 0.758309 0.125056 Li\n0.742889 0.241690 0.625056 Li\n0.758300 0.742894 0.875064 Li\n0.258910 0.499552 0.750520 Li\n0.500446 0.258909 0.000524 Li\n0.499556 0.741090 0.500527 Li\n0.741089 0.500451 0.250521 Li\n0.240373 0.983231 0.761296 Co\n0.759622 0.016771 0.261295 Co\n0.016768 0.240380 0.011296 Co\n0.983234 0.759616 0.511297 Co\n0.028006 0.772727 0.732190 O\n0.227264 0.028012 0.982188 O\n0.772738 0.971982 0.482187 O\n0.971990 0.227273 0.232187 O\n0.010508 0.258131 0.760241 F\n0.258135 0.989484 0.510241 F\n0.741855 0.010519 0.010241 F\n0.989490 0.741868 0.260237 F\n0.248171 0.491587 0.995589 F\n0.491583 0.751842 0.745592 F\n0.508419 0.248167 0.245594 F\n0.751839 0.508408 0.495590 F\n0.233052 0.530116 0.500106 F\n0.469873 0.233051 0.750101 F\n0.530129 0.766948 0.250107 F\n0.766957 0.469882 0.000099 F\n",
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"formula_full": "Li8 Co4 O4 F12",
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"spacegroup": 76
},
{
"id": "mp-4104",
"created_at": "2022-09-04T14:46:23.293473Z",
"structure_string": "Ho2 P2 O8\n1.0\n-3.468558 3.468558 3.019796\n3.468558 -3.468558 3.019796\n3.468558 3.468558 -3.019796\nHo P O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.839049 0.664229 0.825179 O\n0.263870 0.589049 0.674821 O\n0.914229 0.589049 0.325179 O\n0.839049 0.013870 0.174821 O\n0.986130 0.160951 0.825179 O\n0.410951 0.085771 0.674821 O\n0.410951 0.736130 0.325179 O\n0.335771 0.160951 0.174821 O\n",
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"formula_full": "Ho2 P2 O8",
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{
"id": "mp-1520661",
"created_at": "2022-09-04T14:46:17.208216Z",
"structure_string": "Sr4 Ca4 Tb4 Bi4 O24\n1.0\n8.489481 0.000000 0.000000\n0.000000 8.480238 0.000000\n0.000000 0.000000 8.490849\nSr Ca Tb Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.247792 0.249686 0.250016 Tb\n0.752208 0.750314 0.250016 Tb\n0.752208 0.249686 0.749984 Tb\n0.247792 0.750314 0.749984 Tb\n0.752543 0.750260 0.749809 Bi\n0.247457 0.249740 0.749809 Bi\n0.247457 0.750260 0.250191 Bi\n0.752543 0.249740 0.250191 Bi\n0.992912 0.193883 0.296130 O\n0.007088 0.806117 0.296130 O\n0.007088 0.193883 0.703870 O\n0.992912 0.806117 0.703870 O\n0.285049 0.992776 0.199723 O\n0.285049 0.007224 0.800277 O\n0.714951 0.007224 0.199723 O\n0.714951 0.992776 0.800277 O\n0.192083 0.293640 0.992015 O\n0.807917 0.293640 0.007985 O\n0.192083 0.706360 0.007985 O\n0.807917 0.706360 0.992015 O\n0.507583 0.294782 0.213178 O\n0.492416 0.705218 0.213178 O\n0.492416 0.294782 0.786822 O\n0.507583 0.705218 0.786822 O\n0.213172 0.506830 0.297102 O\n0.213172 0.493170 0.702898 O\n0.786828 0.493170 0.297102 O\n0.786828 0.506830 0.702898 O\n0.297814 0.215697 0.506766 O\n0.702186 0.215697 0.493234 O\n0.297814 0.784303 0.493234 O\n0.702186 0.784303 0.506766 O\n",
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"elements": [
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],
"chemical_system": "Bi-Ca-O-Sr-Tb",
"density": 6.428313743647475,
"density_atomic": 0.0654364442386733,
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"formula_full": "Sr4 Ca4 Tb4 Bi4 O24",
"formula_reduced": "SrCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.72924886,
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"spacegroup": 16
},
{
"id": "mp-755325",
"created_at": "2022-09-04T14:46:17.237221Z",
"structure_string": "Co2 O2 F2\n1.0\n3.125345 -3.609355 0.000000\n3.125345 3.609355 0.000000\n0.000000 0.000000 2.912244\nCo O F\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.309948 0.309948 0.000000 O\n0.690052 0.690052 0.000000 O\n0.190483 0.809517 0.500000 F\n0.809517 0.190483 0.500000 F\n",
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"volume": 65.7030180788604,
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"formula_full": "Co2 O2 F2",
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"spacegroup": 65
},
{
"id": "mp-2176",
"created_at": "2022-09-04T14:46:20.658655Z",
"structure_string": "Zn1 Te1\n1.0\n0.000000 3.092413 3.092413\n3.092413 0.000000 3.092413\n3.092413 3.092413 0.000000\nZn Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Te\n",
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"volume": 59.14560337032898,
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{
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"structure_string": "Al3 P3 O12\n1.0\n2.580286 -4.469186 0.000000\n2.580286 4.469186 0.000000\n0.000000 0.000000 11.360911\nAl P O\n3 3 12\ndirect\n0.000000 0.500000 0.833333 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.166667 Al\n0.500000 0.500000 0.666667 P\n0.000000 0.500000 0.333333 P\n0.500000 0.000000 0.000000 P\n0.193530 0.773702 0.410749 O\n0.226298 0.806470 0.922585 O\n0.806470 0.226298 0.410749 O\n0.226298 0.419828 0.744082 O\n0.193530 0.419828 0.255918 O\n0.580172 0.806470 0.077415 O\n0.773702 0.193530 0.922585 O\n0.419828 0.193530 0.077415 O\n0.580172 0.773702 0.589251 O\n0.806470 0.580172 0.255918 O\n0.773702 0.580172 0.744082 O\n0.419828 0.226298 0.589251 O\n",
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{
"id": "mp-1520901",
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"structure_string": "Sr1 Ca1 In1 Sb1 O6\n1.0\n0.000000 -4.099510 -4.099510\n4.099510 -0.000000 -4.099510\n4.099510 -4.099510 -0.000000\nSr Ca In Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 -0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741365 0.258635 0.258635 O\n0.258635 0.741365 0.741365 O\n0.741365 0.258635 0.741365 O\n0.258635 0.741365 0.258635 O\n0.741365 0.741365 0.258635 O\n0.258635 0.258635 0.741365 O\n",
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{
"id": "mp-556819",
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"structure_string": "Tl8 Cd8 S12 O48\n1.0\n10.522945 0.000000 0.000000\n0.000000 10.544906 0.000000\n0.000000 0.000000 10.632130\nTl Cd S O\n8 8 12 48\ndirect\n0.290019 0.191697 0.802535 Tl\n0.577638 0.062103 0.433533 Tl\n0.209981 0.808303 0.302535 Tl\n0.790019 0.308303 0.197465 Tl\n0.422362 0.562103 0.066467 Tl\n0.077638 0.437897 0.566467 Tl\n0.709981 0.691697 0.697465 Tl\n0.922362 0.937897 0.933533 Tl\n0.350967 0.828907 0.657306 Cd\n0.065330 0.582591 0.908719 Cd\n0.934670 0.082591 0.591281 Cd\n0.850967 0.671093 0.342694 Cd\n0.434670 0.417409 0.408719 Cd\n0.565330 0.917409 0.091281 Cd\n0.649033 0.328907 0.842694 Cd\n0.149033 0.171093 0.157306 Cd\n0.244076 0.118192 0.463740 S\n0.369224 0.511304 0.740206 S\n0.965793 0.274357 0.877239 S\n0.034207 0.774357 0.622761 S\n0.869224 0.988696 0.259794 S\n0.744076 0.381808 0.536260 S\n0.130776 0.488696 0.240206 S\n0.534207 0.725643 0.377239 S\n0.630776 0.011304 0.759794 S\n0.255924 0.881808 0.963740 S\n0.465793 0.225643 0.122761 S\n0.755924 0.618192 0.036260 S\n0.808935 0.487620 0.469852 O\n0.164471 0.776429 0.946059 O\n0.335529 0.223571 0.446059 O\n0.698747 0.430480 0.661174 O\n0.450333 0.423199 0.815733 O\n0.333758 0.253650 0.076930 O\n0.666242 0.753650 0.423070 O\n0.497127 0.819985 0.279188 O\n0.078798 0.357489 0.252891 O\n0.421202 0.642511 0.752891 O\n0.002873 0.180015 0.779188 O\n0.136695 0.530200 0.106614 O\n0.737565 0.996221 0.207408 O\n0.191065 0.987620 0.030148 O\n0.470043 0.094591 0.176607 O\n0.166242 0.746350 0.576930 O\n0.833758 0.246350 0.923070 O\n0.529957 0.594591 0.323393 O\n0.633025 0.334858 0.461486 O\n0.578798 0.142511 0.747109 O\n0.549667 0.923199 0.684267 O\n0.049667 0.576801 0.315733 O\n0.943215 0.765263 0.517013 O\n0.691065 0.512380 0.969852 O\n0.502873 0.319985 0.220812 O\n0.363305 0.469800 0.606614 O\n0.950333 0.076801 0.184267 O\n0.863305 0.030200 0.393386 O\n0.801253 0.569520 0.161174 O\n0.997127 0.680015 0.720812 O\n0.664471 0.723571 0.053941 O\n0.301253 0.930480 0.838826 O\n0.970043 0.405409 0.823393 O\n0.262435 0.496221 0.292592 O\n0.133025 0.165142 0.538514 O\n0.198747 0.069520 0.338826 O\n0.443215 0.734737 0.482987 O\n0.921202 0.857489 0.247109 O\n0.237565 0.503779 0.792592 O\n0.866975 0.665142 0.961486 O\n0.366975 0.834858 0.038514 O\n0.056785 0.265263 0.982987 O\n0.762435 0.003779 0.707408 O\n0.308935 0.012380 0.530148 O\n0.636695 0.969800 0.893386 O\n0.835529 0.276429 0.553941 O\n0.029957 0.905409 0.676607 O\n0.556785 0.234737 0.017013 O\n",
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{
"id": "mp-1518348",
"created_at": "2022-09-04T14:46:20.413024Z",
"structure_string": "Ba2 Sr2 Bi2 Sb2 O12\n1.0\n6.052453 0.006419 -0.021761\n0.008143 6.086743 0.016531\n-0.029958 0.024563 8.573170\nBa Sr Bi Sb O\n2 2 2 2 12\ndirect\n0.994729 0.027532 0.250105 Ba\n0.005271 0.972468 0.749895 Ba\n0.508003 0.536633 0.247918 Sr\n0.491997 0.463367 0.752082 Sr\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.235704 0.200218 0.967482 O\n0.267101 0.694444 0.545448 O\n0.764296 0.799782 0.032518 O\n0.732899 0.305556 0.454552 O\n0.312291 0.727533 0.956433 O\n0.197779 0.236244 0.540232 O\n0.687709 0.272467 0.043567 O\n0.802221 0.763756 0.459768 O\n0.435800 0.964301 0.230924 O\n0.086444 0.492385 0.270148 O\n0.564200 0.035699 0.769076 O\n0.913556 0.507615 0.729852 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Bi",
"Sb",
"O"
],
"chemical_system": "Ba-Bi-O-Sb-Sr",
"density": 6.852793648219826,
"density_atomic": 0.06332593807468472,
"volume": 315.8263518562109,
"volume_molar": 9.509753732976948,
"formula_full": "Ba2 Sr2 Bi2 Sb2 O12",
"formula_reduced": "BaSrBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -131.71335541000002,
"energy_per_atom": -6.585667770500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.46935541,
"band_gap": 1.7818999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.274000Z",
"spacegroup": 2
},
{
"id": "mp-504801",
"created_at": "2022-09-04T14:46:23.157867Z",
"structure_string": "Er2 H2 O4\n1.0\n3.616236 0.000000 0.000000\n0.000000 4.307739 0.000000\n0.000000 2.007332 5.602874\nEr H O\n2 2 4\ndirect\n0.750000 0.836225 0.811221 Er\n0.250000 0.163775 0.188779 Er\n0.750000 0.483543 0.403663 H\n0.250000 0.516457 0.596337 H\n0.750000 0.267427 0.946650 O\n0.250000 0.732573 0.053350 O\n0.750000 0.247239 0.433263 O\n0.250000 0.752761 0.566737 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Er",
"H",
"O"
],
"chemical_system": "Er-H-O",
"density": 7.620241750404506,
"density_atomic": 0.09165855020838491,
"volume": 87.28045536190645,
"volume_molar": 6.570189847328717,
"formula_full": "Er2 H2 O4",
"formula_reduced": "ErHO2",
"formula_anonymous": "ABC2",
"energy": -59.92377216,
"energy_per_atom": -7.49047152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.17577216,
"band_gap": 3.9885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.256000Z",
"spacegroup": 11
},
{
"id": "mp-550593",
"created_at": "2022-09-04T14:46:20.415692Z",
"structure_string": "Li4 C1 O4\n1.0\n2.915968 -2.999849 0.000000\n2.915968 2.999849 0.000000\n-0.170174 0.000000 4.180072\nLi C O\n4 1 4\ndirect\n0.768117 0.768117 0.768117 Li\n0.794373 0.224678 0.224678 Li\n0.224678 0.224678 0.794373 Li\n0.224678 0.794373 0.224678 Li\n0.480900 0.480900 0.480900 C\n0.679438 0.679438 0.289685 O\n0.275334 0.275334 0.275334 O\n0.289685 0.679438 0.679438 O\n0.679438 0.289685 0.679438 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.3563219753033593,
"density_atomic": 0.12306841377184165,
"volume": 73.13005607340672,
"volume_molar": 4.893327682897203,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -53.44482905,
"energy_per_atom": -5.9383143388888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.69682905,
"band_gap": 4.0389,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.879000Z",
"spacegroup": 160
}
]
}