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{
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"results": [
{
"id": "mp-1569230",
"created_at": "2022-09-04T14:40:08.068357Z",
"structure_string": "Li4 Co4 P8 O28\n1.0\n-0.031212 -0.002439 5.056300\n14.667856 -7.512654 2.438852\n2.944899 7.015872 2.505796\nLi Co P O\n4 4 8 28\ndirect\n0.999935 0.481072 0.378016 Li\n0.495842 0.978574 0.876479 Li\n0.891419 0.230366 0.126907 Li\n0.390719 0.730810 0.630019 Li\n0.729958 0.752693 0.250342 Co\n0.028183 0.506343 0.993528 Co\n0.226079 0.255375 0.743160 Co\n0.519582 0.003793 0.491653 Co\n0.405598 0.345649 0.044975 P\n0.905596 0.844838 0.542561 P\n0.955997 0.093480 0.792878 P\n0.460814 0.594922 0.292022 P\n0.087009 0.150925 0.449078 P\n0.596873 0.654275 0.953080 P\n0.558777 0.403653 0.701515 P\n0.050250 0.899532 0.199597 P\n0.008314 0.174923 0.869100 O\n0.513159 0.676642 0.370152 O\n0.197818 0.426345 0.120650 O\n0.693262 0.924392 0.618999 O\n0.330870 0.078148 0.383922 O\n0.838980 0.580598 0.888154 O\n0.445089 0.331103 0.636902 O\n0.951173 0.824470 0.131886 O\n0.646960 0.370615 0.871043 O\n0.144378 0.870119 0.369779 O\n0.862652 0.117744 0.618393 O\n0.368623 0.619392 0.118587 O\n0.243692 0.287395 0.971572 O\n0.744282 0.784891 0.470586 O\n0.246563 0.036223 0.719775 O\n0.749664 0.537257 0.222078 O\n0.193148 0.219848 0.532808 O\n0.704617 0.723289 0.034607 O\n0.306162 0.472582 0.784546 O\n0.791833 0.966916 0.282395 O\n0.555910 0.308979 0.163413 O\n0.053212 0.807724 0.661784 O\n0.725288 0.056234 0.911528 O\n0.228106 0.559578 0.413781 O\n0.805968 0.428581 0.571555 O\n0.291541 0.926182 0.067454 O\n0.944413 0.176299 0.319221 O\n0.459905 0.679719 0.820605 O\n",
"nsites": 44,
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"elements": [
"Li",
"Co",
"P",
"O"
],
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"density": 2.514880551768091,
"density_atomic": 0.06946724000936919,
"volume": 633.3920851622381,
"volume_molar": 8.669037029811147,
"formula_full": "Li4 Co4 P8 O28",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -319.6262555,
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"energy_uncorrected": -293.8382555,
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"is_magnetic": true,
"total_magnetization": 10.0002374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.844000Z",
"spacegroup": 1
},
{
"id": "mp-1219558",
"created_at": "2022-09-04T14:40:08.093690Z",
"structure_string": "Sb2 Pb4 S4 I6\n1.0\n2.261843 -7.406097 0.000000\n2.261843 7.406097 0.000000\n0.000000 0.000000 16.489768\nSb Pb S I\n2 4 4 6\ndirect\n0.655330 0.344670 0.016784 Sb\n0.344670 0.655330 0.516784 Sb\n0.304313 0.695687 0.239093 Pb\n0.695687 0.304313 0.739093 Pb\n0.375504 0.624496 0.971421 Pb\n0.624496 0.375504 0.471421 Pb\n0.774376 0.225624 0.914373 S\n0.223420 0.776580 0.075967 S\n0.776580 0.223420 0.575967 S\n0.225624 0.774376 0.414373 S\n0.654489 0.345511 0.247276 I\n0.345511 0.654489 0.747276 I\n0.934832 0.065168 0.124705 I\n0.058979 0.941021 0.890182 I\n0.941021 0.058979 0.390182 I\n0.065168 0.934832 0.624705 I\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Pb",
"S",
"I"
],
"chemical_system": "I-Pb-S-Sb",
"density": 5.8972999422484245,
"density_atomic": 0.02896166925122749,
"volume": 552.4543444374108,
"volume_molar": 20.793486410472568,
"formula_full": "Sb2 Pb4 S4 I6",
"formula_reduced": "SbPb2S2I3",
"formula_anonymous": "AB2C2D3",
"energy": -60.68085896,
"energy_per_atom": -3.792553685,
"energy_above_hull": null,
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"band_gap": 1.4018999999999997,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.335000Z",
"spacegroup": 36
},
{
"id": "mp-1225261",
"created_at": "2022-09-04T14:40:08.107355Z",
"structure_string": "Eu1 Cd3 S4\n1.0\n-3.051428 -3.051428 0.000000\n0.000000 3.051428 -3.051428\n9.122616 -6.071188 -9.122616\nEu Cd S\n1 3 4\ndirect\n0.251053 0.748947 0.753158 Eu\n0.003491 0.996509 0.010473 Cd\n0.749641 0.250359 0.248922 Cd\n0.495872 0.504128 0.487617 Cd\n0.064231 0.935769 0.192693 S\n0.810868 0.189132 0.432603 S\n0.557345 0.442655 0.672035 S\n0.317500 0.682500 0.952500 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Eu",
"Cd",
"S"
],
"chemical_system": "Cd-Eu-S",
"density": 4.528453638941398,
"density_atomic": 0.03533329154679738,
"volume": 226.41536210699064,
"volume_molar": 17.04381476043335,
"formula_full": "Eu1 Cd3 S4",
"formula_reduced": "EuCd3S4",
"formula_anonymous": "AB3C4",
"energy": -38.85070978,
"energy_per_atom": -4.8563387225,
"energy_above_hull": null,
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"energy_uncorrected": -36.83870978,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.9697517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.944000Z",
"spacegroup": 160
},
{
"id": "mp-1105296",
"created_at": "2022-09-04T14:40:08.221674Z",
"structure_string": "Sr4 Ge12\n1.0\n-3.906721 3.906721 6.093105\n3.906721 -3.906721 6.093105\n3.906721 3.906721 -6.093105\nSr Ge\n4 12\ndirect\n0.170508 0.170508 0.000000 Sr\n0.829492 0.829492 0.000000 Sr\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.336947 0.336947 Ge\n0.000000 0.663053 0.663053 Ge\n0.336947 0.000000 0.336947 Ge\n0.663053 0.000000 0.663053 Ge\n0.787470 0.425709 0.000000 Ge\n0.425709 0.787470 0.000000 Ge\n0.787470 0.787470 0.361762 Ge\n0.425709 0.425709 0.638238 Ge\n0.212530 0.574291 0.000000 Ge\n0.574291 0.212530 0.000000 Ge\n0.212530 0.212530 0.638238 Ge\n0.574291 0.574291 0.361762 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Ge"
],
"chemical_system": "Ge-Sr",
"density": 5.455740630590126,
"density_atomic": 0.04301268316923345,
"volume": 371.9833040186771,
"volume_molar": 14.00084885731467,
"formula_full": "Sr4 Ge12",
"formula_reduced": "SrGe3",
"formula_anonymous": "AB3",
"energy": -66.74277591,
"energy_per_atom": -4.171423494375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"total_magnetization": 0.0056299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.408000Z",
"spacegroup": 139
},
{
"id": "mp-1227378",
"created_at": "2022-09-04T14:40:08.941908Z",
"structure_string": "Ba1 Ti1 Mn1 Bi1 O6\n1.0\n0.000000 3.996439 3.996439\n3.996439 0.000000 3.996439\n3.996439 3.996439 0.000000\nBa Ti Mn Bi O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Bi\n0.003461 0.496539 0.496539 O\n0.496539 0.003461 0.003461 O\n0.003461 0.496539 0.003461 O\n0.496539 0.003461 0.496539 O\n0.496539 0.496539 0.003461 O\n0.003461 0.003461 0.496539 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Mn",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Mn-O-Ti",
"density": 7.09059639296558,
"density_atomic": 0.07833402440120633,
"volume": 127.65844824699191,
"volume_molar": 7.6877714454656045,
"formula_full": "Ba1 Ti1 Mn1 Bi1 O6",
"formula_reduced": "BaTiMnBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.50479028000001,
"energy_per_atom": -7.750479028000001,
"energy_above_hull": null,
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"energy_uncorrected": -71.71479028,
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"updated_at": "2021-11-28T01:34:48.700000Z",
"spacegroup": 216
},
{
"id": "mp-1646634",
"created_at": "2022-09-04T14:40:08.074900Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-0.148559 -0.094826 6.037725\n6.497106 7.344817 1.001685\n-3.309137 7.487463 -2.899328\nLi Mn O\n14 10 24\ndirect\n0.500123 0.000010 0.000069 Li\n0.999962 0.500029 0.500041 Li\n0.920813 0.335245 0.829591 Li\n0.407477 0.820240 0.338871 Li\n0.079164 0.664770 0.170400 Li\n0.592253 0.179560 0.661078 Li\n0.400842 0.341381 0.820420 Li\n0.909950 0.837007 0.320955 Li\n0.599095 0.658449 0.179653 Li\n0.090233 0.163012 0.678913 Li\n0.257192 0.511442 0.992049 Li\n0.748348 0.002491 0.496121 Li\n0.742839 0.488478 0.007978 Li\n0.251818 0.997422 0.503868 Li\n0.499917 0.499902 0.500048 Mn\n0.999991 0.000064 0.999717 Mn\n0.835186 0.662796 0.665582 Mn\n0.331118 0.162367 0.167834 Mn\n0.164626 0.337153 0.334446 Mn\n0.668872 0.837491 0.832244 Mn\n0.324859 0.661403 0.666112 Mn\n0.824160 0.162553 0.166954 Mn\n0.675177 0.338564 0.333950 Mn\n0.175874 0.837636 0.832976 Mn\n0.729150 0.157748 0.934225 O\n0.228737 0.659137 0.430794 O\n0.270907 0.842375 0.065685 O\n0.771239 0.340700 0.569346 O\n0.191990 0.149053 0.938745 O\n0.687798 0.650629 0.433368 O\n0.808154 0.851082 0.061110 O\n0.312070 0.349193 0.566750 O\n0.032211 0.307026 0.105312 O\n0.566354 0.828238 0.597995 O\n0.967865 0.693085 0.894735 O\n0.433709 0.171798 0.402090 O\n0.560116 0.325762 0.094895 O\n0.064282 0.829161 0.597376 O\n0.439831 0.674364 0.905192 O\n0.935750 0.170931 0.402734 O\n0.400444 0.498053 0.262899 O\n0.904884 0.999534 0.763426 O\n0.599433 0.501902 0.737092 O\n0.095079 0.000639 0.236285 O\n0.893381 0.495210 0.247397 O\n0.367186 0.976504 0.761583 O\n0.106586 0.504771 0.752683 O\n0.632955 0.023639 0.238411 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8605269735220373,
"density_atomic": 0.10828638526152527,
"volume": 443.26902116156106,
"volume_molar": 5.561309249963207,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.7406393,
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"updated_at": "2021-11-28T01:34:49.064000Z",
"spacegroup": 2
},
{
"id": "mp-777816",
"created_at": "2022-09-04T14:40:08.078994Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n7.958667 -4.241907 0.000000\n7.958667 4.241907 0.000000\n5.697763 0.000000 6.990683\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.266076 0.921021 0.663684 Li\n0.921021 0.663684 0.266076 Li\n0.663684 0.266076 0.921021 Li\n0.335540 0.736959 0.077483 Li\n0.077483 0.335540 0.736959 Li\n0.736959 0.077483 0.335540 Li\n0.652400 0.652400 0.652400 Mn\n0.145849 0.145849 0.145849 Mn\n0.853494 0.853494 0.853494 V\n0.348935 0.348935 0.348935 V\n0.959092 0.250490 0.539957 P\n0.539957 0.959092 0.250490 P\n0.250490 0.539957 0.959092 P\n0.749178 0.459178 0.041477 P\n0.459178 0.041477 0.749178 P\n0.041477 0.749178 0.459178 P\n0.156410 0.208819 0.537587 O\n0.834308 0.463240 0.507914 O\n0.507914 0.834308 0.463240 O\n0.537587 0.156410 0.208819 O\n0.208819 0.537587 0.156410 O\n0.990733 0.198079 0.389488 O\n0.745518 0.867162 0.119256 O\n0.389488 0.990733 0.198079 O\n0.463240 0.507914 0.834308 O\n0.119256 0.745518 0.867162 O\n0.198079 0.389488 0.990733 O\n0.867162 0.119256 0.745518 O\n0.140112 0.870476 0.256207 O\n0.802113 0.615794 0.002661 O\n0.870476 0.256207 0.140112 O\n0.533554 0.495549 0.166261 O\n0.615794 0.002661 0.802113 O\n0.256207 0.140112 0.870476 O\n0.002661 0.802113 0.615794 O\n0.792792 0.457084 0.848061 O\n0.457084 0.848061 0.792792 O\n0.495549 0.166261 0.533554 O\n0.166261 0.533554 0.495549 O\n0.848061 0.792792 0.457084 O\n",
"nsites": 40,
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"elements": [
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"V",
"P",
"O"
],
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"density": 2.8961491612527945,
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"volume": 472.009871164309,
"volume_molar": 7.106274710652335,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -304.44941423,
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"updated_at": "2021-11-28T01:34:46.553000Z",
"spacegroup": 146
},
{
"id": "mp-573051",
"created_at": "2022-09-04T14:40:08.086993Z",
"structure_string": "Re6 O18 F6\n1.0\n6.323008 0.000000 0.000000\n0.000000 6.961334 0.000000\n0.000000 0.045960 10.921157\nRe O F\n6 18 6\ndirect\n0.038940 0.000000 0.250000 Re\n0.278276 0.334720 0.643189 Re\n0.961060 0.000000 0.750000 Re\n0.721724 0.334720 0.143189 Re\n0.721724 0.665280 0.356811 Re\n0.278276 0.665280 0.856811 Re\n0.205788 0.858604 0.166381 O\n0.762755 0.521096 0.481658 O\n0.794212 0.141396 0.833619 O\n0.957991 0.832737 0.381592 O\n0.487308 0.194120 0.600878 O\n0.205788 0.141396 0.333619 O\n0.565976 0.500000 0.250000 O\n0.042009 0.167263 0.618408 O\n0.237245 0.478904 0.518342 O\n0.487308 0.805880 0.899122 O\n0.957991 0.167263 0.118408 O\n0.512692 0.805880 0.399122 O\n0.434024 0.500000 0.750000 O\n0.762755 0.478904 0.018342 O\n0.794212 0.858604 0.666381 O\n0.042009 0.832737 0.881592 O\n0.237245 0.521096 0.981658 O\n0.512692 0.194120 0.100878 O\n0.948019 0.500000 0.250000 F\n0.051981 0.500000 0.750000 F\n0.767119 0.166313 0.309943 F\n0.232881 0.833687 0.690057 F\n0.767119 0.833687 0.190057 F\n0.232881 0.166313 0.809943 F\n",
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"elements": [
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"density": 5.247897890343903,
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"volume": 480.7118778257307,
"volume_molar": 9.649715310901575,
"formula_full": "Re6 O18 F6",
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{
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{
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{
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{
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]
}