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{
"id": "mp-9798",
"created_at": "2022-09-04T14:40:34.197027Z",
"structure_string": "Rb2 Sb4 Se8\n1.0\n6.893930 0.000000 0.000000\n1.796178 6.874004 0.000000\n0.852159 1.518135 9.550426\nRb Sb Se\n2 4 8\ndirect\n0.192163 0.181274 0.567298 Rb\n0.807837 0.818726 0.432702 Rb\n0.851128 0.811949 0.957800 Sb\n0.148872 0.188051 0.042200 Sb\n0.417976 0.603753 0.164372 Sb\n0.582024 0.396247 0.835628 Sb\n0.212889 0.849041 0.886740 Se\n0.787111 0.150959 0.113260 Se\n0.309350 0.933942 0.268131 Se\n0.690650 0.066058 0.731869 Se\n0.404078 0.586487 0.590670 Se\n0.595922 0.413513 0.409330 Se\n0.085914 0.481948 0.217288 Se\n0.914086 0.518052 0.782712 Se\n",
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{
"id": "mp-643061",
"created_at": "2022-09-04T14:41:58.775457Z",
"structure_string": "Mg6 Re2 H14\n1.0\n2.423428 -4.197501 0.000000\n2.423428 4.197501 0.000000\n0.000000 0.000000 10.621304\nMg Re H\n6 2 14\ndirect\n0.333333 0.666667 0.431276 Mg\n0.666667 0.333333 0.568724 Mg\n0.666667 0.333333 0.931276 Mg\n0.333333 0.666667 0.068724 Mg\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.168753 0.831247 0.902242 H\n0.168753 0.337506 0.902242 H\n0.662494 0.831247 0.902242 H\n0.831247 0.168753 0.097758 H\n0.831247 0.662494 0.097758 H\n0.337506 0.168753 0.097758 H\n0.831247 0.168753 0.402242 H\n0.831247 0.662494 0.402242 H\n0.337506 0.168753 0.402242 H\n0.168753 0.831247 0.597758 H\n0.168753 0.337506 0.597758 H\n0.662494 0.831247 0.597758 H\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n",
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{
"id": "mp-1225809",
"created_at": "2022-09-04T14:46:21.045034Z",
"structure_string": "Cu24 Sb4 As4\n1.0\n5.429828 -5.457257 0.000000\n5.429828 5.457257 0.000000\n0.000000 0.000000 7.721398\nCu Sb As\n24 4 4\ndirect\n0.503413 0.838118 0.544865 Cu\n0.791833 0.996897 0.420190 Cu\n0.672105 0.710655 0.250000 Cu\n0.503585 0.161851 0.954806 Cu\n0.205295 0.996607 0.088116 Cu\n0.336583 0.292116 0.250000 Cu\n0.503585 0.161851 0.545194 Cu\n0.205295 0.996607 0.411884 Cu\n0.503413 0.838118 0.955135 Cu\n0.791833 0.996897 0.079810 Cu\n0.663360 0.292068 0.250000 Cu\n0.328112 0.710152 0.250000 Cu\n0.838118 0.503413 0.044865 Cu\n0.996897 0.791833 0.920190 Cu\n0.710655 0.672105 0.750000 Cu\n0.161851 0.503585 0.454806 Cu\n0.996607 0.205295 0.588116 Cu\n0.292116 0.336583 0.750000 Cu\n0.161851 0.503585 0.045194 Cu\n0.996607 0.205295 0.911884 Cu\n0.838118 0.503413 0.455135 Cu\n0.996897 0.791833 0.579810 Cu\n0.292068 0.663360 0.750000 Cu\n0.710152 0.328112 0.750000 Cu\n0.500238 0.500238 0.500000 Sb\n0.248851 0.999695 0.750000 Sb\n0.999695 0.248851 0.250000 Sb\n0.500238 0.500238 0.000000 Sb\n0.500879 0.998765 0.250000 As\n0.998765 0.500879 0.750000 As\n0.749952 0.001039 0.750000 As\n0.001039 0.749952 0.250000 As\n",
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"elements": [
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"formula_full": "Cu24 Sb4 As4",
"formula_reduced": "Cu6SbAs",
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},
{
"id": "mp-1111378",
"created_at": "2022-09-04T14:43:01.593853Z",
"structure_string": "K2 Tl1 Au1 F6\n1.0\n0.000000 4.598568 4.598568\n4.598568 0.000000 4.598568\n4.598568 4.598568 0.000000\nK Tl Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Au\n0.745132 0.254868 0.254868 F\n0.254868 0.254868 0.745132 F\n0.254868 0.745132 0.745132 F\n0.254868 0.745132 0.254868 F\n0.745132 0.254868 0.745132 F\n0.745132 0.745132 0.254868 F\n",
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"density_atomic": 0.05141645921384109,
"volume": 194.49024987134942,
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"formula_full": "K2 Tl1 Au1 F6",
"formula_reduced": "K2TlAuF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:02.169000Z",
"spacegroup": 225
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{
"id": "mp-1111400",
"created_at": "2022-09-04T14:47:28.895566Z",
"structure_string": "Rb2 Tl1 Au1 F6\n1.0\n0.000000 4.628594 4.628594\n4.628594 0.000000 4.628594\n4.628594 4.628594 0.000000\nRb Tl Au F\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 Tl\n0.000000 0.000000 0.000000 Au\n0.744231 0.255769 0.255769 F\n0.255769 0.255769 0.744231 F\n0.255769 0.744231 0.744231 F\n0.255769 0.744231 0.255769 F\n0.744231 0.255769 0.744231 F\n0.744231 0.744231 0.255769 F\n",
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"elements": [
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"density_atomic": 0.050422310238515615,
"volume": 198.3249072225452,
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"formula_full": "Rb2 Tl1 Au1 F6",
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"updated_at": "2021-11-28T01:38:11.838000Z",
"spacegroup": 225
},
{
"id": "mp-1187889",
"created_at": "2022-09-04T14:45:12.790785Z",
"structure_string": "Yb1 Ce2 In1\n1.0\n0.000000 3.864666 3.864666\n3.864666 0.000000 3.864666\n3.864666 3.864666 0.000000\nYb Ce In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"density": 8.17147294495288,
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"formula_full": "Yb1 Ce2 In1",
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"energy": -16.33954808,
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{
"id": "mp-557637",
"created_at": "2022-09-04T14:48:16.037339Z",
"structure_string": "Hg8 Se4 O12\n1.0\n-4.089763 5.455090 6.050785\n4.089763 -5.455090 6.050785\n4.089763 5.455090 -6.050785\nHg Se O\n8 4 12\ndirect\n0.438755 0.851688 0.075352 Hg\n0.223664 0.136597 0.575352 Hg\n0.438755 0.363403 0.587067 Hg\n0.561245 0.636597 0.412933 Hg\n0.776336 0.351688 0.912933 Hg\n0.561245 0.148312 0.924648 Hg\n0.776336 0.863403 0.424648 Hg\n0.223664 0.648312 0.087067 Hg\n0.836705 0.298771 0.537934 Se\n0.760837 0.798771 0.962066 Se\n0.163295 0.701229 0.462066 Se\n0.239163 0.201229 0.037934 Se\n0.353912 0.384250 0.304238 O\n0.638381 0.175069 0.463312 O\n0.080012 0.884250 0.530338 O\n0.711756 0.675069 0.036688 O\n0.361619 0.824931 0.536688 O\n0.646088 0.615750 0.695762 O\n0.646088 0.950326 0.030338 O\n0.919988 0.450326 0.804238 O\n0.080012 0.549674 0.195762 O\n0.288244 0.324931 0.963312 O\n0.353912 0.049674 0.969662 O\n0.919988 0.115750 0.469662 O\n",
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"density": 6.4965815606769075,
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"volume": 539.9726643760791,
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"formula_full": "Hg8 Se4 O12",
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{
"id": "mp-1222540",
"created_at": "2022-09-04T14:43:12.483154Z",
"structure_string": "Mg1 Br2 O4\n1.0\n3.972935 0.000000 0.000000\n1.986467 7.796123 0.132206\n0.000000 -0.740116 3.717613\nMg Br O\n1 2 4\ndirect\n0.500000 0.000000 0.500000 Mg\n0.664275 0.671449 0.875410 Br\n0.335725 0.328551 0.124590 Br\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.362646 0.274709 0.605890 O\n0.637354 0.725291 0.394110 O\n",
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{
"id": "mp-1210712",
"created_at": "2022-09-04T14:40:20.348719Z",
"structure_string": "Rb8 Al4 H16 N8\n1.0\n0.000000 0.000000 8.660729\n9.190237 0.000000 0.000000\n0.000000 9.190237 0.000000\nRb Al H N\n8 4 16 8\ndirect\n0.354604 0.203490 0.086584 Rb\n0.354604 0.796510 0.913416 Rb\n0.354604 0.413416 0.703490 Rb\n0.645396 0.296510 0.413416 Rb\n0.354604 0.586584 0.296510 Rb\n0.645396 0.703490 0.586584 Rb\n0.645396 0.086584 0.796510 Rb\n0.645396 0.913416 0.203490 Rb\n0.000000 0.250000 0.750000 Al\n0.000000 0.750000 0.250000 Al\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.191412 0.648647 0.562040 H\n0.191412 0.351353 0.437960 H\n0.191412 0.937960 0.148647 H\n0.808588 0.851353 0.937960 H\n0.191412 0.062040 0.851353 H\n0.808588 0.148647 0.062040 H\n0.808588 0.562040 0.351353 H\n0.808588 0.437960 0.648647 H\n0.264674 0.069730 0.693574 H\n0.264674 0.930270 0.306426 H\n0.264674 0.806426 0.569730 H\n0.735326 0.430270 0.806426 H\n0.264674 0.193574 0.430270 H\n0.735326 0.569730 0.193574 H\n0.735326 0.693574 0.930270 H\n0.735326 0.306426 0.069730 H\n0.280547 0.113210 0.796166 N\n0.280547 0.886791 0.203834 N\n0.280547 0.703834 0.613209 N\n0.719453 0.386790 0.703834 N\n0.280547 0.296166 0.386790 N\n0.719453 0.613209 0.296166 N\n0.719453 0.796166 0.886791 N\n0.719453 0.203834 0.113210 N\n",
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{
"id": "mp-610491",
"created_at": "2022-09-04T14:46:57.459697Z",
"structure_string": "Bi4 Se4 Cl4\n1.0\n4.191579 0.000000 0.000000\n0.000000 9.335473 0.000000\n0.000000 0.000000 9.361683\nBi Se Cl\n4 4 4\ndirect\n0.250000 0.170857 0.920892 Bi\n0.750000 0.329143 0.420892 Bi\n0.750000 0.829143 0.079108 Bi\n0.250000 0.670857 0.579108 Bi\n0.250000 0.519181 0.327017 Se\n0.250000 0.019181 0.172983 Se\n0.750000 0.480819 0.672983 Se\n0.750000 0.980819 0.827017 Se\n0.750000 0.329591 0.068506 Cl\n0.750000 0.829591 0.431494 Cl\n0.250000 0.670409 0.931494 Cl\n0.250000 0.170409 0.568506 Cl\n",
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{
"id": "mp-1247550",
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"structure_string": "Na12 Ga4 N8\n1.0\n8.543442 -0.004640 0.006248\n-3.835885 7.134108 0.000000\n-9.415114 -5.062341 6.816973\nNa Ga N\n12 4 8\ndirect\n0.000000 0.500000 0.375281 Na\n0.000000 0.000000 0.874719 Na\n0.000000 0.500000 0.124719 Na\n0.000000 0.000000 0.125281 Na\n0.532517 0.500000 0.516259 Na\n0.467483 0.500000 0.983741 Na\n0.532517 0.000000 0.266259 Na\n0.467483 0.000000 0.733741 Na\n0.467483 0.967483 0.983741 Na\n0.532517 0.032517 0.516259 Na\n0.467483 0.467483 0.733741 Na\n0.532517 0.532517 0.266259 Na\n0.000000 0.500000 0.613364 Ga\n0.000000 0.000000 0.636636 Ga\n0.000000 0.500000 0.886636 Ga\n0.000000 0.000000 0.363364 Ga\n0.436320 0.718160 0.822444 N\n0.563680 0.281840 0.386123 N\n0.436320 0.218160 0.863877 N\n0.563680 0.781840 0.427556 N\n0.000000 0.281840 0.895717 N\n0.000000 0.718160 0.895717 N\n0.000000 0.781840 0.354283 N\n0.000000 0.218160 0.354283 N\n",
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"N"
],
"chemical_system": "Ga-N-Na",
"density": 2.662300033993228,
"density_atomic": 0.057704366923015296,
"volume": 415.9130630792457,
"volume_molar": 10.436195874108238,
"formula_full": "Na12 Ga4 N8",
"formula_reduced": "Na3GaN2",
"formula_anonymous": "AB2C3",
"energy": -98.04988548,
"energy_per_atom": -4.085411895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.16188548,
"band_gap": 0.962,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.369000Z",
"spacegroup": 141
},
{
"id": "mp-683875",
"created_at": "2022-09-04T14:42:00.621660Z",
"structure_string": "Te4 S28 Br8\n1.0\n9.760246 0.000000 0.000000\n0.000000 12.014414 0.000000\n0.000000 0.000000 13.711625\nTe S Br\n4 28 8\ndirect\n0.295899 0.750000 0.403029 Te\n0.204101 0.250000 0.903029 Te\n0.795899 0.750000 0.096971 Te\n0.704101 0.250000 0.596971 Te\n0.747163 0.250000 0.226787 S\n0.846581 0.389197 0.277932 S\n0.153419 0.889197 0.722068 S\n0.346581 0.110803 0.222068 S\n0.153419 0.610803 0.722068 S\n0.237827 0.041815 0.105697 S\n0.737827 0.041815 0.394303 S\n0.671285 0.912044 0.019712 S\n0.828715 0.412044 0.519712 S\n0.762173 0.541815 0.894303 S\n0.653419 0.610803 0.777932 S\n0.262173 0.541815 0.605697 S\n0.328715 0.412044 0.980288 S\n0.171285 0.912044 0.480288 S\n0.252837 0.750000 0.773213 S\n0.328715 0.087956 0.980288 S\n0.247163 0.250000 0.273213 S\n0.737827 0.458185 0.394303 S\n0.752837 0.750000 0.726787 S\n0.671285 0.587956 0.019712 S\n0.262173 0.958185 0.605697 S\n0.846581 0.110803 0.277932 S\n0.237827 0.458185 0.105697 S\n0.762173 0.958185 0.894303 S\n0.828715 0.087956 0.519712 S\n0.171285 0.587956 0.480288 S\n0.346581 0.389197 0.222068 S\n0.653419 0.889197 0.777932 S\n0.934180 0.250000 0.706783 Br\n0.565820 0.750000 0.206783 Br\n0.495738 0.750000 0.528671 Br\n0.004262 0.250000 0.028671 Br\n0.434180 0.250000 0.793217 Br\n0.995738 0.750000 0.971329 Br\n0.504262 0.250000 0.471329 Br\n0.065820 0.750000 0.293217 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"S",
"Br"
],
"chemical_system": "Br-S-Te",
"density": 2.114513890273258,
"density_atomic": 0.024877555694788094,
"volume": 1607.8750055167234,
"volume_molar": 24.207124019268715,
"formula_full": "Te4 S28 Br8",
"formula_reduced": "TeS7Br2",
"formula_anonymous": "AB2C7",
"energy": -163.41909896,
"energy_per_atom": -4.085477474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.06309896,
"band_gap": 2.2247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.109000Z",
"spacegroup": 62
}
]
}