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{
"id": "mp-1286964",
"created_at": "2022-09-04T14:39:08.016149Z",
"structure_string": "Li4 V6 O12\n1.0\n1.488666 -2.591762 -0.006208\n1.425527 -0.925187 -9.856608\n7.442902 2.589499 0.059702\nLi V O\n4 6 12\ndirect\n0.996379 0.997995 0.008572 Li\n0.992685 0.497359 0.518750 Li\n0.673937 0.002206 0.649195 Li\n0.670513 0.502095 0.158235 Li\n0.998326 0.259487 0.749438 V\n0.668266 0.240505 0.417318 V\n0.674383 0.735255 0.917206 V\n0.334114 0.749668 0.582050 V\n0.333083 0.250087 0.083388 V\n0.991829 0.765290 0.249448 V\n0.487480 0.645634 0.380749 O\n0.496385 0.142494 0.874745 O\n0.179899 0.853653 0.785438 O\n0.170337 0.357426 0.292005 O\n0.816556 0.143893 0.186997 O\n0.834905 0.642598 0.690931 O\n0.831959 0.857740 0.474707 O\n0.850040 0.356089 0.979734 O\n0.155708 0.138081 0.548078 O\n0.156507 0.637386 0.052746 O\n0.510906 0.362007 0.618746 O\n0.509135 0.863054 0.114856 O\n",
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{
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"structure_string": "Gd2 S1 O2\n1.0\n1.934352 -3.350396 0.000000\n1.934352 3.350396 0.000000\n0.000000 0.000000 6.695023\nGd S O\n2 1 2\ndirect\n0.333333 0.666667 0.718643 Gd\n0.666667 0.333333 0.281357 Gd\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.630227 O\n0.333333 0.666667 0.369773 O\n",
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"formula_full": "Gd2 S1 O2",
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"spacegroup": 164
},
{
"id": "mp-1232997",
"created_at": "2022-09-04T14:39:08.017062Z",
"structure_string": "Li1 Cu1 P4 Ru2 O14\n1.0\n4.943839 -0.039642 0.174932\n-2.070087 -6.494246 0.275745\n0.003182 0.136966 -8.440760\nLi Cu P Ru O\n1 1 4 2 14\ndirect\n0.462414 0.204311 0.828131 Li\n0.985251 0.004309 0.488072 Cu\n0.397793 0.755566 0.807833 P\n0.611769 0.249163 0.191542 P\n0.023611 0.657967 0.268518 P\n0.969935 0.346717 0.727999 P\n0.495543 0.503045 0.496420 Ru\n0.995414 0.999152 0.004032 Ru\n0.139887 0.832070 0.162824 O\n0.856267 0.175571 0.839140 O\n0.490605 0.755408 0.635911 O\n0.504763 0.248613 0.360377 O\n0.193221 0.526367 0.834957 O\n0.797813 0.479412 0.159393 O\n0.220775 0.907670 0.823736 O\n0.800871 0.106477 0.181461 O\n0.254950 0.570857 0.325101 O\n0.714592 0.414226 0.676789 O\n0.630679 0.778290 0.936965 O\n0.379934 0.215492 0.056406 O\n0.138359 0.280176 0.592378 O\n0.852220 0.720624 0.406704 O\n",
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"volume": 271.4632500209087,
"volume_molar": 7.430863194513568,
"formula_full": "Li1 Cu1 P4 Ru2 O14",
"formula_reduced": "LiCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
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"spacegroup": 1
},
{
"id": "mp-13376",
"created_at": "2022-09-04T14:39:08.017429Z",
"structure_string": "Sm4 Zn4 Rh4\n1.0\n4.118619 0.000000 0.000000\n0.000000 7.053297 0.000000\n0.000000 0.000000 8.217947\nSm Zn Rh\n4 4 4\ndirect\n0.250000 0.537592 0.186364 Sm\n0.750000 0.462408 0.813636 Sm\n0.250000 0.037592 0.313636 Sm\n0.750000 0.962408 0.686364 Sm\n0.250000 0.138121 0.935952 Zn\n0.750000 0.861879 0.064048 Zn\n0.250000 0.638121 0.564048 Zn\n0.750000 0.361879 0.435952 Zn\n0.750000 0.742022 0.379402 Rh\n0.250000 0.257978 0.620598 Rh\n0.750000 0.242022 0.120598 Rh\n0.250000 0.757978 0.879402 Rh\n",
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"elements": [
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"density": 8.866439922122693,
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"volume": 238.7300704350948,
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"formula_full": "Sm4 Zn4 Rh4",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:29.770000Z",
"spacegroup": 62
},
{
"id": "mp-1262781",
"created_at": "2022-09-04T14:39:08.017534Z",
"structure_string": "Zn6 Fe4 Si8 O28\n1.0\n3.902670 8.239095 0.000000\n-3.902670 8.239095 0.000000\n0.000000 5.314108 8.346359\nZn Fe Si O\n6 4 8 28\ndirect\n0.058099 0.280490 0.097601 Zn\n0.719510 0.941901 0.402399 Zn\n0.280490 0.058099 0.597601 Zn\n0.394480 0.605520 0.750000 Zn\n0.941901 0.719510 0.902399 Zn\n0.605520 0.394480 0.250000 Zn\n0.794338 0.205662 0.750000 Fe\n0.205662 0.794338 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.530873 0.100977 0.709427 Si\n0.100977 0.530873 0.209427 Si\n0.518489 0.241829 0.102647 Si\n0.241829 0.518489 0.602647 Si\n0.899023 0.469127 0.790573 Si\n0.481511 0.758171 0.897353 Si\n0.758171 0.481511 0.397353 Si\n0.469127 0.899023 0.290573 Si\n0.834015 0.300284 0.330200 O\n0.956945 0.882607 0.416589 O\n0.458650 0.639394 0.087112 O\n0.882607 0.956945 0.916589 O\n0.251692 0.944106 0.323017 O\n0.059115 0.505487 0.625805 O\n0.639394 0.458650 0.587112 O\n0.055894 0.748308 0.176983 O\n0.940885 0.494513 0.374195 O\n0.633775 0.675821 0.266964 O\n0.043055 0.117393 0.583411 O\n0.748308 0.055894 0.676983 O\n0.494513 0.940885 0.874195 O\n0.300284 0.834015 0.830200 O\n0.675821 0.633775 0.766964 O\n0.944106 0.251692 0.823017 O\n0.903631 0.506460 0.933888 O\n0.366225 0.324179 0.733036 O\n0.493540 0.096369 0.566112 O\n0.324179 0.366225 0.233036 O\n0.505487 0.059115 0.125805 O\n0.117393 0.043055 0.083411 O\n0.506460 0.903631 0.433888 O\n0.541350 0.360606 0.912888 O\n0.096369 0.493540 0.066112 O\n0.360606 0.541350 0.412888 O\n0.699716 0.165985 0.169800 O\n0.165985 0.699716 0.669800 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 3.9862591370561966,
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"volume": 536.7454815145443,
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"formula_full": "Zn6 Fe4 Si8 O28",
"formula_reduced": "Zn3Fe2(Si2O7)2",
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"energy": -336.18016845,
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"spacegroup": 15
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{
"id": "mp-633403",
"created_at": "2022-09-04T14:39:08.035930Z",
"structure_string": "Cu6 As8\n1.0\n-1.767689 4.261728 9.347491\n1.767689 -4.261728 9.347491\n1.767689 4.261728 -9.347491\nCu As\n6 8\ndirect\n0.272058 0.431265 0.840792 Cu\n0.727942 0.568735 0.159208 Cu\n0.409527 0.568735 0.840792 Cu\n0.590473 0.431265 0.159208 Cu\n0.318944 0.318944 0.000000 Cu\n0.681056 0.681056 0.000000 Cu\n0.132102 0.838575 0.293528 As\n0.867898 0.161425 0.706472 As\n0.454953 0.161425 0.293528 As\n0.545047 0.838575 0.706472 As\n0.212957 0.000000 0.212957 As\n0.787043 0.000000 0.787043 As\n0.228410 0.728410 0.500000 As\n0.771590 0.271590 0.500000 As\n",
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"elements": [
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"density": 5.781172982420961,
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"volume": 281.67391772672545,
"volume_molar": 12.116285578364282,
"formula_full": "Cu6 As8",
"formula_reduced": "Cu3As4",
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"energy": -58.86132477,
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{
"id": "mp-1183637",
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"structure_string": "Ca1 Eu1 Mg2\n1.0\n0.000000 4.135779 4.135779\n4.135779 0.000000 4.135779\n4.135779 4.135779 0.000000\nCa Eu Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"formula_full": "Ca1 Eu1 Mg2",
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{
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"structure_string": "Ce1 Ga3 Ag1\n1.0\n4.345808 0.000000 0.000000\n0.000000 4.345808 0.000000\n2.172904 2.172904 5.412284\nCe Ga Ag\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.386717 0.386717 0.226566 Ga\n0.613283 0.613283 0.773434 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ag\n",
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"formula_full": "Ce1 Ga3 Ag1",
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{
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"structure_string": "Zn2 Pb2 O6\n1.0\n5.127300 -2.758393 0.000000\n5.127300 2.758393 0.000000\n3.643335 0.000000 4.541371\nZn Pb O\n2 2 6\ndirect\n0.500040 0.500040 0.500040 Zn\n0.000040 0.000040 0.000040 Zn\n0.782235 0.782235 0.782235 Pb\n0.282235 0.282235 0.282235 Pb\n0.596627 0.873917 0.196442 O\n0.196442 0.596627 0.873917 O\n0.873917 0.196442 0.596627 O\n0.696442 0.373917 0.096627 O\n0.096627 0.696442 0.373917 O\n0.373917 0.096627 0.696442 O\n",
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"volume": 128.45820493772405,
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"formula_full": "Zn2 Pb2 O6",
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{
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"structure_string": "Li2 Tl1 Cd1\n1.0\n-5.758943 5.879143 8.366931\n5.758943 -5.879143 8.366931\n5.758943 5.879143 -8.366931\nLi Tl Cd\n2 1 1\ndirect\n0.000000 0.251342 0.251342 Li\n0.000000 0.748658 0.748658 Li\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
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{
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"structure_string": "Fe10 O11 F9\n1.0\n15.309477 0.000000 0.000000\n0.000000 4.775961 0.000000\n0.000000 0.440926 4.755753\nFe O F\n10 11 9\ndirect\n0.307231 0.985237 0.994269 Fe\n0.102241 0.998553 0.000163 Fe\n0.897759 0.998553 0.000163 Fe\n0.692769 0.985237 0.994269 Fe\n0.500000 0.006790 0.954259 Fe\n0.199978 0.493348 0.495203 Fe\n0.800022 0.493348 0.495203 Fe\n0.000000 0.498649 0.501125 Fe\n0.605281 0.522062 0.540679 Fe\n0.394719 0.522062 0.540679 Fe\n0.599575 0.814156 0.806617 O\n0.400425 0.814156 0.806617 O\n0.295204 0.299858 0.702781 O\n0.099854 0.298124 0.696893 O\n0.900146 0.298124 0.696893 O\n0.704796 0.299858 0.702781 O\n0.500000 0.323646 0.683715 O\n0.297611 0.694830 0.306236 O\n0.099974 0.695623 0.301108 O\n0.900026 0.695623 0.301108 O\n0.702389 0.694830 0.306236 O\n0.199785 0.802859 0.809708 F\n0.000000 0.806696 0.809568 F\n0.800215 0.802859 0.809708 F\n0.500000 0.708379 0.296301 F\n0.200876 0.187236 0.191650 F\n0.799124 0.187236 0.191650 F\n0.000000 0.189031 0.190006 F\n0.402313 0.191516 0.187207 F\n0.597687 0.191516 0.187207 F\n",
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"formula_full": "Fe10 O11 F9",
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"total_magnetization": 49.0004439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.372000Z",
"spacegroup": 6
},
{
"id": "mp-29560",
"created_at": "2022-09-04T14:39:08.058588Z",
"structure_string": "La12 Si14 Br6\n1.0\n4.148780 0.000000 0.000000\n0.000000 11.887188 0.000000\n0.000000 0.000000 16.924627\nLa Si Br\n12 14 6\ndirect\n0.500000 0.342402 0.500000 La\n0.000000 0.657598 0.000000 La\n0.500000 0.357567 0.755833 La\n0.000000 0.642433 0.744167 La\n0.500000 0.357567 0.244167 La\n0.000000 0.642433 0.255833 La\n0.500000 0.064714 0.880196 La\n0.000000 0.935286 0.619804 La\n0.500000 0.064714 0.119804 La\n0.000000 0.935286 0.380196 La\n0.500000 0.357718 0.000000 La\n0.000000 0.642282 0.500000 La\n0.000000 0.152968 0.000000 Si\n0.500000 0.847032 0.500000 Si\n0.500000 0.566362 0.876644 Si\n0.000000 0.433638 0.623356 Si\n0.500000 0.566362 0.123356 Si\n0.000000 0.433638 0.376644 Si\n0.000000 0.254480 0.875530 Si\n0.500000 0.745520 0.624470 Si\n0.000000 0.254480 0.124470 Si\n0.500000 0.745520 0.375530 Si\n0.000000 0.458492 0.876315 Si\n0.500000 0.541508 0.623685 Si\n0.500000 0.541508 0.376315 Si\n0.000000 0.458492 0.123685 Si\n0.500000 0.108377 0.692134 Br\n0.000000 0.891623 0.807866 Br\n0.000000 0.137861 0.500000 Br\n0.500000 0.862139 0.000000 Br\n0.500000 0.108377 0.307866 Br\n0.000000 0.891623 0.192134 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"Si",
"Br"
],
"chemical_system": "Br-La-Si",
"density": 5.05215174762815,
"density_atomic": 0.038338166142884204,
"volume": 834.6773781703013,
"volume_molar": 15.707952064154082,
"formula_full": "La12 Si14 Br6",
"formula_reduced": "La6Si7Br3",
"formula_anonymous": "A3B6C7",
"energy": -181.99123372,
"energy_per_atom": -5.68722605375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.78123372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002272,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.333000Z",
"spacegroup": 59
}
]
}