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{
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"results": [
{
"id": "mp-1234857",
"created_at": "2022-09-04T14:44:21.551410Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.267889 -0.395201 1.195935\n0.651378 -0.188809 -8.930586\n-1.012957 -12.180854 -0.267812\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.903877 0.300117 0.917332 Mg\n0.449729 0.498740 0.840393 H\n0.998414 0.004772 0.720979 H\n0.515932 0.462083 0.264958 H\n0.038211 0.978816 0.248792 H\n0.402405 0.771364 0.944621 C\n0.854309 0.218366 0.547017 C\n0.749926 0.306123 0.086601 C\n0.077471 0.754141 0.440136 C\n0.583620 0.761712 0.802760 S\n0.041133 0.249135 0.666642 S\n0.491072 0.231901 0.209534 S\n0.944778 0.733762 0.305874 S\n0.627212 0.601664 0.811234 O\n0.133221 0.102657 0.672516 O\n0.397641 0.381842 0.225402 O\n0.882433 0.891950 0.291344 O\n0.838318 0.878215 0.800012 O\n0.257429 0.387012 0.639114 O\n0.275085 0.114831 0.175321 O\n0.697799 0.611712 0.330517 O\n0.422122 0.781427 0.724046 O\n0.841882 0.242339 0.765645 O\n0.601862 0.195148 0.303072 O\n0.151250 0.721477 0.222166 O\n0.397016 0.919783 0.956560 F\n0.753166 0.336792 0.536135 F\n0.849551 0.162158 0.064076 F\n0.156738 0.628796 0.462421 F\n0.153702 0.676606 0.954293 F\n0.664078 0.081363 0.566465 F\n0.946537 0.405252 0.131496 F\n0.282010 0.884912 0.430257 F\n0.521209 0.725940 0.022655 F\n0.025239 0.216721 0.456044 F\n0.270002 0.381107 0.883908 F\n0.891122 0.763547 0.524109 F\n",
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"formula_full": "Mg1 H4 C4 S4 O12 F12",
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"spacegroup": 1
},
{
"id": "mp-1101810",
"created_at": "2022-09-04T14:44:27.083065Z",
"structure_string": "Ge8 W4\n1.0\n3.493381 0.000000 0.000000\n0.000000 6.434183 0.000000\n0.000000 0.000000 8.622261\nGe W\n8 4\ndirect\n0.250000 0.865565 0.959537 Ge\n0.250000 0.365565 0.540463 Ge\n0.750000 0.134435 0.040463 Ge\n0.750000 0.634435 0.459537 Ge\n0.250000 0.937735 0.368004 Ge\n0.250000 0.437735 0.131996 Ge\n0.750000 0.062265 0.631996 Ge\n0.750000 0.562265 0.868004 Ge\n0.250000 0.250641 0.828864 W\n0.250000 0.750641 0.671136 W\n0.750000 0.749359 0.171136 W\n0.750000 0.249359 0.328864 W\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ge-W",
"density": 11.279837298750147,
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"volume": 193.80301439629744,
"volume_molar": 9.72590860339008,
"formula_full": "Ge8 W4",
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"updated_at": "2021-11-28T01:36:37.552000Z",
"spacegroup": 62
},
{
"id": "mp-22901",
"created_at": "2022-09-04T14:44:21.581831Z",
"structure_string": "K1 I1\n1.0\n4.346382 0.000000 0.000000\n0.000000 4.346382 0.000000\n0.000000 0.000000 4.346382\nK I\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 I\n",
"nsites": 2,
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"elements": [
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"density": 3.3572273466570497,
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"volume": 82.10766096114887,
"volume_molar": 24.723194589119768,
"formula_full": "K1 I1",
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"updated_at": "2021-11-28T01:36:39.125000Z",
"spacegroup": 221
},
{
"id": "mp-29699",
"created_at": "2022-09-04T14:44:24.638679Z",
"structure_string": "Ti2 Nb6 O12\n1.0\n5.378456 -4.006596 0.000000\n5.378456 4.006596 0.000000\n2.393806 0.000000 6.265006\nTi Nb O\n2 6 12\ndirect\n0.273809 0.273809 0.273809 Ti\n0.726191 0.726191 0.726191 Ti\n0.943990 0.117917 0.704700 Nb\n0.704700 0.943990 0.117917 Nb\n0.117917 0.704700 0.943990 Nb\n0.056010 0.882083 0.295300 Nb\n0.295300 0.056010 0.882083 Nb\n0.882083 0.295300 0.056010 Nb\n0.173051 0.570334 0.258471 O\n0.258471 0.173051 0.570334 O\n0.570334 0.258471 0.173051 O\n0.826949 0.429666 0.741529 O\n0.741529 0.826949 0.429666 O\n0.429666 0.741529 0.826949 O\n0.647885 0.033732 0.799042 O\n0.799042 0.647885 0.033732 O\n0.966268 0.200958 0.352115 O\n0.200958 0.352115 0.966268 O\n0.352115 0.966268 0.200958 O\n0.033732 0.799042 0.647885 O\n",
"nsites": 20,
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"elements": [
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"density": 5.197637440781128,
"density_atomic": 0.07407051010353397,
"volume": 270.0129912976768,
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"formula_full": "Ti2 Nb6 O12",
"formula_reduced": "TiNb3O6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:36:38.015000Z",
"spacegroup": 148
},
{
"id": "mp-1046323",
"created_at": "2022-09-04T14:44:28.887788Z",
"structure_string": "Ba2 Tl2 Sn3 O10\n1.0\n3.904395 0.000000 0.000000\n0.009740 3.929876 0.000000\n0.402518 0.752108 19.625020\nBa Tl Sn O\n2 2 3 10\ndirect\n0.175864 0.186250 0.706332 Ba\n0.734266 0.784706 0.294440 Ba\n0.717478 0.667744 0.559399 Tl\n0.233526 0.195266 0.440662 Tl\n0.239482 0.318469 0.163057 Sn\n0.654558 0.673352 0.837611 Sn\n0.704630 0.237423 0.002962 Sn\n0.737039 0.310674 0.196766 O\n0.238687 0.269661 0.336634 O\n0.239024 0.811919 0.197690 O\n0.735439 0.824952 0.454513 O\n0.642339 0.681251 0.939983 O\n0.658257 0.178064 0.804406 O\n0.691149 0.685981 0.663849 O\n0.158051 0.675042 0.802272 O\n0.222957 0.303665 0.546012 O\n0.235959 0.346048 0.060355 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-O-Sn-Tl",
"density": 6.614892553695784,
"density_atomic": 0.056455494813179165,
"volume": 301.1221503992816,
"volume_molar": 10.667058680343318,
"formula_full": "Ba2 Tl2 Sn3 O10",
"formula_reduced": "Ba2Tl2Sn3O10",
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"energy": -102.57000382,
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"updated_at": "2021-11-28T01:36:39.020000Z",
"spacegroup": 1
},
{
"id": "mp-1255599",
"created_at": "2022-09-04T14:44:20.620136Z",
"structure_string": "Mg14 Si8\n1.0\n6.397334 0.186670 1.305852\n0.089360 4.208070 -1.256378\n-1.369338 2.390466 15.347904\nMg Si\n14 8\ndirect\n0.179464 0.414126 0.893173 Mg\n0.725744 0.797858 0.654222 Mg\n0.956733 0.219837 0.511040 Mg\n0.077362 0.319705 0.698943 Mg\n0.703688 0.395614 0.861376 Mg\n0.049958 0.104859 0.294683 Mg\n0.534240 0.130064 0.331753 Mg\n0.441008 0.235940 0.542563 Mg\n0.411936 0.957565 0.977577 Mg\n0.904478 0.961184 0.988894 Mg\n0.622380 0.501894 0.073613 Mg\n0.104970 0.527258 0.110194 Mg\n0.245486 0.668724 0.414451 Mg\n0.738869 0.680433 0.430680 Mg\n0.784363 0.046894 0.162630 Si\n0.996004 0.876610 0.813379 Si\n0.497112 0.328367 0.715767 Si\n0.367410 0.582608 0.242977 Si\n0.395051 0.046176 0.158889 Si\n0.382313 0.863331 0.796886 Si\n0.123033 0.756239 0.582737 Si\n0.758383 0.588294 0.247204 Si\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.1308783907728484,
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"volume": 440.2542124854372,
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"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -63.569483000000005,
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"updated_at": "2021-11-28T01:36:34.666000Z",
"spacegroup": 8
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{
"id": "mp-1419188",
"created_at": "2022-09-04T14:44:20.761895Z",
"structure_string": "K4 Pb4 O8\n1.0\n6.588416 0.000000 0.000000\n-1.829458 6.883876 0.000000\n-0.487888 -3.776318 6.603506\nK Pb O\n4 4 8\ndirect\n0.469837 0.253490 0.995169 K\n0.016388 0.000085 0.742908 K\n0.530163 0.746510 0.004831 K\n0.983612 0.999915 0.257092 K\n0.932498 0.488301 0.740499 Pb\n0.067502 0.511699 0.259501 Pb\n0.507744 0.239012 0.500662 Pb\n0.492256 0.760988 0.499338 Pb\n0.687182 0.088727 0.400662 O\n0.312818 0.911273 0.599338 O\n0.277040 0.830523 0.198436 O\n0.722960 0.169477 0.801564 O\n0.286742 0.408278 0.569262 O\n0.713258 0.591722 0.430738 O\n0.709874 0.637596 0.794030 O\n0.290126 0.362404 0.205970 O\n",
"nsites": 16,
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"formula_full": "K4 Pb4 O8",
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{
"id": "mp-1187612",
"created_at": "2022-09-04T14:44:28.133255Z",
"structure_string": "Yb1 Cd2 In1\n1.0\n0.000000 3.650448 3.650448\n3.650448 0.000000 3.650448\n3.650448 3.650448 0.000000\nYb Cd In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 In\n",
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"volume": 97.29006527559741,
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"formula_full": "Yb1 Cd2 In1",
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{
"id": "mp-978853",
"created_at": "2022-09-04T14:44:20.796650Z",
"structure_string": "Sr1 Ge2 Ir2\n1.0\n-2.117349 2.117349 5.417803\n2.117349 -2.117349 5.417803\n2.117349 2.117349 -5.417803\nSr Ge Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.370150 0.370150 0.000000 Ge\n0.629850 0.629850 0.000000 Ge\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
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"density": 10.551184011364969,
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"formula_full": "Sr1 Ge2 Ir2",
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"spacegroup": 139
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{
"id": "mp-1114039",
"created_at": "2022-09-04T14:44:20.813852Z",
"structure_string": "K1 Rb2 Ga1 Br6\n1.0\n0.000000 5.714683 5.714683\n5.714683 0.000000 5.714683\n5.714683 5.714683 0.000000\nK Rb Ga Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.775202 0.224798 0.224798 Br\n0.224798 0.224798 0.775202 Br\n0.224798 0.775202 0.775202 Br\n0.224798 0.775202 0.224798 Br\n0.775202 0.224798 0.775202 Br\n0.775202 0.775202 0.224798 Br\n",
"nsites": 10,
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"volume": 373.25568354575404,
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"formula_full": "K1 Rb2 Ga1 Br6",
"formula_reduced": "KRb2GaBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.5208605,
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{
"id": "mp-1038976",
"created_at": "2022-09-04T14:44:20.861235Z",
"structure_string": "Ce1 Mg5\n1.0\n1.590900 -2.755519 0.000000\n1.590900 2.755519 0.000000\n0.000000 0.000000 16.136789\nCe Mg\n1 5\ndirect\n0.666667 0.333333 0.000000 Ce\n0.000000 0.000000 0.821234 Mg\n0.666667 0.333333 0.661784 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.338216 Mg\n0.000000 0.000000 0.178766 Mg\n",
"nsites": 6,
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{
"id": "mp-1074738",
"created_at": "2022-09-04T14:44:20.862040Z",
"structure_string": "Mg8 Si4\n1.0\n4.621584 0.000000 0.000000\n0.000000 6.142438 0.000000\n0.000000 0.000000 7.974263\nMg Si\n8 4\ndirect\n0.250000 0.766238 0.082291 Mg\n0.750000 0.233762 0.917709 Mg\n0.750000 0.733762 0.582291 Mg\n0.250000 0.266238 0.417709 Mg\n0.250000 0.995522 0.741931 Mg\n0.750000 0.004478 0.258069 Mg\n0.750000 0.504478 0.241931 Mg\n0.250000 0.495522 0.758069 Mg\n0.250000 0.258569 0.083670 Si\n0.750000 0.741431 0.916330 Si\n0.750000 0.241431 0.583670 Si\n0.250000 0.758569 0.416330 Si\n",
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"density": 2.2503847922282443,
"density_atomic": 0.05301015308973213,
"volume": 226.37172882121624,
"volume_molar": 11.36035345871594,
"formula_full": "Mg8 Si4",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -34.21975855,
"energy_per_atom": -2.8516465458333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.50375855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.698000Z",
"spacegroup": 62
}
]
}