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{
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"results": [
{
"id": "mp-676752",
"created_at": "2022-09-04T14:40:08.461005Z",
"structure_string": "Li20 Fe10 Cl40\n1.0\n7.270667 0.000000 0.000000\n3.628297 6.441935 0.000000\n3.014692 2.511479 29.980363\nLi Fe Cl\n20 10 40\ndirect\n0.445021 0.609885 0.009207 Li\n0.001444 0.491157 0.006054 Li\n0.807868 0.303736 0.100622 Li\n0.106070 0.089077 0.202016 Li\n0.399121 0.898512 0.300530 Li\n0.706048 0.688999 0.406246 Li\n0.990176 0.011474 0.499461 Li\n0.003365 0.496876 0.498151 Li\n0.106914 0.629748 0.677310 Li\n0.273225 0.359587 0.594205 Li\n0.602799 0.592277 0.695563 Li\n0.606264 0.107671 0.696662 Li\n0.805100 0.290347 0.595173 Li\n0.705677 0.218626 0.892249 Li\n0.874820 0.962152 0.798632 Li\n0.190402 0.208214 0.907332 Li\n0.204969 0.697019 0.902061 Li\n0.484313 0.935010 0.571743 Li\n0.083874 0.512623 0.782235 Li\n0.683787 0.117153 0.984475 Li\n0.805049 0.791503 0.105785 Fe\n0.284872 0.308585 0.103777 Fe\n0.602115 0.097538 0.201235 Fe\n0.897996 0.901852 0.299299 Fe\n0.204144 0.689046 0.399265 Fe\n0.399648 0.399206 0.299846 Fe\n0.488553 0.504429 0.493799 Fe\n0.097897 0.097035 0.699446 Fe\n0.414760 0.884780 0.804047 Fe\n0.682924 0.709595 0.895887 Fe\n0.672682 0.651174 0.053037 Cl\n0.954915 0.451220 0.149786 Cl\n0.142334 0.647950 0.055073 Cl\n0.150977 0.174619 0.055192 Cl\n0.457286 0.417451 0.150030 Cl\n0.272932 0.242938 0.248710 Cl\n0.454548 0.957102 0.150401 Cl\n0.560266 0.056464 0.343587 Cl\n0.747559 0.243784 0.250548 Cl\n0.645307 0.147103 0.059236 Cl\n0.930633 0.955053 0.152732 Cl\n0.741932 0.779544 0.250743 Cl\n0.060305 0.013805 0.347796 Cl\n0.880694 0.827797 0.444832 Cl\n0.054479 0.555434 0.346330 Cl\n0.238901 0.747371 0.253678 Cl\n0.165548 0.655794 0.542041 Cl\n0.355029 0.834890 0.446294 Cl\n0.527346 0.553762 0.349474 Cl\n0.342654 0.366375 0.447887 Cl\n0.661205 0.615145 0.545811 Cl\n0.450886 0.440564 0.651111 Cl\n0.632326 0.164185 0.549400 Cl\n0.825881 0.356979 0.453391 Cl\n0.957186 0.439765 0.653272 Cl\n0.770383 0.249390 0.745103 Cl\n0.140990 0.168814 0.551918 Cl\n0.938316 0.974473 0.651798 Cl\n0.273981 0.203303 0.749832 Cl\n0.068606 0.038350 0.849168 Cl\n0.366437 0.847076 0.944463 Cl\n0.238946 0.749958 0.751857 Cl\n0.553724 0.048000 0.849767 Cl\n0.435375 0.948433 0.655679 Cl\n0.544134 0.559039 0.849628 Cl\n0.747548 0.757606 0.754428 Cl\n0.861751 0.826210 0.945256 Cl\n0.840818 0.350029 0.948204 Cl\n0.033486 0.555754 0.856877 Cl\n0.367478 0.348583 0.948320 Cl\n",
"nsites": 70,
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"elements": [
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"Fe",
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],
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"density": 2.5015665721220572,
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"volume": 1404.1951852255493,
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"formula_full": "Li20 Fe10 Cl40",
"formula_reduced": "Li2FeCl4",
"formula_anonymous": "AB2C4",
"energy": -300.45908688000003,
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"updated_at": "2021-11-28T01:34:47.814000Z",
"spacegroup": 1
},
{
"id": "mp-1097307",
"created_at": "2022-09-04T14:45:59.227131Z",
"structure_string": "Zr2 Pt1 Au1\n1.0\n-5.209557 6.245909 8.451520\n5.209557 -6.245909 8.451520\n5.209557 6.245909 -8.451520\nZr Pt Au\n2 1 1\ndirect\n0.000000 0.232832 0.232832 Zr\n0.000000 0.767168 0.767168 Zr\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"density": 0.8672549497268361,
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"volume": 1099.9963941754095,
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"formula_full": "Zr2 Pt1 Au1",
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"formula_anonymous": "ABC2",
"energy": -17.16901669,
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"updated_at": "2021-11-28T01:37:17.064000Z",
"spacegroup": 71
},
{
"id": "mp-973410",
"created_at": "2022-09-04T14:44:28.090474Z",
"structure_string": "Nd2 Al4 Cu18\n1.0\n-5.075493 5.075493 3.305907\n5.075493 -5.075493 3.305907\n5.075493 5.075493 -3.305907\nNd Al Cu\n2 4 18\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.625000 0.875000 0.250000 Al\n0.625000 0.375000 0.750000 Al\n0.625000 0.375000 0.250000 Al\n0.125000 0.375000 0.750000 Al\n0.900881 0.571001 0.084388 Cu\n0.486613 0.816493 0.915612 Cu\n0.763387 0.178999 0.829880 Cu\n0.349119 0.933507 0.170120 Cu\n0.428999 0.099119 0.915612 Cu\n0.183507 0.513387 0.084388 Cu\n0.821001 0.236613 0.170120 Cu\n0.066493 0.650881 0.829880 Cu\n0.349119 0.178999 0.415612 Cu\n0.763387 0.933507 0.584388 Cu\n0.486613 0.571001 0.670120 Cu\n0.900881 0.816493 0.329880 Cu\n0.821001 0.650881 0.584388 Cu\n0.066493 0.236613 0.415612 Cu\n0.428999 0.513387 0.329880 Cu\n0.183507 0.099119 0.670120 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
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"density": 7.508097179854219,
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"volume": 340.64897749482014,
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"formula_full": "Nd2 Al4 Cu18",
"formula_reduced": "NdAl2Cu9",
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},
{
"id": "mp-1111216",
"created_at": "2022-09-04T14:47:20.247406Z",
"structure_string": "K2 Rb1 Er1 Cl6\n1.0\n0.000000 5.707125 5.707125\n5.707125 0.000000 5.707125\n5.707125 5.707125 0.000000\nK Rb Er Cl\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 Rb\n0.000000 0.000000 0.000000 Er\n0.771421 0.228579 0.228579 Cl\n0.228579 0.228579 0.771421 Cl\n0.228579 0.771421 0.771421 Cl\n0.228579 0.771421 0.228579 Cl\n0.771421 0.228579 0.771421 Cl\n0.771421 0.771421 0.228579 Cl\n",
"nsites": 10,
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"elements": [
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"Er",
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],
"chemical_system": "Cl-Er-K-Rb",
"density": 2.42817212800506,
"density_atomic": 0.026897867508634436,
"volume": 371.77668440778507,
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"formula_full": "K2 Rb1 Er1 Cl6",
"formula_reduced": "K2RbErCl6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:38:05.229000Z",
"spacegroup": 225
},
{
"id": "mp-20294",
"created_at": "2022-09-04T14:46:27.532956Z",
"structure_string": "Ce1 In5 Rh1\n1.0\n4.709358 0.000000 0.000000\n0.000000 4.709358 0.000000\n0.000000 0.000000 7.592679\nCe In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.696812 In\n0.000000 0.500000 0.303188 In\n0.500000 0.000000 0.303188 In\n0.000000 0.500000 0.696812 In\n0.000000 0.000000 0.500000 Rh\n",
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"formula_full": "Ce1 In5 Rh1",
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},
{
"id": "mp-1210710",
"created_at": "2022-09-04T14:48:01.929969Z",
"structure_string": "Rb8 Ta4 Cu4 Se8\n1.0\n5.649379 0.000000 0.000000\n2.824689 6.289533 0.000000\n2.824689 0.000000 22.865906\nRb Ta Cu Se\n8 4 4 8\ndirect\n0.617879 0.262993 0.590319 Rb\n0.791802 0.737007 0.590319 Rb\n0.119127 0.262993 0.409681 Rb\n0.132121 0.237007 0.909681 Rb\n0.471191 0.737007 0.409681 Rb\n0.958198 0.762993 0.909681 Rb\n0.630873 0.237007 0.090319 Rb\n0.278809 0.762993 0.090319 Rb\n0.875000 0.250000 0.250000 Ta\n0.875000 0.750000 0.250000 Ta\n0.875000 0.250000 0.750000 Ta\n0.375000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Cu\n0.375000 0.750000 0.250000 Cu\n0.375000 0.250000 0.750000 Cu\n0.875000 0.750000 0.750000 Cu\n0.108938 0.221460 0.151788 Se\n0.739274 0.778540 0.151788 Se\n0.669601 0.221460 0.848212 Se\n0.641062 0.278540 0.348212 Se\n0.482186 0.778540 0.848212 Se\n0.010726 0.721460 0.348212 Se\n0.080399 0.278540 0.651788 Se\n0.267814 0.721460 0.651788 Se\n",
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{
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{
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{
"id": "mp-801464",
"created_at": "2022-09-04T14:39:24.702540Z",
"structure_string": "Li3 V4 O7 F5\n1.0\n5.130969 0.000000 0.000000\n-2.425408 -4.772917 0.000000\n0.189828 2.761597 -8.449539\nLi V O F\n3 4 7 5\ndirect\n0.464305 0.607329 0.154073 Li\n0.934944 0.561185 0.655637 Li\n0.705890 0.595878 0.898451 Li\n0.492491 0.008440 0.503585 V\n0.069975 0.044572 0.000893 V\n0.795132 0.061901 0.263737 V\n0.238255 0.973585 0.760311 V\n0.066113 0.105523 0.817776 O\n0.572452 0.131958 0.313024 O\n0.437316 0.116325 0.066816 O\n0.995560 0.494113 0.869162 O\n0.991909 0.498283 0.125227 O\n0.051147 0.895969 0.429700 O\n0.415306 0.896246 0.682387 O\n0.519347 0.531487 0.359368 F\n0.933533 0.110517 0.570977 F\n0.559369 0.849210 0.944206 F\n0.903152 0.889231 0.174371 F\n0.511179 0.504748 0.629425 F\n",
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{
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{
"id": "mp-567734",
"created_at": "2022-09-04T14:45:14.111686Z",
"structure_string": "Al4 As12 Se16 Cl16\n1.0\n6.602813 10.637104 0.000000\n-6.602813 10.637104 0.000000\n0.000000 8.703165 11.583344\nAl As Se Cl\n4 12 16 16\ndirect\n0.231526 0.311742 0.419948 Al\n0.311742 0.231526 0.919948 Al\n0.768474 0.688258 0.580052 Al\n0.688258 0.768474 0.080052 Al\n0.701069 0.071532 0.614136 As\n0.928468 0.298931 0.885864 As\n0.376591 0.795832 0.551106 As\n0.298931 0.928468 0.385864 As\n0.795832 0.376591 0.051106 As\n0.204168 0.623409 0.948894 As\n0.160188 0.640894 0.576443 As\n0.640894 0.160188 0.076443 As\n0.623409 0.204168 0.448894 As\n0.839812 0.359106 0.423557 As\n0.071532 0.701069 0.114136 As\n0.359106 0.839812 0.923557 As\n0.147628 0.937884 0.585813 Se\n0.200801 0.981667 0.833049 Se\n0.018333 0.799199 0.666951 Se\n0.221847 0.792663 0.380997 Se\n0.799199 0.018333 0.166951 Se\n0.595101 0.339558 0.122311 Se\n0.981667 0.200801 0.333049 Se\n0.207337 0.778153 0.119003 Se\n0.792663 0.221847 0.880997 Se\n0.852372 0.062116 0.414187 Se\n0.660442 0.404899 0.377689 Se\n0.778153 0.207337 0.619003 Se\n0.062116 0.852372 0.914187 Se\n0.937884 0.147628 0.085813 Se\n0.404899 0.660442 0.877689 Se\n0.339558 0.595101 0.622311 Se\n0.944864 0.701384 0.432229 Cl\n0.323107 0.436488 0.399780 Cl\n0.803445 0.625445 0.734535 Cl\n0.374555 0.196555 0.765465 Cl\n0.879391 0.638032 0.055491 Cl\n0.563512 0.676893 0.100220 Cl\n0.638032 0.879391 0.555491 Cl\n0.298616 0.055136 0.067771 Cl\n0.120609 0.361968 0.944509 Cl\n0.055136 0.298616 0.567771 Cl\n0.701384 0.944864 0.932229 Cl\n0.625445 0.803445 0.234535 Cl\n0.436488 0.323107 0.899780 Cl\n0.676893 0.563512 0.600220 Cl\n0.361968 0.120609 0.444509 Cl\n0.196555 0.374555 0.265465 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Al",
"As",
"Se",
"Cl"
],
"chemical_system": "Al-As-Cl-Se",
"density": 2.895895612638831,
"density_atomic": 0.029500194848532214,
"volume": 1627.1078969632042,
"volume_molar": 20.41390164004165,
"formula_full": "Al4 As12 Se16 Cl16",
"formula_reduced": "AlAs3(SeCl)4",
"formula_anonymous": "AB3C4D4",
"energy": -205.99664318000004,
"energy_per_atom": -4.291596732916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.62064318,
"band_gap": 2.3258,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.631000Z",
"spacegroup": 15
},
{
"id": "mp-7709",
"created_at": "2022-09-04T14:39:33.701988Z",
"structure_string": "Zn4 F8\n1.0\n4.761767 0.000000 0.000000\n0.000000 5.248749 0.000000\n0.000000 0.000000 5.782718\nZn F\n4 8\ndirect\n0.500000 0.750000 0.661127 Zn\n0.000000 0.250000 0.838873 Zn\n0.500000 0.250000 0.338873 Zn\n0.000000 0.750000 0.161127 Zn\n0.729746 0.080632 0.613734 F\n0.229746 0.919368 0.886266 F\n0.770254 0.580632 0.886266 F\n0.270254 0.419368 0.613734 F\n0.729746 0.580632 0.386266 F\n0.229746 0.419368 0.113734 F\n0.770254 0.080632 0.113734 F\n0.270254 0.919368 0.386266 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zn",
"F"
],
"chemical_system": "F-Zn",
"density": 4.752236599195301,
"density_atomic": 0.08302813564751949,
"volume": 144.52932016857235,
"volume_molar": 7.25313258335208,
"formula_full": "Zn4 F8",
"formula_reduced": "ZnF2",
"formula_anonymous": "AB2",
"energy": -51.49817333,
"energy_per_atom": -4.291514444166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.80217333,
"band_gap": 3.5604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.155000Z",
"spacegroup": 60
}
]
}