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{
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{
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{
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"structure_string": "Ta1 Tl3 Se4\n1.0\n-4.031620 4.031620 4.031620\n4.031620 -4.031620 4.031620\n4.031620 4.031620 -4.031620\nTa Tl Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.346457 0.000000 0.000000 Se\n0.000000 0.346457 0.000000 Se\n0.000000 0.000000 0.346457 Se\n0.653543 0.653543 0.653543 Se\n",
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{
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"structure_string": "Mn1 Ir1\n1.0\n2.662949 0.000000 0.000000\n0.000000 2.662949 0.000000\n0.000000 0.000000 3.664448\nMn Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-547017",
"created_at": "2022-09-04T14:41:01.675198Z",
"structure_string": "Li1 Al1 As2 O7\n1.0\n4.072183 3.342319 0.000000\n-4.072183 3.342319 0.000000\n0.000000 1.150164 4.564726\nLi Al As O\n1 1 2 7\ndirect\n0.246152 0.753848 0.000000 Li\n0.622061 0.377939 0.000000 Al\n0.747615 0.820936 0.405572 As\n0.179064 0.252385 0.594428 As\n0.851150 0.637992 0.159404 O\n0.339672 0.451901 0.268021 O\n0.927855 0.376220 0.738543 O\n0.057715 0.942285 0.500000 O\n0.548099 0.660328 0.731979 O\n0.623780 0.072145 0.261457 O\n0.362008 0.148850 0.840596 O\n",
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{
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"created_at": "2022-09-04T14:40:54.528648Z",
"structure_string": "Fe2 Hg2 O4 F10\n1.0\n3.883373 0.000000 0.000000\n0.000000 7.206740 0.000000\n0.000000 0.000000 9.520427\nFe Hg O F\n2 2 4 10\ndirect\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.908603 0.212102 O\n0.000000 0.091397 0.787898 O\n0.000000 0.591397 0.712102 O\n0.000000 0.408603 0.287898 O\n0.500000 0.023188 0.295020 F\n0.500000 0.976812 0.704980 F\n0.500000 0.476812 0.795020 F\n0.500000 0.523188 0.204980 F\n0.500000 0.732096 0.486199 F\n0.500000 0.267904 0.513801 F\n0.500000 0.767904 0.986199 F\n0.500000 0.232096 0.013801 F\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n",
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"volume": 266.4430449820914,
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{
"id": "mp-558816",
"created_at": "2022-09-04T14:40:52.391911Z",
"structure_string": "Rb4 Bi4 Mo8 O32\n1.0\n12.312748 0.000000 0.000000\n0.000000 5.378336 0.000000\n0.000000 0.456374 11.809818\nRb Bi Mo O\n4 4 8 32\ndirect\n0.375531 0.016652 0.621608 Rb\n0.124469 0.516652 0.621608 Rb\n0.875531 0.483348 0.378392 Rb\n0.624469 0.983348 0.378392 Rb\n0.875709 0.509030 0.879273 Bi\n0.375709 0.990970 0.120727 Bi\n0.124291 0.490970 0.120727 Bi\n0.624291 0.009030 0.879273 Bi\n0.145770 0.995848 0.341886 Mo\n0.113113 0.023395 0.887437 Mo\n0.886887 0.976605 0.112563 Mo\n0.386887 0.523395 0.887437 Mo\n0.854230 0.004152 0.658114 Mo\n0.354230 0.495848 0.341886 Mo\n0.613113 0.476605 0.112563 Mo\n0.645770 0.504152 0.658114 Mo\n0.803996 0.844583 0.001135 O\n0.540268 0.748388 0.050757 O\n0.935624 0.757662 0.730513 O\n0.709929 0.684317 0.777831 O\n0.051522 0.815523 0.418609 O\n0.435624 0.742338 0.269487 O\n0.695685 0.577620 0.222027 O\n0.195685 0.922380 0.777973 O\n0.551522 0.684477 0.581391 O\n0.696004 0.344583 0.001135 O\n0.024887 0.259008 0.823810 O\n0.564376 0.257662 0.730513 O\n0.459732 0.251612 0.949243 O\n0.975113 0.740992 0.176190 O\n0.448478 0.315523 0.418609 O\n0.524887 0.240992 0.176190 O\n0.303996 0.655417 0.998865 O\n0.773614 0.842399 0.560337 O\n0.290071 0.315683 0.222169 O\n0.790071 0.184317 0.777831 O\n0.726386 0.342399 0.560337 O\n0.273614 0.657601 0.439663 O\n0.959732 0.248388 0.050757 O\n0.804315 0.077620 0.222027 O\n0.196004 0.155417 0.998865 O\n0.226386 0.157601 0.439663 O\n0.304315 0.422380 0.777973 O\n0.948478 0.184477 0.581391 O\n0.475113 0.759008 0.823810 O\n0.064376 0.242338 0.269487 O\n0.209929 0.815683 0.222169 O\n0.040268 0.751612 0.949243 O\n",
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{
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"structure_string": "Ca4 Si10 N16\n1.0\n2.818804 7.216433 0.000000\n-2.818804 7.216433 0.000000\n0.000000 3.643896 9.046869\nCa Si N\n4 10 16\ndirect\n0.356285 0.861995 0.303379 Ca\n0.861995 0.356285 0.803379 Ca\n0.765091 0.236928 0.497520 Ca\n0.236928 0.765091 0.997520 Ca\n0.857800 0.853426 0.373598 Si\n0.853426 0.857800 0.873598 Si\n0.570432 0.154515 0.131892 Si\n0.154515 0.570432 0.631892 Si\n0.250956 0.257524 0.436895 Si\n0.257524 0.250956 0.936895 Si\n0.965223 0.546006 0.181865 Si\n0.546006 0.965223 0.681865 Si\n0.862959 0.252397 0.146885 Si\n0.252397 0.862959 0.646885 Si\n0.278553 0.312422 0.083986 N\n0.312422 0.278553 0.583986 N\n0.786176 0.475746 0.227202 N\n0.475746 0.786176 0.727202 N\n0.847741 0.820146 0.564735 N\n0.820146 0.847741 0.064735 N\n0.977930 0.984467 0.282479 N\n0.984467 0.977930 0.782479 N\n0.550876 0.055768 0.324010 N\n0.055768 0.550876 0.824010 N\n0.037170 0.553408 0.330281 N\n0.553408 0.037170 0.830281 N\n0.139474 0.117839 0.503210 N\n0.117839 0.139474 0.003210 N\n0.348330 0.625216 0.570164 N\n0.625216 0.348330 0.070164 N\n",
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{
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{
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},
{
"id": "mp-565",
"created_at": "2022-09-04T14:40:58.916897Z",
"structure_string": "Sn4 Rh2\n1.0\n-3.248778 3.248778 2.895243\n3.248778 -3.248778 2.895243\n3.248778 3.248778 -2.895243\nSn Rh\n4 2\ndirect\n0.662015 0.162015 0.824030 Sn\n0.162015 0.337985 0.500000 Sn\n0.837985 0.662015 0.500000 Sn\n0.337985 0.837985 0.175970 Sn\n0.750000 0.750000 0.000000 Rh\n0.250000 0.250000 0.000000 Rh\n",
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"elements": [
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],
"chemical_system": "Rh-Sn",
"density": 9.24673692100415,
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"volume": 122.2320463830842,
"volume_molar": 12.268309811696364,
"formula_full": "Sn4 Rh2",
"formula_reduced": "Sn2Rh",
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"updated_at": "2021-11-28T01:35:12.487000Z",
"spacegroup": 140
},
{
"id": "mp-1200059",
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"structure_string": "Ga22 N2 O34\n1.0\n2.965632 -5.136625 0.000000\n2.965632 5.136625 0.000000\n0.000000 0.000000 23.726909\nGa N O\n22 2 34\ndirect\n0.831982 0.168018 0.393017 Ga\n0.831982 0.663964 0.393017 Ga\n0.336036 0.168018 0.393017 Ga\n0.168018 0.831982 0.606983 Ga\n0.168018 0.336036 0.606983 Ga\n0.663964 0.831982 0.606983 Ga\n0.168018 0.831982 0.893017 Ga\n0.168018 0.336036 0.893017 Ga\n0.663964 0.831982 0.893017 Ga\n0.831982 0.168018 0.106983 Ga\n0.831982 0.663964 0.106983 Ga\n0.336036 0.168018 0.106983 Ga\n0.333333 0.666667 0.475799 Ga\n0.666667 0.333333 0.524201 Ga\n0.666667 0.333333 0.975799 Ga\n0.333333 0.666667 0.024201 Ga\n0.333333 0.666667 0.325513 Ga\n0.666667 0.333333 0.674487 Ga\n0.666667 0.333333 0.825513 Ga\n0.333333 0.666667 0.174487 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n0.157272 0.842728 0.450199 O\n0.157272 0.314543 0.450199 O\n0.685457 0.842728 0.450199 O\n0.842728 0.157272 0.549801 O\n0.842728 0.685457 0.549801 O\n0.314543 0.157272 0.549801 O\n0.842728 0.157272 0.950199 O\n0.842728 0.685457 0.950199 O\n0.314543 0.157272 0.950199 O\n0.157272 0.842728 0.049801 O\n0.157272 0.314543 0.049801 O\n0.685457 0.842728 0.049801 O\n0.501910 0.498090 0.354719 O\n0.501910 0.003820 0.354719 O\n0.996180 0.498090 0.354719 O\n0.498090 0.501910 0.645281 O\n0.498090 0.996180 0.645281 O\n0.003820 0.501910 0.645281 O\n0.498090 0.501910 0.854719 O\n0.498090 0.996180 0.854719 O\n0.003820 0.501910 0.854719 O\n0.501910 0.498090 0.145281 O\n0.501910 0.003820 0.145281 O\n0.996180 0.498090 0.145281 O\n0.666667 0.333333 0.443589 O\n0.333333 0.666667 0.556411 O\n0.333333 0.666667 0.943589 O\n0.666667 0.333333 0.056411 O\n0.000000 0.000000 0.359162 O\n0.000000 0.000000 0.640838 O\n0.000000 0.000000 0.859162 O\n0.000000 0.000000 0.140838 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n",
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"elements": [
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],
"chemical_system": "Ga-N-O",
"density": 4.837493062393631,
"density_atomic": 0.08023460389718924,
"volume": 722.8801188365042,
"volume_molar": 7.505665221101648,
"formula_full": "Ga22 N2 O34",
"formula_reduced": "Ga11NO17",
"formula_anonymous": "AB11C17",
"energy": -362.24818553,
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"formation_energy": null,
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"energy_uncorrected": -338.89018553,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:08.627000Z",
"spacegroup": 194
}
]
}