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{
"id": "mp-1215531",
"created_at": "2022-09-04T14:42:49.816778Z",
"structure_string": "Zn3 Cd1 Se4\n1.0\n-2.927105 -2.927105 0.000000\n-2.929935 2.929935 -5.863670\n2.929935 -2.929935 -5.863670\nZn Cd Se\n3 1 4\ndirect\n0.000000 0.999816 0.999816 Zn\n0.500000 0.999092 0.500652 Zn\n0.500000 0.500652 0.999092 Zn\n0.000000 0.501139 0.501139 Cd\n0.500000 0.363241 0.363241 Se\n0.000000 0.369821 0.891467 Se\n0.000000 0.891467 0.369821 Se\n0.500000 0.874771 0.874771 Se\n",
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"elements": [
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"density": 5.155139727468973,
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{
"id": "mp-759772",
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"structure_string": "Sr8 V4 C4 O12 F20\n1.0\n8.961467 0.000000 0.000000\n0.000000 5.619305 0.000000\n0.000000 3.608122 13.458191\nSr V C O F\n8 4 4 12 20\ndirect\n0.892956 0.693194 0.094967 Sr\n0.356869 0.692077 0.086615 Sr\n0.856869 0.307923 0.413385 Sr\n0.392956 0.306806 0.405033 Sr\n0.607044 0.693194 0.594967 Sr\n0.143131 0.692077 0.586615 Sr\n0.643131 0.307923 0.913385 Sr\n0.107044 0.306806 0.905033 Sr\n0.871886 0.197507 0.670141 V\n0.371886 0.802493 0.829859 V\n0.628114 0.197507 0.170141 V\n0.128114 0.802493 0.329859 V\n0.375842 0.182198 0.636313 C\n0.875842 0.817802 0.863687 C\n0.124158 0.182198 0.136313 C\n0.624158 0.817802 0.363687 C\n0.379841 0.412145 0.583338 O\n0.370571 0.138546 0.731605 O\n0.877265 0.992143 0.909766 O\n0.120159 0.412145 0.083338 O\n0.377265 0.007857 0.590234 O\n0.870571 0.861454 0.768395 O\n0.129429 0.138546 0.231605 O\n0.622735 0.992143 0.409766 O\n0.879841 0.587855 0.916662 O\n0.122735 0.007857 0.090234 O\n0.629429 0.861454 0.268395 O\n0.620159 0.587855 0.416662 O\n0.962068 0.670118 0.271440 F\n0.283160 0.665402 0.263480 F\n0.128819 0.469563 0.434910 F\n0.628820 0.530437 0.065090 F\n0.512586 0.921796 0.914195 F\n0.717619 0.103293 0.585671 F\n0.783160 0.334598 0.236520 F\n0.462068 0.329882 0.228560 F\n0.217619 0.896707 0.914329 F\n0.012586 0.078204 0.585805 F\n0.987414 0.921796 0.414195 F\n0.782381 0.103293 0.085671 F\n0.537932 0.670118 0.771440 F\n0.216840 0.665402 0.763480 F\n0.282381 0.896707 0.414329 F\n0.487414 0.078204 0.085805 F\n0.371181 0.469563 0.934910 F\n0.871181 0.530437 0.565090 F\n0.716840 0.334598 0.736520 F\n0.037932 0.329882 0.728560 F\n",
"nsites": 48,
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"elements": [
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"C",
"O",
"F"
],
"chemical_system": "C-F-O-Sr-V",
"density": 3.735885392529294,
"density_atomic": 0.0708260195448704,
"volume": 677.7170354687314,
"volume_molar": 8.50272371467211,
"formula_full": "Sr8 V4 C4 O12 F20",
"formula_reduced": "Sr2VCO3F5",
"formula_anonymous": "ABC2D3E5",
"energy": -341.8018078,
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"band_gap": 3.765,
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"updated_at": "2021-11-28T01:35:51.946000Z",
"spacegroup": 14
},
{
"id": "mp-9751",
"created_at": "2022-09-04T14:42:52.081223Z",
"structure_string": "Al4 Ge4 O14\n1.0\n3.912178 3.639569 0.000000\n-3.912178 3.639569 0.000000\n0.000000 3.460183 9.182893\nAl Ge O\n4 4 14\ndirect\n0.408457 0.253899 0.977874 Al\n0.746101 0.591543 0.522126 Al\n0.591543 0.746101 0.022126 Al\n0.253899 0.408457 0.477874 Al\n0.486929 0.989890 0.705682 Ge\n0.010110 0.513071 0.794318 Ge\n0.513071 0.010110 0.294318 Ge\n0.989890 0.486929 0.205682 Ge\n0.559244 0.014452 0.871972 O\n0.985548 0.440756 0.628028 O\n0.440756 0.985548 0.128028 O\n0.014452 0.559244 0.371972 O\n0.484084 0.314140 0.601127 O\n0.685860 0.515916 0.898873 O\n0.515916 0.685860 0.398873 O\n0.314140 0.484084 0.101127 O\n0.836946 0.163054 0.250000 O\n0.163054 0.836946 0.750000 O\n0.850270 0.715514 0.103515 O\n0.284486 0.149730 0.396485 O\n0.149730 0.284486 0.896485 O\n0.715514 0.850270 0.603515 O\n",
"nsites": 22,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Al-Ge-O",
"density": 3.9527090647187877,
"density_atomic": 0.08412878125245858,
"volume": 261.5038477020261,
"volume_molar": 7.158240818832744,
"formula_full": "Al4 Ge4 O14",
"formula_reduced": "Al2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -162.19795001,
"energy_per_atom": -7.372634091363636,
"energy_above_hull": null,
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"band_gap": 3.4098,
"is_gap_direct": true,
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"total_magnetization": 0.0017464,
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"updated_at": "2021-11-28T01:35:54.940000Z",
"spacegroup": 15
},
{
"id": "mp-7848",
"created_at": "2022-09-04T14:42:47.570388Z",
"structure_string": "Al1 P1 O4\n1.0\n-2.541620 2.541620 3.726122\n2.541620 -2.541620 3.726122\n2.541620 2.541620 -3.726122\nAl P O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 P\n0.863338 0.224809 0.823242 O\n0.775191 0.598433 0.638528 O\n0.401567 0.040096 0.176758 O\n0.959904 0.136662 0.361472 O\n",
"nsites": 6,
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"elements": [
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"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 2.103308279767517,
"density_atomic": 0.0623179201043654,
"volume": 96.2804918705831,
"volume_molar": 9.663577908111453,
"formula_full": "Al1 P1 O4",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -47.67552595,
"energy_per_atom": -7.945920991666667,
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"band_gap": 5.669599999999999,
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"updated_at": "2021-11-28T01:35:53.796000Z",
"spacegroup": 82
},
{
"id": "mp-1201119",
"created_at": "2022-09-04T14:42:50.972735Z",
"structure_string": "Ga4 H24 C8 Se4 I12\n1.0\n13.075353 0.000000 0.000000\n0.000000 7.881552 0.000000\n0.000000 5.406141 11.542133\nGa H C Se I\n4 24 8 4 12\ndirect\n0.701200 0.768413 0.360534 Ga\n0.798800 0.768413 0.860534 Ga\n0.298800 0.231587 0.639466 Ga\n0.201200 0.231587 0.139466 Ga\n0.640949 0.266944 0.344516 H\n0.859051 0.266944 0.844516 H\n0.359051 0.733056 0.655484 H\n0.140949 0.733056 0.155484 H\n0.687280 0.378679 0.198046 H\n0.812720 0.378679 0.698046 H\n0.312720 0.621321 0.801954 H\n0.187280 0.621321 0.301954 H\n0.602924 0.179098 0.240080 H\n0.897076 0.179098 0.740080 H\n0.397076 0.820902 0.759920 H\n0.102924 0.820902 0.259920 H\n0.869967 0.001823 0.162489 H\n0.630033 0.001823 0.662489 H\n0.130033 0.998177 0.837511 H\n0.369967 0.998177 0.337511 H\n0.895686 0.241340 0.135829 H\n0.604314 0.241340 0.635829 H\n0.104314 0.758660 0.864171 H\n0.395686 0.758660 0.364171 H\n0.772766 0.177610 0.097113 H\n0.727234 0.177610 0.597113 H\n0.227234 0.822390 0.902887 H\n0.272766 0.822390 0.402887 H\n0.663661 0.245968 0.268156 C\n0.836339 0.245968 0.768156 C\n0.336339 0.754032 0.731844 C\n0.163661 0.754032 0.231844 C\n0.836929 0.132514 0.157674 C\n0.663071 0.132514 0.657674 C\n0.163071 0.867486 0.842326 C\n0.336929 0.867486 0.342326 C\n0.785328 0.082936 0.313315 Se\n0.714672 0.082936 0.813315 Se\n0.214672 0.917064 0.686685 Se\n0.285328 0.917064 0.186685 Se\n0.594200 0.707815 0.541184 I\n0.905800 0.707815 0.041184 I\n0.405800 0.292185 0.458816 I\n0.094200 0.292185 0.958816 I\n0.596474 0.808722 0.180990 I\n0.903526 0.808722 0.680990 I\n0.403526 0.191278 0.819010 I\n0.096474 0.191278 0.319010 I\n0.855013 0.547002 0.401677 I\n0.644987 0.547002 0.901677 I\n0.144987 0.452998 0.598323 I\n0.355013 0.452998 0.098323 I\n",
"nsites": 52,
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"elements": [
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"H",
"C",
"Se",
"I"
],
"chemical_system": "C-Ga-H-I-Se",
"density": 3.124144538859718,
"density_atomic": 0.04371717614792891,
"volume": 1189.463835084954,
"volume_molar": 13.77522816117504,
"formula_full": "Ga4 H24 C8 Se4 I12",
"formula_reduced": "GaH6C2SeI3",
"formula_anonymous": "ABC2D3E6",
"energy": -220.20032873,
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"spacegroup": 14
},
{
"id": "mp-1031971",
"created_at": "2022-09-04T14:42:44.381100Z",
"structure_string": "Mg6 Cd1 Co1 O8\n1.0\n8.695439 0.000000 0.000000\n0.000000 4.355590 0.000000\n-0.000000 0.000000 4.355590\nMg Cd Co O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254614 -0.000000 0.500000 Mg\n0.745386 0.000000 0.500000 Mg\n0.254614 0.500000 -0.000000 Mg\n0.745386 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 -0.000000 Co\n0.252141 0.000000 0.000000 O\n0.747859 -0.000000 -0.000000 O\n0.265956 0.500000 0.500000 O\n0.734044 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.4811439988673625,
"density_atomic": 0.0969916808816899,
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"formula_full": "Mg6 Cd1 Co1 O8",
"formula_reduced": "Mg6CdCoO8",
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"updated_at": "2021-11-28T01:35:56.769000Z",
"spacegroup": 123
},
{
"id": "mp-643371",
"created_at": "2022-09-04T14:42:55.197320Z",
"structure_string": "K2 Sn1 H12 N6\n1.0\n6.966226 -3.270722 0.000000\n6.966226 3.270722 0.000000\n5.430586 0.000000 5.452951\nK Sn H N\n2 1 12 6\ndirect\n0.180450 0.180450 0.180450 K\n0.819550 0.819550 0.819550 K\n0.000000 0.000000 0.000000 Sn\n0.283189 0.258240 0.685374 H\n0.258240 0.685374 0.283189 H\n0.685374 0.283189 0.258240 H\n0.716811 0.741760 0.314626 H\n0.741760 0.314626 0.716811 H\n0.314626 0.716811 0.741760 H\n0.457435 0.991271 0.671180 H\n0.991271 0.671180 0.457435 H\n0.671180 0.457435 0.991271 H\n0.542565 0.008729 0.328820 H\n0.008729 0.328820 0.542565 H\n0.328820 0.542565 0.008729 H\n0.334061 0.073695 0.794999 N\n0.073695 0.794999 0.334061 N\n0.794999 0.334061 0.073695 N\n0.665939 0.926305 0.205001 N\n0.926305 0.205001 0.665939 N\n0.205001 0.665939 0.926305 N\n",
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],
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"formula_full": "K2 Sn1 H12 N6",
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"updated_at": "2021-11-28T01:36:03.401000Z",
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{
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}