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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10383",
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"results": [
{
"id": "mp-27634",
"created_at": "2022-09-04T14:46:28.363685Z",
"structure_string": "Ti4 Br16\n1.0\n7.441784 0.000000 0.000000\n0.000000 11.216549 0.000000\n0.000000 2.218118 10.998326\nTi Br\n4 16\ndirect\n0.422022 0.632272 0.250047 Ti\n0.922022 0.867728 0.749953 Ti\n0.577978 0.367728 0.749953 Ti\n0.077978 0.132272 0.250047 Ti\n0.420744 0.793690 0.082579 Br\n0.920744 0.706310 0.917421 Br\n0.579256 0.206310 0.917421 Br\n0.079256 0.293690 0.082579 Br\n0.126359 0.578647 0.307775 Br\n0.626359 0.921353 0.692225 Br\n0.873641 0.421353 0.692225 Br\n0.373641 0.078647 0.307775 Br\n0.572746 0.691694 0.411664 Br\n0.072746 0.808306 0.588336 Br\n0.427254 0.308306 0.588336 Br\n0.927254 0.191694 0.411664 Br\n0.569196 0.465774 0.197855 Br\n0.069196 0.034226 0.802145 Br\n0.430804 0.534226 0.802145 Br\n0.930804 0.965774 0.197855 Br\n",
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"spacegroup": 14
},
{
"id": "mp-1071955",
"created_at": "2022-09-04T14:44:41.268111Z",
"structure_string": "Al1 P1 S4\n1.0\n-2.851715 3.119587 5.082107\n2.851715 -3.119587 5.082107\n2.851715 3.119587 -5.082107\nAl P S\n1 1 4\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 P\n0.072676 0.663979 0.962465 S\n0.701514 0.110211 0.037535 S\n0.927324 0.889789 0.591303 S\n0.298486 0.336021 0.408697 S\n",
"nsites": 6,
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"elements": [
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],
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"volume": 180.8452131538411,
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"updated_at": "2021-11-28T01:36:46.206000Z",
"spacegroup": 23
},
{
"id": "mp-17107",
"created_at": "2022-09-04T14:43:52.026855Z",
"structure_string": "Sr4 Co4 P8 O28\n1.0\n8.341366 0.000000 0.000000\n0.000000 5.387455 0.000000\n0.000000 5.322789 12.908811\nSr Co P O\n4 4 8 28\ndirect\n0.163884 0.990958 0.222118 Sr\n0.663884 0.009042 0.277882 Sr\n0.836116 0.009042 0.777882 Sr\n0.336116 0.990958 0.722118 Sr\n0.349882 0.286013 0.395262 Co\n0.849882 0.713987 0.104738 Co\n0.650118 0.713987 0.604738 Co\n0.150118 0.286013 0.895262 Co\n0.299759 0.667835 0.520326 P\n0.799759 0.332165 0.979674 P\n0.700241 0.332165 0.479674 P\n0.200241 0.667835 0.020326 P\n0.965274 0.419375 0.332249 P\n0.465274 0.580625 0.167751 P\n0.034726 0.580625 0.667751 P\n0.534726 0.419375 0.832249 P\n0.310652 0.889501 0.411707 O\n0.810652 0.110499 0.088293 O\n0.689348 0.110499 0.588293 O\n0.189348 0.889501 0.911707 O\n0.168516 0.381194 0.026018 O\n0.668516 0.618806 0.473982 O\n0.831484 0.618806 0.973982 O\n0.331484 0.381194 0.526018 O\n0.441659 0.803445 0.208391 O\n0.941659 0.196555 0.291609 O\n0.558341 0.196555 0.791609 O\n0.058341 0.803445 0.708391 O\n0.385826 0.679865 0.053428 O\n0.885826 0.320135 0.446572 O\n0.614174 0.320135 0.946572 O\n0.114174 0.679865 0.553428 O\n0.359182 0.479339 0.846727 O\n0.859182 0.520661 0.653273 O\n0.640818 0.520661 0.153273 O\n0.140818 0.479339 0.346727 O\n0.403147 0.732860 0.599792 O\n0.903147 0.267140 0.900208 O\n0.596853 0.267140 0.400208 O\n0.096853 0.732860 0.099792 O\n0.117738 0.316189 0.736186 O\n0.617738 0.683811 0.763814 O\n0.882262 0.683811 0.263814 O\n0.382262 0.316189 0.236186 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Co-O-P-Sr",
"density": 3.6696557945296235,
"density_atomic": 0.07584825630305345,
"volume": 580.1056233144898,
"volume_molar": 7.9397220892440785,
"formula_full": "Sr4 Co4 P8 O28",
"formula_reduced": "SrCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.72668019,
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"updated_at": "2021-11-28T01:36:21.417000Z",
"spacegroup": 14
},
{
"id": "mp-757070",
"created_at": "2022-09-04T14:45:01.847080Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n9.370404 -2.880220 0.000000\n9.370404 2.880220 0.000000\n8.485099 0.000000 4.909505\nBa Ca I\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ca\n0.618934 0.618934 0.618934 I\n0.869120 0.869120 0.869120 I\n0.130880 0.130880 0.130880 I\n0.381066 0.381066 0.381066 I\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ba-Ca-I",
"density": 4.2924228196273235,
"density_atomic": 0.022641206755165517,
"volume": 265.00354265044285,
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"formula_full": "Ba1 Ca1 I4",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -21.31251789,
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"updated_at": "2021-11-28T01:36:52.335000Z",
"spacegroup": 166
},
{
"id": "mp-1652491",
"created_at": "2022-09-04T14:39:47.809038Z",
"structure_string": "Fe8 O2 F12\n1.0\n0.016595 -0.004218 5.178341\n7.138307 -0.099847 0.002666\n-0.099395 7.206596 -0.030738\nFe O F\n8 2 12\ndirect\n0.441766 0.508591 0.741760 Fe\n0.940019 0.744788 0.510252 Fe\n0.966744 0.745918 0.023534 Fe\n0.467371 0.024272 0.744001 Fe\n0.533559 0.977243 0.254781 Fe\n0.060504 0.252548 0.489332 Fe\n0.032725 0.254975 0.976511 Fe\n0.560723 0.490099 0.254166 Fe\n0.250683 0.253940 0.750507 O\n0.750979 0.748026 0.251563 O\n0.880233 0.284568 0.232465 F\n0.384305 0.235386 0.293291 F\n0.118049 0.711579 0.767457 F\n0.616767 0.764993 0.706501 F\n0.750710 0.033421 0.959905 F\n0.755324 0.056474 0.526457 F\n0.758883 0.461133 0.538711 F\n0.739192 0.473494 0.943699 F\n0.252707 0.526465 0.061873 F\n0.254472 0.539235 0.464204 F\n0.248780 0.966943 0.038009 F\n0.235505 0.945908 0.471022 F\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "F-Fe-O",
"density": 4.4063423760064095,
"density_atomic": 0.08260234420624495,
"volume": 266.3362669837734,
"volume_molar": 7.290520405769201,
"formula_full": "Fe8 O2 F12",
"formula_reduced": "Fe4OF6",
"formula_anonymous": "AB4C6",
"energy": -152.09895501,
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"updated_at": "2021-11-28T01:34:41.803000Z",
"spacegroup": 2
},
{
"id": "mp-1101189",
"created_at": "2022-09-04T14:41:58.668887Z",
"structure_string": "V4 F20\n1.0\n5.175341 0.000000 0.000000\n0.000000 7.381222 0.000000\n0.000000 3.608452 9.537480\nV F\n4 20\ndirect\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.644116 0.959120 0.665126 F\n0.213622 0.884535 0.583948 F\n0.275081 0.618797 0.904740 F\n0.855884 0.959120 0.165126 F\n0.632059 0.749128 0.501920 F\n0.833625 0.536922 0.841234 F\n0.286378 0.884535 0.083948 F\n0.224919 0.618797 0.404740 F\n0.333625 0.463078 0.658766 F\n0.867941 0.749128 0.001920 F\n0.132059 0.250872 0.998080 F\n0.666375 0.536922 0.341234 F\n0.775081 0.381203 0.595260 F\n0.713622 0.115465 0.916052 F\n0.166375 0.463078 0.158766 F\n0.367941 0.250872 0.498080 F\n0.144116 0.040880 0.834874 F\n0.724919 0.381203 0.095260 F\n0.786378 0.115465 0.416052 F\n0.355884 0.040880 0.334874 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.6604999597795693,
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"volume": 364.33498681860345,
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"formula_full": "V4 F20",
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"updated_at": "2021-11-28T01:35:36.394000Z",
"spacegroup": 14
},
{
"id": "mp-558046",
"created_at": "2022-09-04T14:47:14.610246Z",
"structure_string": "K4 Mn4 F12\n1.0\n6.007425 0.000000 0.000000\n0.000000 6.033194 0.000000\n0.000000 0.000000 8.497885\nK Mn F\n4 4 12\ndirect\n0.991118 0.001950 0.250000 K\n0.491118 0.498050 0.250000 K\n0.508882 0.501950 0.750000 K\n0.008882 0.998050 0.750000 K\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.735170 0.264811 0.477481 F\n0.235170 0.235189 0.022519 F\n0.764830 0.764811 0.522519 F\n0.264830 0.735189 0.977481 F\n0.264830 0.735189 0.522519 F\n0.764830 0.764811 0.977481 F\n0.235170 0.235189 0.477481 F\n0.735170 0.264811 0.022519 F\n0.503257 0.956539 0.250000 F\n0.003257 0.543461 0.250000 F\n0.996743 0.456539 0.750000 F\n0.496743 0.043461 0.750000 F\n",
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"volume": 307.9970079799405,
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"formula_full": "K4 Mn4 F12",
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"updated_at": "2021-11-28T01:37:57.007000Z",
"spacegroup": 62
},
{
"id": "mp-1212828",
"created_at": "2022-09-04T14:41:28.124481Z",
"structure_string": "Er6 Sb2 O14\n1.0\n3.739853 -5.254705 0.000000\n3.739853 5.254705 0.000000\n0.000000 0.000000 7.470672\nEr Sb O\n6 2 14\ndirect\n0.999710 0.467578 0.749645 Er\n0.000290 0.532422 0.249645 Er\n0.532422 0.000290 0.750355 Er\n0.467578 0.999710 0.250355 Er\n0.515213 0.515213 0.500000 Er\n0.484787 0.484787 0.000000 Er\n0.998926 0.998926 0.500000 Sb\n0.001074 0.001074 0.000000 Sb\n0.638980 0.361020 0.750000 O\n0.361020 0.638980 0.250000 O\n0.927555 0.072445 0.750000 O\n0.072445 0.927555 0.250000 O\n0.920190 0.673142 0.528706 O\n0.079810 0.326858 0.028706 O\n0.326858 0.079810 0.971294 O\n0.673142 0.920190 0.471294 O\n0.371078 0.628922 0.750000 O\n0.628922 0.371078 0.250000 O\n0.938327 0.681807 0.966464 O\n0.061673 0.318193 0.466464 O\n0.318193 0.061673 0.533536 O\n0.681807 0.938327 0.033536 O\n",
"nsites": 22,
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],
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"density": 8.319334774165405,
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"volume": 293.62466647177644,
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"formula_full": "Er6 Sb2 O14",
"formula_reduced": "Er3SbO7",
"formula_anonymous": "AB3C7",
"energy": -180.78778382,
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"updated_at": "2021-11-28T01:35:21.465000Z",
"spacegroup": 20
},
{
"id": "mp-1197528",
"created_at": "2022-09-04T14:48:21.510204Z",
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