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{
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"results": [
{
"id": "mp-1397105",
"created_at": "2022-09-04T14:45:42.991744Z",
"structure_string": "Rb2 Nb6 Cu2 Cl18\n1.0\n9.455724 0.000000 0.000000\n-0.945584 9.423435 0.000000\n-2.544313 -4.974437 7.651757\nRb Nb Cu Cl\n2 6 2 18\ndirect\n0.665400 0.214026 0.524743 Rb\n0.334600 0.785974 0.475257 Rb\n0.866795 0.554566 0.102555 Nb\n0.137941 0.326215 0.250561 Nb\n0.140719 0.678300 0.018225 Nb\n0.133205 0.445434 0.897445 Nb\n0.862059 0.673785 0.749439 Nb\n0.859281 0.321700 0.981775 Nb\n0.368161 0.131873 0.813301 Cu\n0.631839 0.868127 0.186699 Cu\n0.323930 0.104116 0.572649 Cl\n0.330252 0.903186 0.049655 Cl\n0.671818 0.494777 0.680847 Cl\n0.328182 0.505223 0.319153 Cl\n0.696762 0.617345 0.235116 Cl\n0.321245 0.645756 0.901940 Cl\n0.676070 0.895884 0.427351 Cl\n0.005194 0.356486 0.415292 Cl\n0.320491 0.228901 0.176468 Cl\n0.303238 0.382655 0.764884 Cl\n0.998583 0.084395 0.272705 Cl\n0.990461 0.225854 0.857149 Cl\n0.001417 0.915605 0.727295 Cl\n0.679509 0.771099 0.823532 Cl\n0.669748 0.096814 0.950345 Cl\n0.994806 0.643514 0.584708 Cl\n0.009539 0.774146 0.142851 Cl\n0.678755 0.354244 0.098060 Cl\n",
"nsites": 28,
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"elements": [
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"Nb",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Nb-Rb",
"density": 3.6376757662108097,
"density_atomic": 0.041066986488297035,
"volume": 681.8128719520054,
"volume_molar": 14.664189595981544,
"formula_full": "Rb2 Nb6 Cu2 Cl18",
"formula_reduced": "RbNb3CuCl9",
"formula_anonymous": "ABC3D9",
"energy": -85.67879350999999,
"energy_per_atom": -3.059956911071428,
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"energy_uncorrected": -74.62679351,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:14.097000Z",
"spacegroup": 2
},
{
"id": "mp-28166",
"created_at": "2022-09-04T14:45:40.814219Z",
"structure_string": "K3 Br1 O1\n1.0\n5.281323 0.000000 0.000000\n0.000000 5.281323 0.000000\n0.000000 0.000000 5.281323\nK Br O\n3 1 1\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Br",
"O"
],
"chemical_system": "Br-K-O",
"density": 2.4032815202514923,
"density_atomic": 0.03394234289359437,
"volume": 147.30862909712707,
"volume_molar": 17.74226599171062,
"formula_full": "K3 Br1 O1",
"formula_reduced": "K3BrO",
"formula_anonymous": "ABC3",
"energy": -17.80007824,
"energy_per_atom": -3.5600156480000003,
"energy_above_hull": null,
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"energy_uncorrected": -16.57907824,
"band_gap": 0.8913,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.527000Z",
"spacegroup": 221
},
{
"id": "mp-859101",
"created_at": "2022-09-04T14:45:43.567219Z",
"structure_string": "Li6 Mn6 P6 O24\n1.0\n4.298796 -7.445733 0.000000\n4.298796 7.445733 0.000000\n0.000000 0.000000 7.489120\nLi Mn P O\n6 6 6 24\ndirect\n0.016232 0.679566 0.413910 Li\n0.320434 0.336665 0.413910 Li\n0.663335 0.983768 0.413910 Li\n0.336665 0.016232 0.913910 Li\n0.679566 0.663335 0.913910 Li\n0.983768 0.320434 0.913910 Li\n0.333333 0.666667 0.274543 Mn\n0.333333 0.666667 0.698726 Mn\n0.000000 0.000000 0.193440 Mn\n0.000000 0.000000 0.693440 Mn\n0.666667 0.333333 0.774543 Mn\n0.666667 0.333333 0.198726 Mn\n0.033605 0.684693 0.000222 P\n0.315307 0.348912 0.000222 P\n0.651088 0.966395 0.000222 P\n0.348912 0.033605 0.500222 P\n0.684693 0.651088 0.500222 P\n0.966395 0.315307 0.500222 P\n0.138550 0.931111 0.493462 O\n0.136228 0.727547 0.179865 O\n0.173201 0.750983 0.847105 O\n0.107722 0.520348 0.488169 O\n0.412626 0.892278 0.488169 O\n0.068889 0.207439 0.493462 O\n0.249017 0.422218 0.847105 O\n0.272453 0.408681 0.179865 O\n0.207439 0.138550 0.993462 O\n0.591319 0.863772 0.179865 O\n0.577782 0.826799 0.847105 O\n0.479652 0.587374 0.488169 O\n0.520348 0.412626 0.988169 O\n0.422218 0.173201 0.347105 O\n0.408681 0.136228 0.679865 O\n0.792561 0.861450 0.493462 O\n0.727547 0.591319 0.679865 O\n0.750983 0.577782 0.347105 O\n0.931111 0.792561 0.993462 O\n0.587374 0.107722 0.988169 O\n0.892278 0.479652 0.988169 O\n0.826799 0.249017 0.347105 O\n0.863772 0.272453 0.679865 O\n0.861450 0.068889 0.993462 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2596496032761153,
"density_atomic": 0.0876060724674655,
"volume": 479.41882128773267,
"volume_molar": 6.874113392352407,
"formula_full": "Li6 Mn6 P6 O24",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -326.6652009,
"energy_per_atom": -7.777742878571429,
"energy_above_hull": null,
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"energy_uncorrected": -300.1692009,
"band_gap": 3.154,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.252000Z",
"spacegroup": 173
},
{
"id": "mp-1034067",
"created_at": "2022-09-04T14:45:39.523512Z",
"structure_string": "Mg14 Ti1 Cr1 O16\n1.0\n8.631813 0.000000 0.000000\n0.000000 8.631813 0.000000\n0.000000 0.000000 4.249172\nMg Ti Cr O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.254589 0.500000 Mg\n0.000000 0.745411 0.500000 Mg\n0.500000 0.248165 0.500000 Mg\n0.500000 0.751835 0.500000 Mg\n0.254589 0.000000 0.500000 Mg\n0.248165 0.500000 0.500000 Mg\n0.745411 -0.000000 0.500000 Mg\n0.751835 0.500000 0.500000 Mg\n0.251142 0.251142 0.000000 Mg\n0.251142 0.748858 -0.000000 Mg\n0.748858 0.251142 0.000000 Mg\n0.748858 0.748858 -0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Cr\n0.252438 -0.000000 0.000000 O\n0.238814 0.500000 0.000000 O\n0.747562 -0.000000 -0.000000 O\n0.761186 0.500000 0.000000 O\n0.249712 0.249712 0.500000 O\n0.249712 0.750288 0.500000 O\n0.750288 0.249712 0.500000 O\n0.750288 0.750288 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.252438 -0.000000 O\n0.000000 0.747562 0.000000 O\n0.500000 0.238814 -0.000000 O\n0.500000 0.761186 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Ti",
"density": 3.6511278029452994,
"density_atomic": 0.1010745044851821,
"volume": 316.59813879860593,
"volume_molar": 5.95812048812257,
"formula_full": "Mg14 Ti1 Cr1 O16",
"formula_reduced": "Mg14TiCrO16",
"formula_anonymous": "ABC14D16",
"energy": -212.02568831,
"energy_per_atom": -6.6258027596875,
"energy_above_hull": null,
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"energy_uncorrected": -199.03468831,
"band_gap": 0.5236999999999998,
"is_gap_direct": true,
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"total_magnetization": 2.4948536,
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"updated_at": "2021-11-28T01:37:04.614000Z",
"spacegroup": 123
},
{
"id": "mp-1209452",
"created_at": "2022-09-04T14:45:56.934921Z",
"structure_string": "Rb8 Tm4 Cl20\n1.0\n7.382569 0.000000 0.000000\n0.000000 9.509286 0.000000\n0.000000 0.000000 14.924996\nRb Tm Cl\n8 4 20\ndirect\n0.250000 0.663936 0.916950 Rb\n0.750000 0.336064 0.083050 Rb\n0.750000 0.836064 0.416950 Rb\n0.250000 0.163936 0.583050 Rb\n0.250000 0.976414 0.212360 Rb\n0.750000 0.023586 0.787640 Rb\n0.750000 0.523586 0.712360 Rb\n0.250000 0.476414 0.287640 Rb\n0.250000 0.678515 0.565337 Tm\n0.750000 0.321485 0.434663 Tm\n0.750000 0.821485 0.065337 Tm\n0.250000 0.178515 0.934663 Tm\n0.250000 0.519553 0.703729 Cl\n0.750000 0.480447 0.296271 Cl\n0.750000 0.980447 0.203729 Cl\n0.250000 0.019553 0.796271 Cl\n0.505998 0.834540 0.618554 Cl\n0.494002 0.165460 0.381446 Cl\n0.494002 0.665460 0.118554 Cl\n0.005998 0.165460 0.381446 Cl\n0.505998 0.334540 0.881446 Cl\n0.994002 0.834540 0.618554 Cl\n0.994002 0.334540 0.881446 Cl\n0.005998 0.665460 0.118554 Cl\n0.250000 0.787509 0.403996 Cl\n0.750000 0.212491 0.596004 Cl\n0.750000 0.712491 0.903996 Cl\n0.250000 0.287509 0.096004 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Tm",
"Cl"
],
"chemical_system": "Cl-Rb-Tm",
"density": 3.2782586347984473,
"density_atomic": 0.030540794503103194,
"volume": 1047.7788977214898,
"volume_molar": 19.71835002323892,
"formula_full": "Rb8 Tm4 Cl20",
"formula_reduced": "Rb2TmCl5",
"formula_anonymous": "AB2C5",
"energy": -144.11773985,
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"updated_at": "2021-11-28T01:37:12.854000Z",
"spacegroup": 62
},
{
"id": "mp-777301",
"created_at": "2022-09-04T14:45:57.333681Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n5.274926 0.000000 0.000000\n-0.268062 10.370014 0.000000\n-2.528359 -0.386236 13.737509\nLi Mn B O\n9 12 12 36\ndirect\n0.782973 0.155576 0.381314 Li\n0.756689 0.670578 0.391018 Li\n0.892624 0.901628 0.944735 Li\n0.560316 0.398946 0.274854 Li\n0.130238 0.161459 0.048090 Li\n0.447840 0.169750 0.714656 Li\n0.079151 0.672299 0.058717 Li\n0.424235 0.658323 0.721624 Li\n0.224585 0.399483 0.614304 Li\n0.008984 0.387211 0.155813 Mn\n0.873021 0.130841 0.604876 Mn\n0.656486 0.633824 0.170094 Mn\n0.976069 0.625340 0.835131 Mn\n0.670405 0.384244 0.492771 Mn\n0.449802 0.885680 0.065279 Mn\n0.786790 0.875374 0.722673 Mn\n0.573279 0.131352 0.941833 Mn\n0.212678 0.132545 0.270018 Mn\n0.322264 0.634160 0.499572 Mn\n0.329840 0.380283 0.848139 Mn\n0.124393 0.882712 0.390398 Mn\n0.983546 0.886266 0.167189 B\n0.665153 0.133768 0.165812 B\n0.889063 0.617147 0.611760 B\n0.784393 0.369205 0.717188 B\n0.460520 0.372006 0.052248 B\n0.659897 0.880356 0.502973 B\n0.328193 0.134925 0.497124 B\n0.220690 0.621347 0.279370 B\n0.539882 0.627657 0.952171 B\n0.116021 0.365937 0.383158 B\n0.339139 0.866741 0.841684 B\n0.010226 0.131356 0.832790 B\n0.920533 0.167409 0.157145 O\n0.853881 0.355122 0.376017 O\n0.744309 0.837431 0.176854 O\n0.875339 0.323636 0.632445 O\n0.968698 0.422027 0.791699 O\n0.619014 0.421235 0.136702 O\n0.772475 0.854474 0.425799 O\n0.797519 0.947858 0.587356 O\n0.950091 0.104691 0.921385 O\n0.585811 0.141463 0.253337 O\n0.831997 0.101530 0.747667 O\n0.494175 0.094597 0.081788 O\n0.722446 0.586916 0.523311 O\n0.784714 0.664832 0.689741 O\n0.428480 0.669244 0.030181 O\n0.586180 0.163858 0.489421 O\n0.481198 0.598778 0.290325 O\n0.796083 0.642297 0.952756 O\n0.205112 0.348088 0.047797 O\n0.527451 0.363254 0.721746 O\n0.411372 0.837859 0.506904 O\n0.570259 0.342425 0.969356 O\n0.225502 0.327104 0.300904 O\n0.274496 0.412233 0.467565 O\n0.437316 0.837673 0.760927 O\n0.069429 0.872596 0.080373 O\n0.497461 0.925217 0.923390 O\n0.139310 0.946323 0.249652 O\n0.247794 0.145099 0.584618 O\n0.155402 0.098462 0.411872 O\n0.059430 0.592634 0.189325 O\n0.373634 0.571709 0.868558 O\n0.112137 0.668721 0.356269 O\n0.256600 0.184996 0.825901 O\n0.148935 0.595059 0.620098 O\n0.079440 0.835815 0.845062 O\n",
"nsites": 69,
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"elements": [
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"B",
"O"
],
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"density": 3.1542929158238704,
"density_atomic": 0.09182171216250438,
"volume": 751.4562555519011,
"volume_molar": 6.558514994081276,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -555.6719001899999,
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"energy_uncorrected": -510.92390019,
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"updated_at": "2021-11-28T01:37:11.277000Z",
"spacegroup": 1
},
{
"id": "mp-1047787",
"created_at": "2022-09-04T14:45:43.013589Z",
"structure_string": "Zn6 Co6 As8 O32\n1.0\n5.212343 0.000000 0.000000\n0.000000 8.595754 0.000000\n0.000000 5.685039 14.893963\nZn Co As O\n6 6 8 32\ndirect\n0.551298 0.299194 0.217639 Zn\n0.051298 0.700806 0.282361 Zn\n0.448702 0.700806 0.782361 Zn\n0.948702 0.299194 0.717639 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.491407 0.208041 0.625612 Co\n0.508593 0.791959 0.374388 Co\n0.991407 0.791959 0.874388 Co\n0.008593 0.208041 0.125612 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.990343 0.036505 0.353352 As\n0.491286 0.415709 0.396037 As\n0.991286 0.584291 0.103963 As\n0.008714 0.415709 0.896037 As\n0.009657 0.963495 0.646648 As\n0.508714 0.584291 0.603963 As\n0.509657 0.036505 0.853352 As\n0.490343 0.963495 0.146648 As\n0.409918 0.811124 0.250005 O\n0.927836 0.753083 0.008518 O\n0.401348 0.393373 0.299211 O\n0.386847 0.154134 0.152819 O\n0.598652 0.606627 0.700789 O\n0.090082 0.811124 0.750005 O\n0.901348 0.606627 0.200789 O\n0.714854 0.509381 0.894996 O\n0.676253 0.092811 0.928759 O\n0.590082 0.188876 0.749995 O\n0.113153 0.154134 0.652819 O\n0.285146 0.490619 0.105004 O\n0.279299 0.572826 0.405298 O\n0.323747 0.907189 0.071241 O\n0.680904 0.985854 0.630292 O\n0.180904 0.014146 0.869708 O\n0.779299 0.427174 0.094702 O\n0.098652 0.393373 0.799211 O\n0.176253 0.907189 0.571241 O\n0.214854 0.490619 0.605004 O\n0.819096 0.985854 0.130292 O\n0.319096 0.014146 0.369708 O\n0.072164 0.246917 0.991482 O\n0.427836 0.246917 0.491482 O\n0.720701 0.427174 0.594702 O\n0.909918 0.188876 0.249995 O\n0.613153 0.845866 0.847181 O\n0.823747 0.092811 0.428759 O\n0.572164 0.753083 0.508518 O\n0.785146 0.509381 0.394996 O\n0.220701 0.572826 0.905298 O\n0.886847 0.845866 0.347181 O\n",
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"formula_full": "Zn6 Co6 As8 O32",
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"spacegroup": 14
},
{
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