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"results": [
{
"id": "mp-1177789",
"created_at": "2022-09-04T14:45:30.338422Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.010951 0.000000 0.000000\n-0.015716 -8.702802 0.000000\n1.602873 2.829571 19.188970\nLi Mn Cr O\n32 13 3 48\ndirect\n0.992202 0.167944 0.249689 Li\n0.872308 0.374469 0.375243 Li\n0.749352 0.249814 0.000105 Li\n0.742324 0.918788 0.999976 Li\n0.992475 0.169156 0.750462 Li\n0.756515 0.579446 0.499932 Li\n0.876679 0.374351 0.874874 Li\n0.748900 0.251338 0.499706 Li\n0.744311 0.919654 0.500188 Li\n0.624869 0.124988 0.124977 Li\n0.757624 0.581590 0.999881 Li\n0.509923 0.331422 0.249717 Li\n0.626316 0.124362 0.624861 Li\n0.499893 0.000019 0.249962 Li\n0.490916 0.668436 0.249844 Li\n0.507679 0.332056 0.749835 Li\n0.374596 0.874516 0.374746 Li\n0.499492 0.999832 0.749939 Li\n0.250950 0.750242 0.000111 Li\n0.489365 0.667920 0.749113 Li\n0.242382 0.420128 0.000779 Li\n0.375503 0.874499 0.875129 Li\n0.255916 0.079266 0.499443 Li\n0.250954 0.750788 0.500211 Li\n0.124851 0.625205 0.125066 Li\n0.243155 0.419771 0.500269 Li\n0.008913 0.830961 0.250425 Li\n0.257029 0.080115 0.999870 Li\n0.125032 0.624400 0.625126 Li\n0.998369 0.501601 0.249901 Li\n0.008610 0.830938 0.750454 Li\n0.001365 0.500639 0.749965 Li\n0.872601 0.709908 0.374297 Mn\n0.876064 0.041337 0.374962 Mn\n0.875223 0.710450 0.875550 Mn\n0.874999 0.041285 0.875021 Mn\n0.625862 0.791566 0.125085 Mn\n0.624446 0.458737 0.125091 Mn\n0.625508 0.791319 0.624888 Mn\n0.625347 0.460265 0.625408 Mn\n0.376392 0.207533 0.375631 Mn\n0.372559 0.206728 0.874423 Mn\n0.124570 0.958576 0.125148 Mn\n0.125803 0.291338 0.125144 Mn\n0.123056 0.956556 0.624356 Mn\n0.370173 0.539612 0.375088 Cr\n0.380260 0.539538 0.874936 Cr\n0.130916 0.289254 0.625027 Cr\n0.964172 0.106633 0.069158 O\n0.928840 0.785401 0.069185 O\n0.927989 0.427421 0.068064 O\n0.962329 0.102632 0.568584 O\n0.821820 0.964683 0.180888 O\n0.822283 0.322668 0.181880 O\n0.928550 0.784524 0.569133 O\n0.926887 0.427102 0.568053 O\n0.785510 0.643397 0.180607 O\n0.712295 0.857530 0.319038 O\n0.821511 0.964940 0.680979 O\n0.823419 0.323771 0.681849 O\n0.678107 0.535965 0.318931 O\n0.678610 0.177801 0.318085 O\n0.786695 0.644119 0.680807 O\n0.713885 0.857066 0.819342 O\n0.463999 0.606324 0.069016 O\n0.572665 0.713692 0.430953 O\n0.571943 0.071589 0.431809 O\n0.674316 0.537625 0.819420 O\n0.677706 0.177768 0.818238 O\n0.427833 0.927628 0.068206 O\n0.428241 0.285241 0.069059 O\n0.538071 0.389688 0.431739 O\n0.463599 0.606911 0.569169 O\n0.575861 0.717576 0.931649 O\n0.572136 0.072345 0.931857 O\n0.322415 0.822645 0.181714 O\n0.321959 0.464677 0.180934 O\n0.428022 0.927809 0.568211 O\n0.424013 0.287008 0.569306 O\n0.532242 0.393452 0.930832 O\n0.286032 0.143598 0.180880 O\n0.218699 0.357201 0.319203 O\n0.322679 0.822295 0.681867 O\n0.326516 0.467314 0.681722 O\n0.172976 0.679918 0.317224 O\n0.177944 0.035306 0.318975 O\n0.283231 0.142966 0.680856 O\n0.212133 0.352932 0.818556 O\n0.075338 0.574481 0.431684 O\n0.072044 0.215094 0.430901 O\n0.176226 0.677397 0.818143 O\n0.177921 0.034399 0.819108 O\n0.035985 0.893704 0.430626 O\n0.073519 0.573816 0.931875 O\n0.071125 0.214971 0.930910 O\n0.037155 0.894319 0.930927 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6914181491742353,
"density_atomic": 0.1147203095829546,
"volume": 836.8178254486153,
"volume_molar": 5.249411182634033,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.8081303700001,
"energy_per_atom": -6.852168024687501,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -597.15113037,
"band_gap": 1.3133,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 45.1798458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.119000Z",
"spacegroup": 1
},
{
"id": "mp-1224389",
"created_at": "2022-09-04T14:45:30.351490Z",
"structure_string": "Ge3 Pb1 Se4\n1.0\n0.000000 3.996228 0.000000\n0.001895 0.000000 4.595513\n11.482135 0.000000 0.004735\nGe Pb Se\n3 1 4\ndirect\n0.250000 0.126780 0.125756 Ge\n0.750000 0.626068 0.368890 Ge\n0.750000 0.878226 0.874978 Ge\n0.250000 0.408283 0.612514 Pb\n0.250000 0.509346 0.862189 Se\n0.250000 0.989508 0.347763 Se\n0.750000 0.493071 0.153434 Se\n0.750000 0.968718 0.654476 Se\n",
"nsites": 8,
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"elements": [
"Ge",
"Pb",
"Se"
],
"chemical_system": "Ge-Pb-Se",
"density": 5.834948521046444,
"density_atomic": 0.037938761966355816,
"volume": 210.86613229747505,
"volume_molar": 15.873319127652213,
"formula_full": "Ge3 Pb1 Se4",
"formula_reduced": "Ge3PbSe4",
"formula_anonymous": "AB3C4",
"energy": -35.64718757,
"energy_per_atom": -4.45589844625,
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"energy_uncorrected": -33.75918757,
"band_gap": 0.8687,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.132000Z",
"spacegroup": 6
},
{
"id": "mp-35712",
"created_at": "2022-09-04T14:45:30.353424Z",
"structure_string": "Mg6 Ga12 O24\n1.0\n2.990779 5.122278 0.000000\n-2.990779 5.122278 0.000000\n0.000000 0.022896 14.495138\nMg Ga O\n6 12 24\ndirect\n0.338306 0.338306 0.041322 Mg\n0.834415 0.834415 0.167649 Mg\n0.499885 0.499885 0.499820 Mg\n0.666349 0.666349 0.333050 Mg\n0.167342 0.167342 0.832011 Mg\n0.333034 0.333034 0.666177 Mg\n0.006344 0.006344 0.379545 Ga\n0.835264 0.328864 0.167549 Ga\n0.999639 0.999639 0.004463 Ga\n0.328864 0.835264 0.167549 Ga\n0.500235 0.999471 0.499704 Ga\n0.673252 0.673252 0.709027 Ga\n0.999471 0.500235 0.499704 Ga\n0.168549 0.661842 0.831691 Ga\n0.326731 0.326731 0.288512 Ga\n0.661842 0.168549 0.831691 Ga\n0.993262 0.993262 0.621653 Ga\n0.659623 0.659623 0.959133 Ga\n0.698718 0.159192 0.086429 O\n0.159192 0.698718 0.086429 O\n0.003133 0.003133 0.248447 O\n0.154218 0.154218 0.087849 O\n0.351150 0.831710 0.420869 O\n0.504542 0.504542 0.244945 O\n0.500576 0.983262 0.245547 O\n0.670600 0.670600 0.577145 O\n0.831710 0.351150 0.420869 O\n0.663326 0.663326 0.089412 O\n0.827610 0.827610 0.421257 O\n0.983262 0.500576 0.245547 O\n0.013816 0.499199 0.752876 O\n0.171599 0.171599 0.579201 O\n0.167959 0.649196 0.579436 O\n0.499199 0.013816 0.752876 O\n0.339774 0.339774 0.903216 O\n0.329301 0.329301 0.421678 O\n0.496967 0.496967 0.752954 O\n0.649196 0.167959 0.579436 O\n0.840767 0.840767 0.915453 O\n0.839522 0.310422 0.915721 O\n0.994850 0.994850 0.756086 O\n0.310422 0.839522 0.915721 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O",
"density": 5.109239323939981,
"density_atomic": 0.09456914719628896,
"volume": 444.11947495755936,
"volume_molar": 6.367976172504089,
"formula_full": "Mg6 Ga12 O24",
"formula_reduced": "Mg(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -271.09308389,
"energy_per_atom": -6.45459723547619,
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"updated_at": "2021-11-28T01:37:00.885000Z",
"spacegroup": 8
},
{
"id": "mp-756191",
"created_at": "2022-09-04T14:45:30.366083Z",
"structure_string": "Mn5 Cu1 O12\n1.0\n2.529024 4.393026 -0.006089\n-2.552305 4.393819 -0.003045\n-0.006094 -0.010584 9.666255\nMn Cu O\n5 1 12\ndirect\n0.166601 0.666798 0.500000 Mn\n0.666932 0.666137 0.000000 Mn\n0.333068 0.333863 0.000000 Mn\n0.833399 0.333202 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.000418 0.663015 0.099905 O\n0.336567 0.663015 0.900095 O\n0.166442 0.333372 0.400695 O\n0.499814 0.666628 0.400695 O\n0.500186 0.333372 0.599305 O\n0.167014 0.000000 0.599202 O\n0.833558 0.666628 0.599305 O\n0.663433 0.336985 0.099905 O\n0.333579 0.000000 0.098754 O\n0.999582 0.336985 0.900095 O\n0.666420 0.000000 0.901246 O\n0.832986 0.000000 0.400798 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 4.08013845857092,
"density_atomic": 0.0834132055055466,
"volume": 215.7931695695723,
"volume_molar": 7.21964912330285,
"formula_full": "Mn5 Cu1 O12",
"formula_reduced": "Mn5CuO12",
"formula_anonymous": "AB5C12",
"energy": -137.32114784,
"energy_per_atom": -7.628952657777778,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:05.411000Z",
"spacegroup": 12
},
{
"id": "mp-1206848",
"created_at": "2022-09-04T14:45:30.385984Z",
"structure_string": "Cs2 Tc1 I6\n1.0\n0.000000 5.921832 5.921832\n5.921832 0.000000 5.921832\n5.921832 5.921832 0.000000\nCs Tc I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Tc\n0.767436 0.232564 0.232564 I\n0.232564 0.767436 0.767436 I\n0.232564 0.767436 0.232564 I\n0.767436 0.232564 0.767436 I\n0.232564 0.232564 0.767436 I\n0.767436 0.767436 0.232564 I\n",
"nsites": 9,
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"elements": [
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"Tc",
"I"
],
"chemical_system": "Cs-I-Tc",
"density": 4.498783958982692,
"density_atomic": 0.021669269273095915,
"volume": 415.3347252541737,
"volume_molar": 27.791157533295124,
"formula_full": "Cs2 Tc1 I6",
"formula_reduced": "Cs2TcI6",
"formula_anonymous": "AB2C6",
"energy": -30.68792364,
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"updated_at": "2021-11-28T01:37:03.309000Z",
"spacegroup": 225
},
{
"id": "mp-765659",
"created_at": "2022-09-04T14:45:30.393107Z",
"structure_string": "Li8 Co16 O4 F32\n1.0\n5.306410 0.000000 0.000000\n-0.060884 9.102188 0.000000\n-0.033881 -0.014629 14.379415\nLi Co O F\n8 16 4 32\ndirect\n0.993420 0.017449 0.159688 Li\n0.010816 0.002345 0.361826 Li\n0.486988 0.473257 0.657335 Li\n0.486299 0.538388 0.835503 Li\n0.476817 0.515943 0.358161 Li\n0.515009 0.477490 0.157117 Li\n0.997616 0.026655 0.648221 Li\n0.993313 0.971122 0.844781 Li\n0.022800 0.342266 0.319526 Co\n0.019639 0.667092 0.182529 Co\n0.994851 0.646282 0.471070 Co\n0.990202 0.332310 0.010460 Co\n0.490727 0.169502 0.504620 Co\n0.493208 0.830619 0.995985 Co\n0.496419 0.836983 0.688327 Co\n0.490826 0.164199 0.814255 Co\n0.482492 0.833340 0.186159 Co\n0.485633 0.166711 0.316065 Co\n0.483471 0.163625 0.017065 Co\n0.491220 0.834840 0.490633 Co\n0.023777 0.675238 0.993413 Co\n0.031582 0.330588 0.504343 Co\n0.009673 0.647260 0.685293 Co\n0.010501 0.363841 0.804669 Co\n0.149846 0.481897 0.416685 O\n0.204984 0.177025 0.410579 O\n0.203766 0.806187 0.090404 O\n0.208198 0.506569 0.747415 O\n0.136971 0.155365 0.763085 F\n0.142911 0.849093 0.738755 F\n0.154145 0.831181 0.424330 F\n0.143523 0.163236 0.076301 F\n0.168105 0.500386 0.078372 F\n0.302073 0.999844 0.248296 F\n0.311663 0.312512 0.916465 F\n0.327107 0.685129 0.587460 F\n0.354240 0.990154 0.586405 F\n0.352361 0.009301 0.915961 F\n0.343059 0.320849 0.586161 F\n0.344638 0.672756 0.917963 F\n0.355414 0.342475 0.246285 F\n0.361194 0.644713 0.247614 F\n0.662405 0.662501 0.745821 F\n0.651021 0.343712 0.759275 F\n0.649417 0.675608 0.418632 F\n0.658915 0.331406 0.075559 F\n0.647901 0.003443 0.416507 F\n0.644608 0.995317 0.086217 F\n0.680210 0.332595 0.407699 F\n0.697206 0.668598 0.086665 F\n0.685911 0.002081 0.752049 F\n0.834960 0.497350 0.240279 F\n0.792190 0.176797 0.915700 F\n0.798621 0.826097 0.590616 F\n0.866601 0.490902 0.918390 F\n0.849857 0.514438 0.582430 F\n0.832856 0.170332 0.570750 F\n0.829681 0.832614 0.927769 F\n0.840823 0.156204 0.263164 F\n0.835327 0.843987 0.236892 F\n",
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"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.993771546808029,
"density_atomic": 0.08638999092417952,
"volume": 694.5249022269167,
"volume_molar": 6.970877870892882,
"formula_full": "Li8 Co16 O4 F32",
"formula_reduced": "Li2Co4OF8",
"formula_anonymous": "AB2C4D8",
"energy": -311.4212308,
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"spacegroup": 1
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{
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{
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{
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{
"id": "mp-1651273",
"created_at": "2022-09-04T14:45:29.628303Z",
"structure_string": "Na12 Co4 B4 P4 O28\n1.0\n-0.003407 6.662422 -0.013131\n0.146705 -0.021626 10.518080\n8.923041 -0.004999 0.154316\nNa Co B P O\n12 4 4 4 28\ndirect\n0.250742 0.378416 0.075668 Na\n0.253010 0.879087 0.075748 Na\n0.747799 0.121441 0.924054 Na\n0.751398 0.621204 0.923884 Na\n0.001127 0.123088 0.257327 Na\n0.003461 0.623597 0.258592 Na\n0.496873 0.123661 0.258289 Na\n0.497545 0.623496 0.257832 Na\n0.502882 0.374611 0.740527 Na\n0.503519 0.877893 0.742573 Na\n0.997149 0.377400 0.742963 Na\n0.997779 0.873997 0.740819 Na\n0.754029 0.885315 0.339047 Co\n0.244382 0.113782 0.660764 Co\n0.754561 0.386224 0.339288 Co\n0.255919 0.613739 0.660861 Co\n0.747371 0.364271 0.066401 B\n0.750079 0.864764 0.065945 B\n0.251065 0.135917 0.933627 B\n0.247913 0.636041 0.933691 B\n0.249820 0.358324 0.423506 P\n0.251888 0.858411 0.423406 P\n0.749213 0.141321 0.576572 P\n0.751203 0.641974 0.576837 P\n0.247973 0.145747 0.083459 O\n0.249702 0.646056 0.083574 O\n0.748830 0.354214 0.916571 O\n0.751892 0.852842 0.916469 O\n0.743260 0.480684 0.140098 O\n0.745298 0.981133 0.138590 O\n0.256267 0.019613 0.859801 O\n0.243232 0.519617 0.860052 O\n0.748755 0.261827 0.169412 O\n0.752016 0.762605 0.170228 O\n0.250289 0.238458 0.830754 O\n0.249712 0.738491 0.830775 O\n0.247867 0.211865 0.467197 O\n0.251849 0.711945 0.466971 O\n0.750852 0.287744 0.532443 O\n0.753369 0.788588 0.534035 O\n0.750338 0.064413 0.432676 O\n0.749604 0.565762 0.432298 O\n0.250365 0.434680 0.567790 O\n0.250305 0.934670 0.567811 O\n0.062742 0.388354 0.323593 O\n0.064865 0.888043 0.323485 O\n0.434304 0.388914 0.322688 O\n0.436428 0.890013 0.322787 O\n0.564714 0.111242 0.677520 O\n0.563318 0.612953 0.676430 O\n0.936227 0.111640 0.676624 O\n0.934897 0.609914 0.677651 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Co",
"B",
"P",
"O"
],
"chemical_system": "B-Co-Na-O-P",
"density": 2.992919060681965,
"density_atomic": 0.08318183362615082,
"volume": 625.1364959530318,
"volume_molar": 7.239730717004476,
"formula_full": "Na12 Co4 B4 P4 O28",
"formula_reduced": "Na3CoBPO7",
"formula_anonymous": "ABCD3E7",
"energy": -350.68197048,
"energy_per_atom": -6.743884047692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.89397048,
"band_gap": 1.533,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.041000Z",
"spacegroup": 4
}
]
}