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{
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"results": [
{
"id": "mp-1205361",
"created_at": "2022-09-04T14:47:14.938158Z",
"structure_string": "Te12 Rh2 I6\n1.0\n5.822808 -8.250047 0.000000\n5.822808 8.250047 0.000000\n-5.866276 0.000000 8.219196\nTe Rh I\n12 2 6\ndirect\n0.942036 0.165369 0.181492 Te\n0.181492 0.942036 0.165369 Te\n0.165369 0.181492 0.942036 Te\n0.681492 0.665369 0.442036 Te\n0.442036 0.681492 0.665369 Te\n0.665369 0.442036 0.681492 Te\n0.057964 0.834631 0.818508 Te\n0.818508 0.057964 0.834631 Te\n0.834631 0.818508 0.057964 Te\n0.318508 0.334631 0.557964 Te\n0.557964 0.318508 0.334631 Te\n0.334631 0.557964 0.318508 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.993345 0.506655 0.250000 I\n0.250000 0.993345 0.506655 I\n0.506655 0.250000 0.993345 I\n0.750000 0.006655 0.493345 I\n0.493345 0.750000 0.006655 I\n0.006655 0.493345 0.750000 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Te",
"Rh",
"I"
],
"chemical_system": "I-Rh-Te",
"density": 5.2537501745863375,
"density_atomic": 0.025326884525120743,
"volume": 789.6747023962929,
"volume_molar": 23.77766106220793,
"formula_full": "Te12 Rh2 I6",
"formula_reduced": "Te6RhI3",
"formula_anonymous": "AB3C6",
"energy": -68.501124,
"energy_per_atom": -3.4250562,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -66.227124,
"band_gap": 1.0601000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.418000Z",
"spacegroup": 167
},
{
"id": "mp-723120",
"created_at": "2022-09-04T14:47:14.942938Z",
"structure_string": "Ba2 H12 C8 O14\n1.0\n6.631924 0.000000 0.000000\n-2.743286 7.930159 0.000000\n-2.879171 -3.205986 7.495232\nBa H C O\n2 12 8 14\ndirect\n0.779794 0.926957 0.185333 Ba\n0.220206 0.073043 0.814667 Ba\n0.648379 0.907332 0.518530 H\n0.351621 0.092668 0.481470 H\n0.260500 0.882159 0.446856 H\n0.739500 0.117841 0.553144 H\n0.301270 0.646915 0.204912 H\n0.698730 0.353085 0.795087 H\n0.277507 0.564207 0.008057 H\n0.722493 0.435793 0.991943 H\n0.095790 0.756170 0.019552 H\n0.904210 0.243830 0.980448 H\n0.899490 0.733092 0.840288 H\n0.100510 0.266908 0.159712 H\n0.274252 0.489545 0.699359 C\n0.725748 0.510455 0.300641 C\n0.221651 0.430992 0.508424 C\n0.778349 0.569008 0.491576 C\n0.321345 0.623418 0.530835 C\n0.678655 0.376582 0.469165 C\n0.368469 0.683806 0.718287 C\n0.631531 0.316194 0.281713 C\n0.216603 0.984997 0.466936 O\n0.783397 0.015003 0.533064 O\n0.310502 0.676693 0.102592 O\n0.689498 0.323307 0.897408 O\n0.969097 0.794295 0.970914 O\n0.030903 0.205705 0.029086 O\n0.753184 0.591055 0.198517 O\n0.246816 0.408945 0.801483 O\n0.124957 0.279780 0.377991 O\n0.875043 0.720220 0.622009 O\n0.351250 0.706108 0.428811 O\n0.648750 0.293892 0.571189 O\n0.450258 0.838364 0.841420 O\n0.549742 0.161636 0.158580 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"H",
"C",
"O"
],
"chemical_system": "Ba-C-H-O",
"density": 2.5562722495241053,
"density_atomic": 0.09132632565113066,
"volume": 394.190828803527,
"volume_molar": 6.594090714877506,
"formula_full": "Ba2 H12 C8 O14",
"formula_reduced": "BaH6C4O7",
"formula_anonymous": "AB4C6D7",
"energy": -237.20799785,
"energy_per_atom": -6.589111051388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.58999785,
"band_gap": 2.6483,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.643000Z",
"spacegroup": 2
},
{
"id": "mp-770640",
"created_at": "2022-09-04T14:47:14.944235Z",
"structure_string": "Li4 Mn3 Nb1 V2 P6 O24\n1.0\n8.624186 0.000000 0.000000\n3.900519 7.746250 0.000000\n3.887341 2.427191 7.373599\nLi Mn Nb V P O\n4 3 1 2 6 24\ndirect\n0.252344 0.644574 0.851614 Li\n0.707118 0.356192 0.151954 Li\n0.360799 0.147562 0.708239 Li\n0.148140 0.706921 0.360120 Li\n0.652755 0.651423 0.645836 Mn\n0.847592 0.850013 0.847797 Mn\n0.342845 0.339409 0.343826 Mn\n0.151772 0.151578 0.154807 Nb\n0.992690 0.000807 0.998297 V\n0.504110 0.499454 0.497011 V\n0.940586 0.564266 0.254816 P\n0.564355 0.251583 0.941803 P\n0.252447 0.941143 0.565021 P\n0.751780 0.055544 0.446322 P\n0.436771 0.748204 0.052247 P\n0.065026 0.449686 0.754262 P\n0.533893 0.320101 0.091461 O\n0.323028 0.088502 0.535319 O\n0.087903 0.530835 0.329856 O\n0.940455 0.741190 0.092548 O\n0.998758 0.396978 0.186720 O\n0.752392 0.568341 0.396884 O\n0.749093 0.101733 0.920827 O\n0.546851 0.406836 0.762638 O\n0.828273 0.017215 0.590635 O\n0.394065 0.749364 0.573310 O\n0.901361 0.089022 0.245848 O\n0.593417 0.816827 0.995646 O\n0.399721 0.176988 0.002458 O\n0.104294 0.919575 0.753214 O\n0.599150 0.247219 0.427059 O\n0.183286 0.994306 0.401955 O\n0.427161 0.597269 0.243212 O\n0.241054 0.902165 0.091261 O\n0.251921 0.422584 0.598034 O\n0.052702 0.590143 0.822761 O\n0.087566 0.250267 0.903950 O\n0.899300 0.495464 0.703791 O\n0.691658 0.903949 0.473167 O\n0.441574 0.691766 0.906472 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Nb",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-Nb-O-P-V",
"density": 3.226715619109557,
"density_atomic": 0.08120277147668967,
"volume": 492.5940244722131,
"volume_molar": 7.41617638226638,
"formula_full": "Li4 Mn3 Nb1 V2 P6 O24",
"formula_reduced": "Li4Mn3NbV2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -317.70265044,
"energy_per_atom": -7.9425662610000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -292.81065044,
"band_gap": 3.524,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.272000Z",
"spacegroup": 1
},
{
"id": "mp-8716",
"created_at": "2022-09-04T14:47:14.950634Z",
"structure_string": "K4 Mn2 Se4\n1.0\n-3.286628 3.575491 6.666737\n3.286628 -3.575491 6.666737\n3.286628 3.575491 -6.666737\nK Mn Se\n4 2 4\ndirect\n0.478893 0.145405 0.333487 K\n0.521107 0.854595 0.666513 K\n0.188082 0.354595 0.833487 K\n0.811918 0.645405 0.166513 K\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.090423 0.895302 0.195121 Se\n0.909577 0.104698 0.804879 Se\n0.299818 0.604698 0.695121 Se\n0.700182 0.395302 0.304879 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Mn",
"Se"
],
"chemical_system": "K-Mn-Se",
"density": 3.0845660460631072,
"density_atomic": 0.031911002346875515,
"volume": 313.37154161749874,
"volume_molar": 18.871675337987753,
"formula_full": "K4 Mn2 Se4",
"formula_reduced": "K2MnSe2",
"formula_anonymous": "AB2C2",
"energy": -48.02145603,
"energy_per_atom": -4.8021456030000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.13345603,
"band_gap": 0.9895,
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"is_magnetic": true,
"total_magnetization": 9.9996287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.613000Z",
"spacegroup": 72
},
{
"id": "mp-771196",
"created_at": "2022-09-04T14:47:14.958220Z",
"structure_string": "Li8 Mn12 Ni4 O31\n1.0\n8.309491 -0.019896 0.041794\n-0.019910 8.301803 0.022096\n0.041822 0.022123 8.311455\nLi Mn Ni O\n8 12 4 31\ndirect\n0.999797 0.002910 0.007337 Li\n0.273868 0.269286 0.220721 Li\n0.254213 0.751980 0.746425 Li\n0.494167 0.996582 0.504235 Li\n0.504205 0.500144 0.994849 Li\n0.749852 0.251980 0.749774 Li\n0.753069 0.748184 0.251620 Li\n0.994413 0.498272 0.500625 Li\n0.126912 0.625246 0.121768 Mn\n0.125327 0.377653 0.875003 Mn\n0.125526 0.123883 0.638964 Mn\n0.377308 0.871422 0.124794 Mn\n0.375474 0.620807 0.372303 Mn\n0.371962 0.374362 0.623491 Mn\n0.628960 0.876211 0.877282 Mn\n0.621753 0.123157 0.127451 Mn\n0.619606 0.371202 0.373686 Mn\n0.879005 0.628577 0.874881 Mn\n0.877495 0.876977 0.626569 Mn\n0.860810 0.122169 0.377059 Mn\n0.124820 0.858182 0.377906 Ni\n0.375092 0.125895 0.876545 Ni\n0.625629 0.625009 0.624522 Ni\n0.872570 0.374904 0.124663 Ni\n0.111420 0.894415 0.616678 O\n0.114072 0.616061 0.886750 O\n0.128685 0.153297 0.883532 O\n0.123157 0.394841 0.104585 O\n0.136734 0.361144 0.638142 O\n0.141883 0.620432 0.352190 O\n0.147067 0.858388 0.130944 O\n0.354805 0.142445 0.627523 O\n0.358230 0.376749 0.852021 O\n0.363210 0.636121 0.136023 O\n0.375946 0.606994 0.601099 O\n0.370902 0.851238 0.358052 O\n0.383475 0.386394 0.386568 O\n0.389693 0.100169 0.122923 O\n0.398920 0.874743 0.892997 O\n0.601381 0.376214 0.606231 O\n0.606534 0.602471 0.374733 O\n0.612204 0.886433 0.113505 O\n0.622651 0.353021 0.140916 O\n0.624341 0.107293 0.896392 O\n0.613117 0.139569 0.359471 O\n0.645498 0.874920 0.646825 O\n0.649564 0.643845 0.873912 O\n0.849706 0.355956 0.373502 O\n0.853002 0.125729 0.146755 O\n0.865489 0.865099 0.861885 O\n0.884721 0.890926 0.395271 O\n0.875009 0.647828 0.642723 O\n0.893374 0.112777 0.609021 O\n0.893063 0.399125 0.876514 O\n0.898081 0.624930 0.107212 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.186699205654922,
"density_atomic": 0.09593020589198786,
"volume": 573.333492705384,
"volume_molar": 6.277627264535011,
"formula_full": "Li8 Mn12 Ni4 O31",
"formula_reduced": "Li8Mn12Ni4O31",
"formula_anonymous": "A4B8C12D31",
"energy": -407.89692192,
"energy_per_atom": -7.416307671272728,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -356.41992192,
"band_gap": 0.8603000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.692000Z",
"spacegroup": 1
},
{
"id": "mp-1094682",
"created_at": "2022-09-04T14:47:14.961691Z",
"structure_string": "Mg2 Ga4\n1.0\n2.570924 4.609752 0.000000\n-2.570924 4.609752 0.000000\n0.000000 4.316782 4.893305\nMg Ga\n2 4\ndirect\n0.102428 0.897572 0.250000 Mg\n0.897572 0.102428 0.750000 Mg\n0.235054 0.431941 0.745393 Ga\n0.568059 0.764946 0.754607 Ga\n0.431941 0.235054 0.245393 Ga\n0.764946 0.568059 0.254607 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 4.688824440965244,
"density_atomic": 0.051731154238164705,
"volume": 115.98426689604955,
"volume_molar": 11.641226353223644,
"formula_full": "Mg2 Ga4",
"formula_reduced": "MgGa2",
"formula_anonymous": "AB2",
"energy": -15.82629254,
"energy_per_atom": -2.6377154233333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -15.82629254,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.913000Z",
"spacegroup": 15
},
{
"id": "mp-1198048",
"created_at": "2022-09-04T14:47:14.964473Z",
"structure_string": "Li4 Cu6 Se8 O28\n1.0\n0.000000 5.064066 0.000000\n-8.185613 2.532033 -6.807423\n-8.219467 2.532033 8.078214\nLi Cu Se O\n4 6 8 28\ndirect\n0.687604 0.015886 0.124402 Li\n0.327891 0.484114 0.375598 Li\n0.312396 0.984114 0.875598 Li\n0.672109 0.515886 0.624402 Li\n0.114529 0.244068 0.029554 Cu\n0.888151 0.255932 0.470446 Cu\n0.885471 0.755932 0.970446 Cu\n0.111849 0.744068 0.529554 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.712224 0.728081 0.402844 Se\n0.343148 0.771919 0.097156 Se\n0.287776 0.271919 0.597156 Se\n0.656852 0.228081 0.902844 Se\n0.944217 0.458638 0.207068 Se\n0.109922 0.041362 0.292932 Se\n0.055783 0.541362 0.792932 Se\n0.890078 0.958638 0.707068 Se\n0.143821 0.551160 0.114582 O\n0.309562 0.948840 0.385418 O\n0.856179 0.448840 0.885418 O\n0.690438 0.051160 0.614582 O\n0.849435 0.360223 0.131579 O\n0.841237 0.139777 0.368421 O\n0.150565 0.639777 0.868421 O\n0.158763 0.860223 0.631579 O\n0.114563 0.382007 0.310833 O\n0.307403 0.117993 0.189167 O\n0.885437 0.617993 0.689167 O\n0.692597 0.882007 0.810833 O\n0.650976 0.551350 0.265793 O\n0.968120 0.948650 0.234207 O\n0.349024 0.448650 0.734207 O\n0.031880 0.051350 0.765793 O\n0.035361 0.640479 0.420322 O\n0.596162 0.859521 0.079678 O\n0.964639 0.359521 0.579678 O\n0.403838 0.140479 0.920322 O\n0.499014 0.649003 0.507856 O\n0.155873 0.850997 0.992144 O\n0.500986 0.350997 0.492144 O\n0.844127 0.149003 0.007856 O\n0.756802 0.841443 0.489657 O\n0.587902 0.658557 0.010343 O\n0.243198 0.158557 0.510343 O\n0.412098 0.341443 0.989657 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-Li-O-Se",
"density": 3.9986979372455114,
"density_atomic": 0.07440792797276524,
"volume": 618.213693799361,
"volume_molar": 8.093412790911502,
"formula_full": "Li4 Cu6 Se8 O28",
"formula_reduced": "Li2Cu3(Se2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -259.12810823,
"energy_per_atom": -5.633219744130435,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -239.89210823,
"band_gap": 0.6886000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.702000Z",
"spacegroup": 15
},
{
"id": "mp-758296",
"created_at": "2022-09-04T14:47:15.002222Z",
"structure_string": "Li4 Co4 Si4 O14\n1.0\n4.927754 -0.000102 -0.000154\n2.463751 4.838749 -0.000294\n-0.000431 -0.001509 13.399017\nLi Co Si O\n4 4 4 14\ndirect\n0.992542 0.999909 0.999926 Li\n0.991793 0.000299 0.499886 Li\n0.989841 0.992408 0.249971 Li\n0.982380 0.007347 0.749976 Li\n0.792839 0.553623 0.918737 Co\n0.346448 0.446422 0.081268 Co\n0.792832 0.553441 0.581021 Co\n0.346310 0.446580 0.419017 Co\n0.651898 0.796293 0.137604 Si\n0.651632 0.796477 0.362446 Si\n0.448118 0.203422 0.637578 Si\n0.448162 0.203781 0.862406 Si\n0.795311 0.676822 0.249997 O\n0.471988 0.323267 0.750015 O\n0.314091 0.814133 0.123509 O\n0.313946 0.814050 0.376796 O\n0.128172 0.185963 0.876458 O\n0.128026 0.185864 0.623125 O\n0.751552 0.906804 0.873495 O\n0.751474 0.906534 0.626397 O\n0.658121 0.093341 0.373764 O\n0.658237 0.093316 0.126590 O\n0.903016 0.565392 0.061864 O\n0.902870 0.565232 0.437974 O\n0.468264 0.434563 0.562038 O\n0.468348 0.434717 0.938142 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.1175823140758445,
"density_atomic": 0.08137925722455451,
"volume": 319.49173397167647,
"volume_molar": 7.400093052438113,
"formula_full": "Li4 Co4 Si4 O14",
"formula_reduced": "Li2Co2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -190.26259576,
"energy_per_atom": -7.317792144615385,
"energy_above_hull": null,
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"energy_uncorrected": -174.09259576,
"band_gap": 2.3439,
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"is_magnetic": true,
"total_magnetization": 1.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.798000Z",
"spacegroup": 40
},
{
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