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{
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"results": [
{
"id": "mp-1074095",
"created_at": "2022-09-04T14:45:09.100114Z",
"structure_string": "Mg18 Si10\n1.0\n10.590460 -0.186615 -0.479842\n3.016058 6.239797 -4.148600\n-0.062258 -0.031174 8.169104\nMg Si\n18 10\ndirect\n0.385597 0.008375 0.646228 Mg\n0.554871 0.864598 0.241344 Mg\n0.379439 0.637659 0.942065 Mg\n0.550351 0.245209 0.976278 Mg\n0.373933 0.331940 0.343398 Mg\n0.592403 0.478132 0.489950 Mg\n0.873185 0.023375 0.817961 Mg\n0.040565 0.213004 0.709423 Mg\n0.881232 0.620333 0.118734 Mg\n0.031422 0.858008 0.062965 Mg\n0.884579 0.616850 0.754090 Mg\n0.039986 0.566608 0.435868 Mg\n0.708827 0.800674 0.539940 Mg\n0.207186 0.084272 0.328239 Mg\n0.699946 0.433417 0.833683 Mg\n0.207782 0.417760 0.030591 Mg\n0.821320 0.051525 0.446177 Mg\n0.205130 0.806852 0.709870 Mg\n0.728677 0.988007 0.099857 Si\n0.586323 0.821555 0.864705 Si\n0.335994 0.028713 0.999550 Si\n0.018214 0.229391 0.081272 Si\n0.741890 0.428062 0.173231 Si\n0.213363 0.436459 0.688597 Si\n0.887393 0.315577 0.382212 Si\n0.131228 0.810061 0.371796 Si\n0.395538 0.652364 0.299659 Si\n0.523846 0.231249 0.612317 Si\n",
"nsites": 28,
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"volume": 542.8721219569434,
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"formula_full": "Mg18 Si10",
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"formula_anonymous": "A5B9",
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"spacegroup": 1
},
{
"id": "mp-1080778",
"created_at": "2022-09-04T14:41:50.828320Z",
"structure_string": "K6 Re3\n1.0\n4.734524 -8.200436 0.000000\n4.734524 8.200436 0.000000\n0.000000 0.000000 4.881495\nK Re\n6 3\ndirect\n0.410659 0.410659 0.000000 K\n0.589341 0.000000 0.000000 K\n0.000000 0.589341 0.000000 K\n0.742580 0.742580 0.500000 K\n0.257420 0.000000 0.500000 K\n0.000000 0.257420 0.500000 K\n0.000000 0.000000 0.000000 Re\n0.666667 0.333333 0.500000 Re\n0.333333 0.666667 0.500000 Re\n",
"nsites": 9,
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"volume": 379.04965910359556,
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"formula_full": "K6 Re3",
"formula_reduced": "K2Re",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:35:34.034000Z",
"spacegroup": 189
},
{
"id": "mp-1208219",
"created_at": "2022-09-04T14:39:20.138614Z",
"structure_string": "Tl12 Sn4 I20\n1.0\n9.111412 0.000000 0.000000\n0.000000 9.877005 0.000000\n0.000000 0.000000 16.501275\nTl Sn I\n12 4 20\ndirect\n0.438593 0.411577 0.213472 Tl\n0.061407 0.588423 0.713472 Tl\n0.561407 0.911577 0.286528 Tl\n0.938593 0.088423 0.786528 Tl\n0.725050 0.292875 0.052835 Tl\n0.774950 0.707125 0.552835 Tl\n0.274950 0.792875 0.447165 Tl\n0.225050 0.207125 0.947165 Tl\n0.084899 0.668757 0.024813 Tl\n0.415101 0.331243 0.524813 Tl\n0.915101 0.168757 0.475187 Tl\n0.584899 0.831243 0.975187 Tl\n0.077284 0.058849 0.202088 Sn\n0.422716 0.941151 0.702088 Sn\n0.922716 0.558849 0.297912 Sn\n0.577284 0.441151 0.797912 Sn\n0.398061 0.052489 0.109973 I\n0.101939 0.947511 0.609973 I\n0.601939 0.552489 0.390027 I\n0.898061 0.447511 0.890027 I\n0.075635 0.495599 0.477217 I\n0.424365 0.504401 0.977217 I\n0.924365 0.995599 0.022783 I\n0.575635 0.004401 0.522783 I\n0.262437 0.150683 0.349674 I\n0.237563 0.849317 0.849674 I\n0.737563 0.650683 0.150326 I\n0.762437 0.349317 0.650326 I\n0.085884 0.347954 0.134010 I\n0.414116 0.652046 0.634010 I\n0.914116 0.847954 0.365990 I\n0.585884 0.152046 0.865990 I\n0.224601 0.704155 0.225942 I\n0.275399 0.295845 0.725942 I\n0.775399 0.204155 0.274058 I\n0.724601 0.795845 0.774058 I\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "I-Sn-Tl",
"density": 6.111570695118206,
"density_atomic": 0.02424231221026959,
"volume": 1485.0068627013884,
"volume_molar": 24.841445435427094,
"formula_full": "Tl12 Sn4 I20",
"formula_reduced": "Tl3SnI5",
"formula_anonymous": "AB3C5",
"energy": -104.23118342,
"energy_per_atom": -2.8953106505555555,
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"band_gap": 2.439,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.050000Z",
"spacegroup": 19
},
{
"id": "mp-1110930",
"created_at": "2022-09-04T14:43:36.871266Z",
"structure_string": "K3 Al1 I6\n1.0\n0.000000 6.112233 6.112233\n6.112233 0.000000 6.112233\n6.112233 6.112233 0.000000\nK Al I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.773423 0.226577 0.226577 I\n0.226577 0.226577 0.773423 I\n0.226577 0.773423 0.773423 I\n0.226577 0.773423 0.226577 I\n0.773423 0.226577 0.773423 I\n0.773423 0.773423 0.226577 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Al",
"I"
],
"chemical_system": "Al-I-K",
"density": 3.2931031030471742,
"density_atomic": 0.021896278104653187,
"volume": 456.69862029542344,
"volume_molar": 27.50303376316833,
"formula_full": "K3 Al1 I6",
"formula_reduced": "K3AlI6",
"formula_anonymous": "AB3C6",
"energy": -28.95152451000001,
"energy_per_atom": -2.895152451000001,
"energy_above_hull": null,
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"energy_uncorrected": -26.67752451,
"band_gap": 1.7713,
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"updated_at": "2021-11-28T01:36:14.724000Z",
"spacegroup": 225
},
{
"id": "mp-28871",
"created_at": "2022-09-04T14:46:06.924096Z",
"structure_string": "In12 Sn4 I20\n1.0\n6.436871 6.413542 0.000000\n-6.436871 6.413542 0.000000\n0.000000 3.283955 17.534953\nIn Sn I\n12 4 20\ndirect\n0.960802 0.039198 0.750000 In\n0.039198 0.960802 0.250000 In\n0.744051 0.533607 0.748907 In\n0.466393 0.255949 0.751093 In\n0.255949 0.466393 0.251093 In\n0.533607 0.744051 0.248907 In\n0.244402 0.755598 0.750000 In\n0.755598 0.244402 0.250000 In\n0.205483 0.443758 0.527312 In\n0.556242 0.794517 0.972688 In\n0.794517 0.556242 0.472688 In\n0.443758 0.205483 0.027312 In\n0.653857 0.940535 0.585860 Sn\n0.059465 0.346143 0.914140 Sn\n0.346143 0.059465 0.414140 Sn\n0.940535 0.653857 0.085860 Sn\n0.803702 0.248637 0.613401 I\n0.751363 0.196298 0.886599 I\n0.196298 0.751363 0.386599 I\n0.248637 0.803702 0.113401 I\n0.595777 0.892129 0.761464 I\n0.107871 0.404223 0.738536 I\n0.404223 0.107871 0.238536 I\n0.892129 0.595777 0.261464 I\n0.942724 0.764182 0.605294 I\n0.235818 0.057276 0.894706 I\n0.057276 0.235818 0.394706 I\n0.764182 0.942724 0.105294 I\n0.322094 0.093268 0.603611 I\n0.906732 0.677906 0.896389 I\n0.677906 0.906732 0.396389 I\n0.093268 0.322094 0.103611 I\n0.484918 0.623705 0.602921 I\n0.376295 0.515082 0.897079 I\n0.515082 0.376295 0.397079 I\n0.623705 0.484918 0.102921 I\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "I-In-Sn",
"density": 5.035933677999989,
"density_atomic": 0.024865382838803414,
"volume": 1447.79592710797,
"volume_molar": 24.218974624441376,
"formula_full": "In12 Sn4 I20",
"formula_reduced": "In3SnI5",
"formula_anonymous": "AB3C5",
"energy": -104.21870301,
"energy_per_atom": -2.8949639725,
"energy_above_hull": null,
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"energy_uncorrected": -96.63870301,
"band_gap": 1.8891,
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"updated_at": "2021-11-28T01:37:23.916000Z",
"spacegroup": 15
},
{
"id": "mp-1022974",
"created_at": "2022-09-04T14:45:16.762796Z",
"structure_string": "Mg12 Mn2 Si2\n1.0\n4.878514 0.000000 0.000000\n0.000000 6.118467 0.000000\n0.000000 0.000000 10.658045\nMg Mn Si\n12 2 2\ndirect\n0.500000 0.248993 0.416499 Mg\n0.500000 0.751007 0.416499 Mg\n0.000000 0.752790 0.086152 Mg\n0.000000 0.247210 0.086152 Mg\n0.000000 0.000000 0.328255 Mg\n0.000000 0.500000 0.329798 Mg\n0.500000 0.748993 0.916499 Mg\n0.500000 0.251007 0.916499 Mg\n0.000000 0.252790 0.586152 Mg\n0.000000 0.747210 0.586152 Mg\n0.000000 0.500000 0.828255 Mg\n0.000000 0.000000 0.829798 Mg\n0.500000 0.000000 0.168231 Mn\n0.500000 0.500000 0.668231 Mn\n0.500000 0.500000 0.168410 Si\n0.500000 0.000000 0.668410 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-Si",
"density": 2.389070744036605,
"density_atomic": 0.05029354580863781,
"volume": 318.1322720986603,
"volume_molar": 11.973983267979705,
"formula_full": "Mg12 Mn2 Si2",
"formula_reduced": "Mg6MnSi",
"formula_anonymous": "ABC6",
"energy": -46.31865964,
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"updated_at": "2021-11-28T01:36:55.998000Z",
"spacegroup": 38
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{
"id": "mp-1224505",
"created_at": "2022-09-04T14:42:03.473749Z",
"structure_string": "K12 In2 P6\n1.0\n9.010078 0.000000 0.000000\n-4.447021 -7.857135 0.000000\n-2.938777 0.016190 -9.562418\nK In P\n12 2 6\ndirect\n0.735457 0.129075 0.616670 K\n0.260308 0.857325 0.392686 K\n0.969920 0.814560 0.625138 K\n0.021001 0.191424 0.391155 K\n0.620577 0.447720 0.399658 K\n0.392823 0.560653 0.594875 K\n0.872136 0.487410 0.141753 K\n0.113611 0.504285 0.850902 K\n0.750433 0.093103 0.984333 K\n0.237833 0.877038 0.001791 K\n0.576388 0.625976 0.944849 K\n0.246612 0.210762 0.109788 K\n0.585621 0.826444 0.256111 In\n0.418768 0.177429 0.749756 In\n0.288620 0.552771 0.232980 P\n0.715001 0.444286 0.762085 P\n0.598154 0.117134 0.259424 P\n0.388898 0.876829 0.740899 P\n0.863867 0.822958 0.244145 P\n0.153352 0.199559 0.762384 P\n",
"nsites": 20,
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"volume": 676.9560748537081,
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"formula_full": "K12 In2 P6",
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"updated_at": "2021-11-28T01:35:34.050000Z",
"spacegroup": 1
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{
"id": "mp-1113384",
"created_at": "2022-09-04T14:47:01.333087Z",
"structure_string": "Rb2 Ga1 Hg1 Br6\n1.0\n0.000000 5.546088 5.546088\n5.546088 0.000000 5.546088\n5.546088 5.546088 0.000000\nRb Ga Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.763105 0.236895 0.236895 Br\n0.236895 0.236895 0.763105 Br\n0.236895 0.763105 0.763105 Br\n0.236895 0.763105 0.236895 Br\n0.763105 0.236895 0.763105 Br\n0.763105 0.763105 0.236895 Br\n",
"nsites": 10,
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"elements": [
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"Br"
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"chemical_system": "Br-Ga-Hg-Rb",
"density": 4.480887613498941,
"density_atomic": 0.029309589475733696,
"volume": 341.18526321493874,
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"formula_full": "Rb2 Ga1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -28.94548667,
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"updated_at": "2021-11-28T01:37:46.872000Z",
"spacegroup": 225
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{
"id": "mp-1105849",
"created_at": "2022-09-04T14:45:26.439918Z",
"structure_string": "La4 Zn10 Pb2\n1.0\n4.590927 0.000000 0.000000\n-2.295464 8.497710 0.000000\n0.000000 0.000000 9.254144\nLa Zn Pb\n4 10 2\ndirect\n0.792136 0.584272 0.250000 La\n0.207864 0.415728 0.750000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.185813 0.371627 0.392551 Zn\n0.814187 0.628373 0.607449 Zn\n0.185813 0.371627 0.107449 Zn\n0.814187 0.628373 0.892551 Zn\n0.341933 0.683866 0.488077 Zn\n0.658067 0.316134 0.511923 Zn\n0.341933 0.683866 0.011923 Zn\n0.658067 0.316134 0.988077 Zn\n0.605781 0.211562 0.250000 Zn\n0.394219 0.788438 0.750000 Zn\n0.444278 0.888556 0.250000 Pb\n0.555722 0.111444 0.750000 Pb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "La-Pb-Zn",
"density": 7.470101355858836,
"density_atomic": 0.04431813096225363,
"volume": 361.02605530967503,
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"formula_full": "La4 Zn10 Pb2",
"formula_reduced": "La2Zn5Pb",
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"spacegroup": 63
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{
"id": "mp-1184867",
"created_at": "2022-09-04T14:45:04.792992Z",
"structure_string": "Ho1 Tm1 Hg2\n1.0\n0.000000 3.693386 3.693386\n3.693386 0.000000 3.693386\n3.693386 3.693386 0.000000\nHo Tm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"density": 12.11319353038283,
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"volume": 100.76369660025239,
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"formula_full": "Ho1 Tm1 Hg2",
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"updated_at": "2021-11-28T01:36:51.336000Z",
"spacegroup": 225
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{
"id": "mp-1080254",
"created_at": "2022-09-04T14:41:03.434951Z",
"structure_string": "Cs4 Se2\n1.0\n3.035368 -5.257412 0.000000\n3.035368 5.257412 0.000000\n0.000000 0.000000 8.214411\nCs Se\n4 2\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
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"density": 4.3673692588901964,
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"volume": 262.174101089117,
"volume_molar": 26.314155673085533,
"formula_full": "Cs4 Se2",
"formula_reduced": "Cs2Se",
"formula_anonymous": "AB2",
"energy": -17.36586723,
"energy_per_atom": -2.8943112049999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.42186723,
"band_gap": 1.8269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.339000Z",
"spacegroup": 194
},
{
"id": "mp-1226409",
"created_at": "2022-09-04T14:40:11.353230Z",
"structure_string": "Cs6 Cl10 O2\n1.0\n5.177111 -8.967020 0.000000\n5.177111 8.967020 0.000000\n0.000000 0.000000 6.912427\nCs Cl O\n6 10 2\ndirect\n0.987634 0.629694 0.750849 Cs\n0.642060 0.012366 0.750849 Cs\n0.370306 0.357940 0.750849 Cs\n0.012366 0.370306 0.250849 Cs\n0.357940 0.987634 0.250849 Cs\n0.629694 0.642060 0.250849 Cs\n0.333333 0.666667 0.941807 Cl\n0.666667 0.333333 0.441807 Cl\n0.666667 0.333333 0.057068 Cl\n0.333333 0.666667 0.557068 Cl\n0.005549 0.238863 0.761324 Cl\n0.233314 0.994451 0.761324 Cl\n0.761137 0.766686 0.761324 Cl\n0.994451 0.761137 0.261324 Cl\n0.766686 0.005549 0.261324 Cl\n0.238863 0.233314 0.261324 Cl\n0.000000 0.000000 0.854472 O\n0.000000 0.000000 0.354472 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O",
"density": 3.0633069296574242,
"density_atomic": 0.02804634916795149,
"volume": 641.7947623845661,
"volume_molar": 21.472102211725613,
"formula_full": "Cs6 Cl10 O2",
"formula_reduced": "Cs3Cl5O",
"formula_anonymous": "AB3C5",
"energy": -52.09253985,
"energy_per_atom": -2.8940299916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.71853985,
"band_gap": 0.4159,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0009868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.161000Z",
"spacegroup": 173
}
]
}