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{
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"results": [
{
"id": "mp-3751",
"created_at": "2022-09-04T14:41:47.061057Z",
"structure_string": "Al2 Tl2 F8\n1.0\n2.586322 6.955043 0.000000\n-2.586322 6.955043 0.000000\n0.000000 1.914248 4.840357\nAl Tl F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.256615 0.743385 0.250000 Tl\n0.743385 0.256615 0.750000 Tl\n0.307166 0.919652 0.640123 F\n0.080348 0.692834 0.859877 F\n0.692834 0.080348 0.359877 F\n0.919652 0.307166 0.140123 F\n0.757561 0.704988 0.742707 F\n0.295012 0.242439 0.757293 F\n0.242439 0.295012 0.257293 F\n0.704988 0.757561 0.242707 F\n",
"nsites": 12,
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"elements": [
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"Tl",
"F"
],
"chemical_system": "Al-F-Tl",
"density": 5.861846601506427,
"density_atomic": 0.06891145865527072,
"volume": 174.13649680570467,
"volume_molar": 8.738954126810365,
"formula_full": "Al2 Tl2 F8",
"formula_reduced": "AlTlF4",
"formula_anonymous": "ABC4",
"energy": -66.91050401,
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"updated_at": "2021-11-28T01:35:25.108000Z",
"spacegroup": 15
},
{
"id": "mp-694909",
"created_at": "2022-09-04T14:41:46.938460Z",
"structure_string": "Li11 Fe3 B24 Pb2 O48\n1.0\n9.575089 0.000000 0.000000\n-1.788129 9.466232 0.000000\n-1.777991 -2.186882 9.225455\nLi Fe B Pb O\n11 3 24 2 48\ndirect\n0.802378 0.713956 0.112380 Li\n0.613858 0.305034 0.216155 Li\n0.213443 0.610783 0.300043 Li\n0.285604 0.887226 0.194557 Li\n0.885631 0.196393 0.283212 Li\n0.696892 0.785274 0.386604 Li\n0.109603 0.800130 0.714086 Li\n0.718318 0.112189 0.804768 Li\n0.785206 0.389531 0.696838 Li\n0.388990 0.696327 0.787386 Li\n0.193162 0.288314 0.895676 Li\n0.997649 0.998197 0.000763 Fe\n0.502635 0.507964 0.496661 Fe\n0.302280 0.214598 0.612513 Fe\n0.950411 0.297137 0.037351 B\n0.515517 0.766638 0.097557 B\n0.266831 0.597291 0.014996 B\n0.463580 0.549450 0.203519 B\n0.703190 0.962951 0.049933 B\n0.597677 0.014820 0.266178 B\n0.903106 0.484901 0.233809 B\n0.795879 0.535905 0.450148 B\n0.035210 0.951421 0.296634 B\n0.450325 0.798376 0.536695 B\n0.229844 0.898966 0.479934 B\n0.012723 0.267007 0.599068 B\n0.983808 0.732388 0.402210 B\n0.767710 0.096721 0.514748 B\n0.549360 0.199032 0.463297 B\n0.965853 0.047639 0.702841 B\n0.207554 0.469583 0.549740 B\n0.096709 0.515405 0.767697 B\n0.405790 0.982247 0.740175 B\n0.295269 0.035903 0.951015 B\n0.537617 0.453303 0.793332 B\n0.734036 0.402881 0.985475 B\n0.486660 0.228155 0.907794 B\n0.049272 0.702792 0.963363 B\n0.243993 0.251126 0.232423 Pb\n0.756074 0.752494 0.754573 Pb\n0.641056 0.815867 0.031018 O\n0.814212 0.516213 0.108699 O\n0.566284 0.664305 0.190126 O\n0.606124 0.316090 0.016573 O\n0.164396 0.689842 0.066043 O\n0.315281 0.529067 0.139058 O\n0.497325 0.451809 0.285742 O\n0.690298 0.066451 0.164800 O\n0.050004 0.216122 0.002523 O\n0.530129 0.141683 0.317227 O\n0.017610 0.609311 0.314712 O\n0.285032 0.498282 0.450279 O\n0.216005 0.003198 0.049658 O\n0.483179 0.891628 0.185883 O\n0.970155 0.359517 0.184404 O\n0.444105 0.275267 0.503108 O\n0.810758 0.433562 0.335747 O\n0.003230 0.049966 0.216034 O\n0.150262 0.316496 0.539019 O\n0.184143 0.972988 0.363295 O\n0.335914 0.813969 0.434403 O\n0.313869 0.019582 0.610943 O\n0.893143 0.186197 0.483095 O\n0.933736 0.834914 0.309300 O\n0.072498 0.163384 0.687720 O\n0.108987 0.815121 0.517221 O\n0.686323 0.983500 0.391822 O\n0.664273 0.189149 0.567109 O\n0.818954 0.033758 0.641322 O\n0.859397 0.683765 0.469671 O\n0.999850 0.950934 0.784255 O\n0.188290 0.567721 0.663219 O\n0.548224 0.717965 0.502888 O\n0.030256 0.639502 0.815988 O\n0.518477 0.107866 0.815644 O\n0.783858 0.997631 0.950571 O\n0.712618 0.500538 0.546806 O\n0.982821 0.390205 0.685317 O\n0.467501 0.860662 0.684179 O\n0.950284 0.784304 0.996361 O\n0.309502 0.933937 0.835102 O\n0.499662 0.546589 0.711512 O\n0.682082 0.468827 0.859941 O\n0.834699 0.309221 0.934286 O\n0.391310 0.685218 0.982943 O\n0.430236 0.331218 0.801014 O\n0.186054 0.482688 0.890023 O\n0.357946 0.183526 0.967250 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Li",
"Fe",
"B",
"Pb",
"O"
],
"chemical_system": "B-Fe-Li-O-Pb",
"density": 3.3475501186480097,
"density_atomic": 0.10523856412261601,
"volume": 836.1953693844498,
"volume_molar": 5.722370701469718,
"formula_full": "Li11 Fe3 B24 Pb2 O48",
"formula_reduced": "Li11Fe3B24(PbO24)2",
"formula_anonymous": "A2B3C11D24E48",
"energy": -685.6107441600001,
"energy_per_atom": -7.791031183636364,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -645.86674416,
"band_gap": 1.1731000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9509725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.910000Z",
"spacegroup": 1
},
{
"id": "mp-1293023",
"created_at": "2022-09-04T14:41:47.072193Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n-2.982305 5.150750 -0.006218\n-2.965810 -1.719309 9.782252\n2.969929 5.143487 -0.001208\nLi Mn V O\n4 2 6 16\ndirect\n0.306307 0.563714 0.380943 Li\n0.813955 0.065069 0.380999 Li\n0.194228 0.936016 0.616904 Li\n0.685847 0.434831 0.619387 Li\n0.750664 0.749285 0.499476 Mn\n0.248863 0.250357 0.501133 Mn\n0.249556 0.750238 0.001045 V\n0.751325 0.749271 0.999410 V\n0.993907 0.501027 0.001172 V\n0.750175 0.250445 0.001073 V\n0.250230 0.249697 0.999785 V\n0.506984 0.999591 0.996560 V\n0.091824 0.636467 0.789336 O\n0.616537 0.136159 0.791240 O\n0.411018 0.865256 0.207545 O\n0.882329 0.362795 0.209954 O\n0.870158 0.857548 0.249147 O\n0.384953 0.356929 0.250702 O\n0.095779 0.632543 0.247048 O\n0.601713 0.134923 0.245430 O\n0.643826 0.638889 0.252170 O\n0.153785 0.137149 0.247077 O\n0.855072 0.860435 0.746531 O\n0.345114 0.363471 0.755694 O\n0.408293 0.867592 0.751904 O\n0.893426 0.364943 0.757100 O\n0.629585 0.642458 0.750933 O\n0.114543 0.142900 0.750307 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.8740194187234693,
"density_atomic": 0.09341571381258099,
"volume": 299.73543911655076,
"volume_molar": 6.446603589715281,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -226.73215029,
"energy_per_atom": -8.097576796071428,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -202.20415029,
"band_gap": 0.5538999999999996,
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"is_magnetic": true,
"total_magnetization": 16.0000512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.279000Z",
"spacegroup": 15
},
{
"id": "mp-1245559",
"created_at": "2022-09-04T14:41:47.074056Z",
"structure_string": "Cd16 Si16 N32\n1.0\n5.313359 0.000000 0.000000\n0.000000 10.643691 0.000000\n0.000000 0.000000 13.873016\nCd Si N\n16 16 32\ndirect\n0.726705 0.977698 0.438592 Cd\n0.226705 0.522302 0.561408 Cd\n0.273295 0.477698 0.061408 Cd\n0.773295 0.022302 0.938592 Cd\n0.273295 0.022302 0.561408 Cd\n0.773295 0.477698 0.438592 Cd\n0.726705 0.522302 0.938592 Cd\n0.226705 0.977698 0.061408 Cd\n0.791304 0.255816 0.312000 Cd\n0.291304 0.244184 0.688000 Cd\n0.208696 0.755816 0.188000 Cd\n0.708696 0.744184 0.812000 Cd\n0.208696 0.744184 0.688000 Cd\n0.708696 0.755816 0.312000 Cd\n0.791304 0.244184 0.812000 Cd\n0.291304 0.255816 0.188000 Cd\n0.690357 0.022098 0.187357 Si\n0.190357 0.477902 0.812643 Si\n0.309643 0.522098 0.312643 Si\n0.809643 0.977902 0.687357 Si\n0.309643 0.977902 0.812643 Si\n0.809643 0.522098 0.187357 Si\n0.690357 0.477902 0.687357 Si\n0.190357 0.022098 0.312643 Si\n0.787161 0.277245 0.061769 Si\n0.287161 0.222755 0.938231 Si\n0.212839 0.777245 0.438231 Si\n0.712839 0.722755 0.561769 Si\n0.212839 0.722755 0.938231 Si\n0.712839 0.777245 0.061769 Si\n0.787161 0.222755 0.561769 Si\n0.287161 0.277245 0.438231 Si\n0.623660 0.483406 0.287121 N\n0.123660 0.016594 0.712879 N\n0.376340 0.983406 0.212879 N\n0.876340 0.516594 0.787121 N\n0.376340 0.516594 0.712879 N\n0.876340 0.983406 0.287121 N\n0.623660 0.016594 0.787121 N\n0.123660 0.483406 0.212879 N\n0.613461 0.267380 0.460386 N\n0.113461 0.232620 0.539614 N\n0.386539 0.767380 0.039614 N\n0.886539 0.732620 0.960386 N\n0.386539 0.732620 0.539614 N\n0.886539 0.767380 0.460386 N\n0.613461 0.232620 0.960386 N\n0.113461 0.267380 0.039614 N\n0.711308 0.435417 0.086392 N\n0.211308 0.064583 0.913608 N\n0.288692 0.935417 0.413608 N\n0.788692 0.564583 0.586392 N\n0.288692 0.564583 0.913608 N\n0.788692 0.935417 0.086392 N\n0.711308 0.064583 0.586392 N\n0.211308 0.435417 0.413608 N\n0.704835 0.185099 0.162315 N\n0.204835 0.314901 0.837685 N\n0.295165 0.685099 0.337685 N\n0.795165 0.814901 0.662315 N\n0.295165 0.814901 0.837685 N\n0.795165 0.685099 0.162315 N\n0.704835 0.314901 0.662315 N\n0.204835 0.185099 0.337685 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
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"Si",
"N"
],
"chemical_system": "Cd-N-Si",
"density": 5.706399798180804,
"density_atomic": 0.08157323179078764,
"volume": 784.5710975892431,
"volume_molar": 7.382496227984561,
"formula_full": "Cd16 Si16 N32",
"formula_reduced": "CdSiN2",
"formula_anonymous": "ABC2",
"energy": -411.24294093,
"energy_per_atom": -6.42567095203125,
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"energy_uncorrected": -399.69094093,
"band_gap": 1.5532999999999992,
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"updated_at": "2021-11-28T01:35:23.315000Z",
"spacegroup": 61
},
{
"id": "mp-1206110",
"created_at": "2022-09-04T14:41:47.077424Z",
"structure_string": "Mn1 Cu1 Pt6\n1.0\n0.000000 3.918789 3.918789\n3.918789 0.000000 3.918789\n3.918789 3.918789 0.000000\nMn Cu Pt\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 8,
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"elements": [
"Mn",
"Cu",
"Pt"
],
"chemical_system": "Cu-Mn-Pt",
"density": 17.783299806177777,
"density_atomic": 0.06646673570791266,
"volume": 120.36095822662199,
"volume_molar": 9.06038290561497,
"formula_full": "Mn1 Cu1 Pt6",
"formula_reduced": "MnCuPt6",
"formula_anonymous": "ABC6",
"energy": -51.22505686,
"energy_per_atom": -6.4031321075,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -51.22505686,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.7321151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.381000Z",
"spacegroup": 225
},
{
"id": "mp-1217085",
"created_at": "2022-09-04T14:41:47.965430Z",
"structure_string": "Ti1 Mn1 Ni4 Sn2\n1.0\n7.106305 -2.154459 0.000000\n7.106305 2.154459 0.000000\n6.453125 0.000000 3.674023\nTi Mn Ni Sn\n1 1 4 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.622965 0.622965 0.622965 Ni\n0.127000 0.127000 0.127000 Ni\n0.873000 0.873000 0.873000 Ni\n0.377035 0.377035 0.377035 Ni\n0.251702 0.251702 0.251702 Sn\n0.748298 0.748298 0.748298 Sn\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"Ni",
"Sn"
],
"chemical_system": "Mn-Ni-Sn-Ti",
"density": 8.487151903426145,
"density_atomic": 0.07111087843568326,
"volume": 112.50036810100241,
"volume_molar": 8.46866315320063,
"formula_full": "Ti1 Mn1 Ni4 Sn2",
"formula_reduced": "TiMn(Ni2Sn)2",
"formula_anonymous": "ABC2D4",
"energy": -50.52490088,
"energy_per_atom": -6.31561261,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:28.496000Z",
"spacegroup": 166
},
{
"id": "mp-1233305",
"created_at": "2022-09-04T14:41:47.083066Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.178562 0.063061 0.041687\n2.480115 6.821246 0.124834\n2.620865 2.180767 9.343727\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.410642 0.588902 0.338548 K\n0.589358 0.411098 0.661452 K\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.279240 0.139904 0.191334 P\n0.150320 0.300419 0.701864 P\n0.173352 0.857060 0.786999 P\n0.826648 0.142940 0.213001 P\n0.849680 0.699581 0.298136 P\n0.720760 0.860096 0.808666 P\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.042638 0.180815 0.177891 O\n0.966831 0.403975 0.624380 O\n0.304475 0.345362 0.093948 O\n0.116394 0.082542 0.802547 O\n0.293328 0.099117 0.345572 O\n0.154123 0.401954 0.812866 O\n0.347207 0.263323 0.593352 O\n0.269377 0.710170 0.913518 O\n0.403725 0.962278 0.120561 O\n0.709903 0.168252 0.359286 O\n0.290097 0.831748 0.640714 O\n0.596275 0.037722 0.879439 O\n0.730623 0.289830 0.086482 O\n0.652793 0.736677 0.406648 O\n0.845877 0.598046 0.187134 O\n0.706672 0.900883 0.654428 O\n0.883606 0.917458 0.197453 O\n0.695525 0.654638 0.906052 O\n0.033169 0.596025 0.375620 O\n0.957362 0.819185 0.822109 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
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"Mg",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-Mn-O-P",
"density": 2.636497624008316,
"density_atomic": 0.07274858522475448,
"volume": 453.61706895120403,
"volume_molar": 8.27801769806902,
"formula_full": "K2 Mg1 Mn2 P6 H2 O20",
"formula_reduced": "K2MgMn2P6(HO10)2",
"formula_anonymous": "AB2C2D2E6F20",
"energy": -243.25852575,
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"energy_uncorrected": -226.18252575,
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"updated_at": "2021-11-28T01:35:24.085000Z",
"spacegroup": 2
},
{
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{
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{
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}