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{
"id": "mp-1179892",
"created_at": "2022-09-04T14:39:26.504076Z",
"structure_string": "Pb8 C4 Cl8 O12\n1.0\n8.710432 0.000000 0.000000\n0.492386 8.981989 0.000000\n0.137084 0.301105 9.072283\nPb C Cl O\n8 4 8 12\ndirect\n0.138314 0.685456 0.651183 Pb\n0.210725 0.177966 0.664741 Pb\n0.695894 0.779621 0.886469 Pb\n0.429271 0.719804 0.261691 Pb\n0.889396 0.805290 0.313121 Pb\n0.805737 0.321233 0.407692 Pb\n0.639092 0.232549 0.829431 Pb\n0.248040 0.244580 0.123143 Pb\n0.314117 0.471104 0.819420 C\n0.678124 0.501251 0.166920 C\n0.843842 0.512269 0.671140 C\n0.171486 0.514821 0.284516 C\n0.512991 0.203549 0.541785 Cl\n0.024690 0.249686 0.914215 Cl\n0.089047 0.040710 0.337999 Cl\n0.379230 0.009153 0.870878 Cl\n0.638979 0.973254 0.172836 Cl\n0.848129 0.998521 0.676034 Cl\n0.445923 0.766884 0.555457 Cl\n0.974061 0.789781 0.030859 Cl\n0.729500 0.368272 0.146738 O\n0.287246 0.602452 0.865178 O\n0.068095 0.424709 0.250622 O\n0.722595 0.435193 0.672772 O\n0.871736 0.605510 0.771397 O\n0.616192 0.588103 0.065206 O\n0.316396 0.475556 0.258835 O\n0.140093 0.644775 0.340273 O\n0.389183 0.365846 0.894951 O\n0.942034 0.497896 0.561965 O\n0.680716 0.554934 0.303334 O\n0.259124 0.439270 0.689196 O\n",
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},
{
"id": "mp-17385",
"created_at": "2022-09-04T14:39:29.465536Z",
"structure_string": "Rb4 Cr4 O14\n1.0\n3.922341 6.901031 0.000000\n-3.922341 6.901031 0.000000\n0.000000 0.007593 7.873304\nRb Cr O\n4 4 14\ndirect\n0.999870 0.706060 0.852286 Rb\n0.293940 0.000130 0.647714 Rb\n0.000130 0.293940 0.147714 Rb\n0.706060 0.999870 0.352286 Rb\n0.576458 0.223321 0.857249 Cr\n0.776679 0.423542 0.642751 Cr\n0.423542 0.776679 0.142751 Cr\n0.223321 0.576458 0.357249 Cr\n0.579211 0.420789 0.750000 O\n0.420789 0.579211 0.250000 O\n0.636218 0.044815 0.721280 O\n0.955185 0.363782 0.778720 O\n0.363782 0.955185 0.278720 O\n0.044815 0.636218 0.221280 O\n0.356215 0.301607 0.929719 O\n0.698393 0.643785 0.570281 O\n0.140014 0.738097 0.511522 O\n0.261903 0.859986 0.988478 O\n0.859986 0.261903 0.488478 O\n0.738097 0.140014 0.011522 O\n0.301607 0.356215 0.429719 O\n0.643785 0.698393 0.070281 O\n",
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"elements": [
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"volume": 426.23228480508374,
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"formula_full": "Rb4 Cr4 O14",
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"updated_at": "2021-11-28T01:34:34.476000Z",
"spacegroup": 15
},
{
"id": "mp-1246353",
"created_at": "2022-09-04T14:39:22.284327Z",
"structure_string": "Na12 Re8 N20\n1.0\n9.901067 0.132141 0.326298\n-8.146912 9.613437 -0.000127\n3.508328 2.973184 7.341684\nNa Re N\n12 8 20\ndirect\n0.554897 0.679782 0.944940 Na\n0.445107 0.320223 0.499830 Na\n0.804662 0.624882 0.070048 Na\n0.195338 0.375115 0.874722 Na\n0.617451 0.236333 0.772337 Na\n0.382537 0.763666 0.389792 Na\n0.855208 0.118881 0.403452 Na\n0.144796 0.881122 0.258655 Na\n0.999999 0.000003 0.574693 Na\n0.000002 0.500001 0.824681 Na\n0.999998 0.500002 0.248675 Na\n0.000000 0.000004 0.998657 Na\n0.222768 0.441415 0.440720 Re\n0.777216 0.558577 0.663486 Re\n0.660065 0.718643 0.472075 Re\n0.339946 0.281365 0.132115 Re\n0.410035 0.792514 0.774619 Re\n0.589960 0.207480 0.184661 Re\n0.174989 0.882469 0.642139 Re\n0.825004 0.117517 0.817143 Re\n0.273080 0.565707 0.277629 N\n0.726915 0.434285 0.550713 N\n0.858328 0.792620 0.235000 N\n0.141662 0.207371 0.093351 N\n0.955818 0.849661 0.810639 N\n0.044193 0.150341 0.766449 N\n0.743503 0.393849 0.166788 N\n0.256492 0.606148 0.910315 N\n0.303016 0.340704 0.328717 N\n0.697001 0.659304 0.631731 N\n0.378399 0.537690 0.541019 N\n0.621615 0.462309 0.919421 N\n0.247052 0.817939 0.770185 N\n0.752942 0.182057 0.017236 N\n0.388834 0.070890 0.449277 N\n0.611172 0.929116 0.838130 N\n0.601578 0.839263 0.527148 N\n0.398429 0.160752 0.128730 N\n0.076937 0.737685 0.539472 N\n0.923053 0.262316 0.616410 N\n",
"nsites": 40,
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"elements": [
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"density": 4.938775699103994,
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"volume": 687.8041364690882,
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"formula_full": "Na12 Re8 N20",
"formula_reduced": "Na3Re2N5",
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"energy": -296.41036731,
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"spacegroup": 80
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{
"id": "mp-17337",
"created_at": "2022-09-04T14:39:19.697339Z",
"structure_string": "Rb4 As4 O4 F16\n1.0\n6.108249 0.000000 0.000000\n0.000000 5.502863 0.000000\n0.000000 4.995893 14.172322\nRb As O F\n4 4 4 16\ndirect\n0.873224 0.650588 0.350987 Rb\n0.373224 0.349412 0.149013 Rb\n0.126776 0.349412 0.649013 Rb\n0.626776 0.650588 0.850987 Rb\n0.386564 0.019949 0.420170 As\n0.886564 0.980051 0.079830 As\n0.613436 0.980051 0.579830 As\n0.113436 0.019949 0.920170 As\n0.606813 0.820530 0.490823 O\n0.106813 0.179470 0.009177 O\n0.393187 0.179470 0.509177 O\n0.893187 0.820530 0.990823 O\n0.173256 0.796591 0.478225 F\n0.673256 0.203409 0.021775 F\n0.826744 0.203409 0.521775 F\n0.326744 0.796591 0.978225 F\n0.922487 0.244930 0.842098 F\n0.422487 0.755070 0.657902 F\n0.077513 0.755070 0.157902 F\n0.577513 0.244930 0.342098 F\n0.103508 0.852721 0.835622 F\n0.603508 0.147279 0.664378 F\n0.896492 0.147279 0.164378 F\n0.396492 0.852721 0.335622 F\n0.325885 0.225194 0.853147 F\n0.825885 0.774806 0.646853 F\n0.674115 0.774806 0.146853 F\n0.174115 0.225194 0.353147 F\n",
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],
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"density": 3.5190199778466704,
"density_atomic": 0.0587775645348683,
"volume": 476.37223865221074,
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"formula_full": "Rb4 As4 O4 F16",
"formula_reduced": "RbAsOF4",
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"energy": -145.42207692,
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"updated_at": "2021-11-28T01:34:34.472000Z",
"spacegroup": 14
},
{
"id": "mp-631633",
"created_at": "2022-09-04T14:39:29.831850Z",
"structure_string": "La1 Co1 Tc2\n1.0\n0.000000 3.225431 3.225431\n3.225431 0.000000 3.225431\n3.225431 3.225431 0.000000\nLa Co Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.744828164069682,
"density_atomic": 0.05960280909069219,
"volume": 67.11093086088547,
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"formula_full": "La1 Co1 Tc2",
"formula_reduced": "LaCoTc2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:34.463000Z",
"spacegroup": 225
},
{
"id": "mp-616378",
"created_at": "2022-09-04T14:39:42.067164Z",
"structure_string": "Cs2 Sn2 I6\n1.0\n8.817671 0.000000 0.000000\n0.000000 8.817671 0.000000\n0.000000 0.000000 6.308076\nCs Sn I\n2 2 6\ndirect\n0.500000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.709817 0.790183 0.500000 I\n0.209817 0.709817 0.500000 I\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.000000 I\n0.290183 0.209817 0.500000 I\n0.790183 0.290183 0.500000 I\n",
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"volume": 490.4612474200939,
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"formula_full": "Cs2 Sn2 I6",
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},
{
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"structure_string": "Gd4 Sb4 S4\n1.0\n3.010244 0.000000 2.820788\n2.803719 0.000000 -2.997997\n0.000000 17.512629 0.000000\nGd Sb S\n4 4 4\ndirect\n0.778366 0.251806 0.154539 Gd\n0.721634 0.248194 0.654539 Gd\n0.221634 0.748194 0.845461 Gd\n0.278366 0.751806 0.345461 Gd\n0.755802 0.748565 0.499301 Sb\n0.744198 0.751435 0.999301 Sb\n0.244198 0.251435 0.500699 Sb\n0.255802 0.248565 0.000699 Sb\n0.780790 0.249913 0.313656 S\n0.719210 0.250087 0.813656 S\n0.219210 0.750087 0.686344 S\n0.280790 0.749913 0.186344 S\n",
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"formula_full": "Gd4 Sb4 S4",
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{
"id": "mp-1112209",
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"structure_string": "K2 Al1 Hg1 F6\n1.0\n0.000000 4.394579 4.394579\n4.394579 0.000000 4.394579\n4.394579 4.394579 0.000000\nK Al Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.790970 0.209030 0.209030 F\n0.209030 0.209030 0.790970 F\n0.209030 0.790970 0.790970 F\n0.209030 0.790970 0.209030 F\n0.790970 0.209030 0.790970 F\n0.790970 0.790970 0.209030 F\n",
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"formula_full": "K2 Al1 Hg1 F6",
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{
"id": "mp-761240",
"created_at": "2022-09-04T14:39:14.405684Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n8.302736 0.000000 0.000000\n0.000000 7.059976 0.000000\n0.000000 3.141351 9.192298\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.860790 0.672602 0.663643 Li\n0.360790 0.327398 0.336357 Li\n0.859625 0.675555 0.160369 Li\n0.359625 0.324445 0.839631 Li\n0.497903 0.730413 0.143559 Mn\n0.997903 0.269587 0.856441 Mn\n0.500251 0.726984 0.642954 V\n0.000251 0.273016 0.357046 V\n0.179583 0.521580 0.550171 P\n0.784713 0.086705 0.643880 P\n0.284713 0.913295 0.356120 P\n0.679583 0.478420 0.449829 P\n0.178260 0.517551 0.049645 P\n0.787002 0.089337 0.142809 P\n0.287002 0.910663 0.857191 P\n0.678260 0.482449 0.950355 P\n0.328116 0.846441 0.725522 O\n0.695677 0.887037 0.681700 O\n0.037040 0.480949 0.656517 O\n0.343274 0.507011 0.625683 O\n0.676804 0.604868 0.551908 O\n0.433778 0.914421 0.448177 O\n0.153039 0.752002 0.451533 O\n0.653039 0.247998 0.548467 O\n0.933778 0.085579 0.551823 O\n0.176804 0.395132 0.448092 O\n0.843274 0.492989 0.374317 O\n0.537040 0.519051 0.343483 O\n0.324303 0.855962 0.221232 O\n0.704758 0.886787 0.187673 O\n0.195677 0.112963 0.318300 O\n0.828116 0.153559 0.274478 O\n0.035841 0.483185 0.155733 O\n0.340346 0.493560 0.126150 O\n0.672002 0.607903 0.053955 O\n0.437023 0.910022 0.951050 O\n0.155452 0.750688 0.951760 O\n0.655452 0.249312 0.048240 O\n0.937023 0.089978 0.048950 O\n0.172002 0.392097 0.946045 O\n0.840346 0.506440 0.873850 O\n0.535841 0.516815 0.844267 O\n0.204758 0.113213 0.812327 O\n0.824304 0.144038 0.778768 O\n",
"nsites": 44,
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},
{
"id": "mp-1289249",
"created_at": "2022-09-04T14:39:29.368624Z",
"structure_string": "Mn4 Si4 O12\n1.0\n5.304579 0.000008 -1.186761\n2.691905 4.671482 4.267053\n2.691892 -4.671477 4.267055\nMn Si O\n4 4 12\ndirect\n0.749986 0.260563 0.239453 Mn\n0.750158 0.898207 0.601676 Mn\n0.250000 0.739452 0.760562 Mn\n0.249978 0.101878 0.398143 Mn\n0.228657 0.209830 0.882372 Si\n0.271335 0.617625 0.290161 Si\n0.771333 0.790149 0.117629 Si\n0.728640 0.382375 0.709864 Si\n0.955609 0.361957 0.838754 O\n0.544371 0.661255 0.138048 O\n0.044364 0.638022 0.161282 O\n0.455611 0.338729 0.861991 O\n0.141954 0.136118 0.113344 O\n0.358022 0.386662 0.363891 O\n0.858010 0.863867 0.886668 O\n0.641973 0.613338 0.636139 O\n0.338798 0.032984 0.714361 O\n0.161229 0.785630 0.467010 O\n0.661205 0.967002 0.285648 O\n0.838769 0.214361 0.533004 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 3.6062093038657204,
"density_atomic": 0.08287593805671702,
"volume": 241.324568613785,
"volume_molar": 7.266452605192456,
"formula_full": "Mn4 Si4 O12",
"formula_reduced": "MnSiO3",
"formula_anonymous": "ABC3",
"energy": -173.39220894,
"energy_per_atom": -8.669610447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.47620894,
"band_gap": 2.6449,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.449000Z",
"spacegroup": 15
},
{
"id": "mp-1223238",
"created_at": "2022-09-04T14:39:23.586638Z",
"structure_string": "La3 Mn4 Ag1 O12\n1.0\n5.564778 0.000000 0.000000\n0.000000 5.529763 0.000000\n0.000000 0.095670 7.817815\nLa Mn Ag O\n3 4 1 12\ndirect\n0.498082 0.000000 0.000000 La\n0.999624 0.500000 0.000000 La\n0.499176 0.000000 0.500000 La\n0.999326 0.000690 0.745551 Mn\n0.499858 0.500181 0.254552 Mn\n0.999326 0.999310 0.254449 Mn\n0.499858 0.499819 0.745448 Mn\n0.999958 0.500000 0.500000 Ag\n0.719925 0.780699 0.781860 O\n0.225875 0.273456 0.272664 O\n0.225875 0.726544 0.727336 O\n0.719925 0.219301 0.218140 O\n0.053622 0.000000 0.000000 O\n0.561891 0.500000 0.500000 O\n0.769691 0.268550 0.789808 O\n0.287293 0.788132 0.268713 O\n0.938764 0.000000 0.500000 O\n0.444950 0.500000 0.000000 O\n0.287293 0.211868 0.731287 O\n0.769691 0.731450 0.210192 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-La-Mn-O",
"density": 6.46305861889994,
"density_atomic": 0.08313621436784255,
"volume": 240.56904866402104,
"volume_molar": 7.243703367770123,
"formula_full": "La3 Mn4 Ag1 O12",
"formula_reduced": "La3Mn4AgO12",
"formula_anonymous": "AB3C4D12",
"energy": -164.86069829999997,
"energy_per_atom": -8.243034914999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.9446983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0004313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.449000Z",
"spacegroup": 3
},
{
"id": "mp-1189034",
"created_at": "2022-09-04T14:39:08.228952Z",
"structure_string": "Cs2 Te4 O12\n1.0\n0.000000 5.274826 5.274826\n5.274826 0.000000 5.274826\n5.274826 5.274826 0.000000\nCs Te O\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.625000 0.125000 0.125000 Te\n0.125000 0.625000 0.125000 Te\n0.125000 0.125000 0.625000 Te\n0.125000 0.125000 0.125000 Te\n0.806687 0.193313 0.193313 O\n0.193313 0.806687 0.806687 O\n0.193313 0.193313 0.806687 O\n0.806687 0.806687 0.193313 O\n0.193313 0.806687 0.193313 O\n0.806687 0.193313 0.806687 O\n0.443313 0.056687 0.056687 O\n0.056687 0.443313 0.443313 O\n0.056687 0.056687 0.443313 O\n0.443313 0.443313 0.056687 O\n0.056687 0.443313 0.056687 O\n0.443313 0.056687 0.443313 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Te",
"O"
],
"chemical_system": "Cs-O-Te",
"density": 5.477235658721388,
"density_atomic": 0.061322251908368076,
"volume": 293.53129475572484,
"volume_molar": 9.820482080466805,
"formula_full": "Cs2 Te4 O12",
"formula_reduced": "Cs(TeO3)2",
"formula_anonymous": "AB2C6",
"energy": -103.35908736,
"energy_per_atom": -5.74217152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.11508736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.448000Z",
"spacegroup": 227
}
]
}