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{
"id": "mp-1199288",
"created_at": "2022-09-04T14:44:13.400949Z",
"structure_string": "Sr26 Hg116\n1.0\n0.000000 -0.000000 -15.774717\n-8.538670 -14.789406 0.000000\n-8.538670 14.789406 -0.000000\nSr Hg\n26 116\ndirect\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.750000 0.459304 0.918605 Sr\n0.750000 0.459304 0.540696 Sr\n0.750000 0.081395 0.540696 Sr\n0.250000 0.540696 0.081395 Sr\n0.250000 0.540696 0.459304 Sr\n0.250000 0.918605 0.459304 Sr\n0.750000 0.124795 0.249589 Sr\n0.750000 0.124791 0.875209 Sr\n0.750000 0.750411 0.875205 Sr\n0.250000 0.875205 0.750411 Sr\n0.250000 0.875209 0.124791 Sr\n0.250000 0.249589 0.124795 Sr\n0.557441 0.792370 0.584742 Sr\n0.557438 0.792373 0.207627 Sr\n0.557441 0.415258 0.207629 Sr\n0.442559 0.207629 0.415258 Sr\n0.442562 0.207627 0.792373 Sr\n0.442559 0.584742 0.792370 Sr\n0.057441 0.207629 0.415258 Sr\n0.057438 0.207627 0.792373 Sr\n0.057441 0.584742 0.792370 Sr\n0.942559 0.792370 0.584742 Sr\n0.942562 0.792373 0.207627 Sr\n0.942559 0.415258 0.207629 Sr\n0.750000 1.000000 0.000000 Hg\n0.250000 0.000000 1.000000 Hg\n0.250000 0.666666 0.333334 Hg\n0.750000 0.333334 0.666666 Hg\n0.592468 0.666672 0.333328 Hg\n0.407532 0.333328 0.666672 Hg\n0.092468 0.333328 0.666672 Hg\n0.907532 0.666672 0.333328 Hg\n0.500000 0.500000 -0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n-0.000000 -0.000000 0.500000 Hg\n0.750000 0.733849 0.467699 Hg\n0.750000 0.733853 0.266147 Hg\n0.750000 0.532301 0.266151 Hg\n0.250000 0.266151 0.532301 Hg\n0.250000 0.266147 0.733853 Hg\n0.250000 0.467699 0.733849 Hg\n0.500000 0.800588 0.999999 Hg\n0.500000 0.199412 0.199412 Hg\n0.500000 0.999999 0.800588 Hg\n0.500000 0.199412 0.000001 Hg\n0.500000 0.000001 0.199412 Hg\n0.500000 0.800588 0.800588 Hg\n0.000000 0.199412 0.000001 Hg\n-0.000000 0.800588 0.800588 Hg\n-0.000000 0.000001 0.199412 Hg\n-0.000000 0.800588 0.999999 Hg\n0.000000 0.999999 0.800588 Hg\n-0.000000 0.199412 0.199412 Hg\n0.750000 0.920466 0.648578 Hg\n0.750000 0.728115 0.079530 Hg\n0.750000 0.351420 0.271889 Hg\n0.750000 0.728111 0.648580 Hg\n0.750000 0.351422 0.079534 Hg\n0.750000 0.920470 0.271885 Hg\n0.250000 0.079534 0.351422 Hg\n0.250000 0.271885 0.920470 Hg\n0.250000 0.648580 0.728111 Hg\n0.250000 0.271889 0.351420 Hg\n0.250000 0.648578 0.920466 Hg\n0.250000 0.079530 0.728115 Hg\n0.655961 0.906854 0.813708 Hg\n0.655961 0.906853 0.093147 Hg\n0.655961 0.186292 0.093146 Hg\n0.344039 0.093146 0.186292 Hg\n0.344039 0.093147 0.906853 Hg\n0.344039 0.813708 0.906854 Hg\n0.155961 0.093146 0.186292 Hg\n0.155961 0.093147 0.906853 Hg\n0.155961 0.813708 0.906854 Hg\n0.844039 0.906854 0.813708 Hg\n0.844039 0.906853 0.093147 Hg\n0.844039 0.186292 0.093146 Hg\n0.648568 0.562215 0.124429 Hg\n0.648566 0.562218 0.437782 Hg\n0.648568 0.875571 0.437785 Hg\n0.351432 0.437785 0.875571 Hg\n0.351434 0.437782 0.562218 Hg\n0.351432 0.124429 0.562215 Hg\n0.148568 0.437785 0.875571 Hg\n0.148566 0.437782 0.562218 Hg\n0.148568 0.124429 0.562215 Hg\n0.851432 0.562215 0.124429 Hg\n0.851434 0.562218 0.437782 Hg\n0.851432 0.875571 0.437785 Hg\n0.555874 0.400100 0.800207 Hg\n0.555864 0.400100 0.599900 Hg\n0.555874 0.199793 0.599900 Hg\n0.444126 0.599900 0.199793 Hg\n0.444136 0.599900 0.400100 Hg\n0.444126 0.800207 0.400100 Hg\n0.055874 0.599900 0.199793 Hg\n0.055864 0.599900 0.400100 Hg\n0.055874 0.800207 0.400100 Hg\n0.944126 0.400100 0.800207 Hg\n0.944136 0.400100 0.599900 Hg\n0.944126 0.199793 0.599900 Hg\n0.659680 0.234099 0.468194 Hg\n0.659681 0.234095 0.765905 Hg\n0.659680 0.531806 0.765901 Hg\n0.340320 0.765901 0.531806 Hg\n0.340319 0.765905 0.234095 Hg\n0.340320 0.468194 0.234099 Hg\n0.159680 0.765901 0.531806 Hg\n0.159681 0.765905 0.234095 Hg\n0.159680 0.468194 0.234099 Hg\n0.840320 0.234099 0.468194 Hg\n0.840319 0.234095 0.765905 Hg\n0.840320 0.531806 0.765901 Hg\n0.605097 0.634941 0.960312 Hg\n0.605095 0.325375 0.365061 Hg\n0.605096 0.039685 0.674627 Hg\n0.605096 0.325373 0.960315 Hg\n0.605097 0.039688 0.365059 Hg\n0.605095 0.634939 0.674625 Hg\n0.394903 0.365059 0.039688 Hg\n0.394905 0.674625 0.634939 Hg\n0.394904 0.960315 0.325373 Hg\n0.394904 0.674627 0.039685 Hg\n0.394903 0.960312 0.634941 Hg\n0.394905 0.365061 0.325375 Hg\n0.105097 0.365059 0.039688 Hg\n0.105095 0.674625 0.634939 Hg\n0.105096 0.960315 0.325373 Hg\n0.105096 0.674627 0.039685 Hg\n0.105097 0.960312 0.634941 Hg\n0.105095 0.365061 0.325375 Hg\n0.894903 0.634941 0.960312 Hg\n0.894905 0.325375 0.365061 Hg\n0.894904 0.039685 0.674627 Hg\n0.894904 0.325373 0.960315 Hg\n0.894903 0.039688 0.365059 Hg\n0.894905 0.634939 0.674625 Hg\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 10.647532940173255,
"density_atomic": 0.035641486693769625,
"volume": 3984.1211232308824,
"volume_molar": 16.896435358440623,
"formula_full": "Sr26 Hg116",
"formula_reduced": "Sr13Hg58",
"formula_anonymous": "A13B58",
"energy": -120.05681049,
"energy_per_atom": -0.8454704964084507,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.05681049,
"band_gap": 0.0032,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2929309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.247000Z",
"spacegroup": 194
},
{
"id": "mp-1202078",
"created_at": "2022-09-04T14:44:25.867171Z",
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"nsites": 176,
"nelements": 4,
"elements": [
"Tl",
"Zn",
"C",
"N"
],
"chemical_system": "C-N-Tl-Zn",
"density": 3.8455778330709647,
"density_atomic": 0.044054792196323425,
"volume": 3995.025086389762,
"volume_molar": 13.66966102839222,
"formula_full": "Tl32 Zn16 C64 N64",
"formula_reduced": "Tl2Zn(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -1198.79832987,
"energy_per_atom": -6.811354146988637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.69432987,
"band_gap": 4.7266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.798000Z",
"spacegroup": 219
},
{
"id": "mp-1204253",
"created_at": "2022-09-04T14:40:11.395868Z",
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"elements": [
"Cu",
"Se",
"O"
],
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"density": 4.327365993061194,
"density_atomic": 0.06804618349937748,
"volume": 3997.2851673964697,
"volume_molar": 8.85007865291239,
"formula_full": "Cu64 Se48 O160",
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"energy": -1513.3022028500002,
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"updated_at": "2021-11-28T01:34:54.539000Z",
"spacegroup": 14
},
{
"id": "mp-1030015",
"created_at": "2022-09-04T14:43:16.555621Z",
"structure_string": "Mg108 W36 N144\n1.0\n0.000000 15.989142 0.000028\n27.697809 0.000000 0.000000\n0.000000 -0.000876 -9.028662\nMg W N\n108 36 144\ndirect\n0.999981 0.999960 0.754052 Mg\n0.499981 0.500040 0.254052 Mg\n0.999994 0.666648 0.861535 Mg\n0.499994 0.833352 0.361535 Mg\n0.500039 0.833353 0.828632 Mg\n0.000039 0.666647 0.328632 Mg\n0.673881 0.984051 0.885176 Mg\n0.639132 0.671082 0.885139 Mg\n0.186980 0.844899 0.885294 Mg\n0.173881 0.515949 0.385176 Mg\n0.139132 0.828918 0.385139 Mg\n0.686980 0.655101 0.385294 Mg\n0.839882 0.830419 0.585886 Mg\n0.325803 0.664867 0.586472 Mg\n0.834376 0.504704 0.586126 Mg\n0.339882 0.669581 0.085886 Mg\n0.825803 0.835133 0.086472 Mg\n0.334375 0.995296 0.086126 Mg\n0.802759 0.951660 0.565840 Mg\n0.526101 0.622844 0.565433 Mg\n0.171055 0.925546 0.565515 Mg\n0.302759 0.548340 0.065840 Mg\n0.026101 0.877156 0.065433 Mg\n0.671055 0.574454 0.065515 Mg\n0.854380 0.929180 0.895684 Mg\n0.466585 0.608231 0.895339 Mg\n0.178977 0.962579 0.895526 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"nsites": 288,
"nelements": 3,
"elements": [
"Mg",
"W",
"N"
],
"chemical_system": "Mg-N-W",
"density": 4.676264871407982,
"density_atomic": 0.07202752921402472,
"volume": 3998.4711837640343,
"volume_molar": 8.36088760188571,
"formula_full": "Mg108 W36 N144",
"formula_reduced": "Mg3WN4",
"formula_anonymous": "AB3C4",
"energy": -2083.02990552,
"energy_per_atom": -7.2327427275,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -2031.04590552,
"band_gap": 3.7059,
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"is_magnetic": false,
"total_magnetization": 0.0042511,
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"updated_at": "2021-11-28T01:36:04.884000Z",
"spacegroup": 159
},
{
"id": "mp-680434",
"created_at": "2022-09-04T14:47:19.717755Z",
"structure_string": "Na26 Cd141\n1.0\n10.851371 -18.795126 0.000000\n10.851371 18.795126 0.000000\n0.000000 0.000000 9.806433\nNa Cd\n26 141\ndirect\n0.241638 0.758362 0.000000 Na\n0.758362 0.241638 0.000000 Na\n0.516724 0.758362 0.000000 Na\n0.723582 0.723582 0.691450 Na\n0.575600 0.151199 0.500000 Na\n0.241638 0.483276 0.000000 Na\n0.000000 0.000000 0.823708 Na\n0.000000 0.723582 0.691450 Na\n0.424400 0.848801 0.500000 Na\n0.000000 0.000000 0.176292 Na\n0.848801 0.424400 0.500000 Na\n0.723582 0.000000 0.691450 Na\n0.575600 0.424400 0.500000 Na\n0.424400 0.575600 0.500000 Na\n0.723582 0.723582 0.308550 Na\n0.000000 0.723582 0.308550 Na\n0.758362 0.516724 0.000000 Na\n0.000000 0.276418 0.691450 Na\n0.000000 0.276418 0.308550 Na\n0.483276 0.241638 0.000000 Na\n0.276418 0.000000 0.691450 Na\n0.276418 0.000000 0.308550 Na\n0.723582 0.000000 0.308550 Na\n0.151199 0.575600 0.500000 Na\n0.276418 0.276418 0.308550 Na\n0.276418 0.276418 0.691450 Na\n0.357718 0.178859 0.243085 Cd\n0.811230 0.905615 0.238369 Cd\n0.188770 0.094385 0.238369 Cd\n0.178859 0.357718 0.756915 Cd\n0.591852 0.720994 0.500000 Cd\n0.420428 0.000000 0.500000 Cd\n0.821141 0.642282 0.756915 Cd\n0.150329 0.150329 0.000000 Cd\n0.454449 0.110888 0.224029 Cd\n0.178859 0.821141 0.756915 Cd\n0.110888 0.656439 0.224029 Cd\n0.591852 0.870857 0.500000 Cd\n0.545551 0.889112 0.224029 Cd\n0.083440 0.766779 0.000000 Cd\n0.233221 0.916560 0.000000 Cd\n0.446247 0.553753 0.000000 Cd\n0.094385 0.905615 0.238369 Cd\n0.656439 0.545551 0.224029 Cd\n0.821141 0.642282 0.243085 Cd\n0.889112 0.545551 0.224029 Cd\n0.138265 0.138265 0.500000 Cd\n0.579572 0.579572 0.500000 Cd\n0.110888 0.454449 0.775971 Cd\n0.761606 0.380803 0.161258 Cd\n0.476292 0.738146 0.654670 Cd\n0.107506 0.553753 0.000000 Cd\n0.129143 0.408148 0.500000 Cd\n0.150329 0.000000 0.000000 Cd\n0.642282 0.821141 0.756915 Cd\n0.094385 0.188770 0.238369 Cd\n0.606640 0.000000 0.000000 Cd\n0.343561 0.454449 0.224029 Cd\n0.000000 0.579572 0.500000 Cd\n0.454449 0.343561 0.224029 Cd\n0.000000 0.500000 0.246198 Cd\n0.136498 0.272996 0.500000 Cd\n0.000000 0.861735 0.500000 Cd\n0.138265 0.000000 0.500000 Cd\n0.333333 0.666667 0.500000 Cd\n0.863502 0.727004 0.500000 Cd\n0.279006 0.870857 0.500000 Cd\n0.861735 0.861735 0.500000 Cd\n0.870857 0.279006 0.500000 Cd\n0.870857 0.591852 0.500000 Cd\n0.083440 0.316660 0.000000 Cd\n0.849671 0.000000 0.000000 Cd\n0.380803 0.761606 0.838742 Cd\n0.905615 0.811230 0.761631 Cd\n0.233221 0.316660 0.000000 Cd\n0.136498 0.863502 0.500000 Cd\n0.000000 0.420428 0.500000 Cd\n0.553753 0.107506 0.000000 Cd\n0.738146 0.476292 0.654670 Cd\n0.343561 0.889112 0.224029 Cd\n0.683340 0.916560 0.000000 Cd\n0.261854 0.523708 0.654670 Cd\n0.811230 0.905615 0.761631 Cd\n0.821141 0.178859 0.756915 Cd\n0.408148 0.279006 0.500000 Cd\n0.892494 0.446247 0.000000 Cd\n0.094385 0.188770 0.761631 Cd\n0.738146 0.476292 0.345330 Cd\n0.738146 0.261854 0.654670 Cd\n0.000000 0.606640 0.000000 Cd\n0.863502 0.136498 0.500000 Cd\n0.000000 0.138265 0.500000 Cd\n0.905615 0.094385 0.238369 Cd\n0.446247 0.892494 0.000000 Cd\n0.545551 0.656439 0.224029 Cd\n0.656439 0.545551 0.775971 Cd\n0.261854 0.523708 0.345330 Cd\n0.178859 0.357718 0.243085 Cd\n0.238394 0.619197 0.838742 Cd\n0.454449 0.343561 0.775971 Cd\n0.545551 0.889112 0.775971 Cd\n0.000000 0.849671 0.000000 Cd\n0.188770 0.094385 0.761631 Cd\n0.420428 0.420428 0.500000 Cd\n0.000000 0.393360 0.000000 Cd\n0.000000 0.500000 0.753802 Cd\n0.619197 0.380803 0.161258 Cd\n0.000000 0.150329 0.000000 Cd\n0.110888 0.454449 0.224029 Cd\n0.523708 0.261854 0.345330 Cd\n0.408148 0.129143 0.500000 Cd\n0.889112 0.545551 0.775971 Cd\n0.316660 0.233221 0.000000 Cd\n0.500000 0.000000 0.753802 Cd\n0.129143 0.720994 0.500000 Cd\n0.727004 0.863502 0.500000 Cd\n0.380803 0.619197 0.161258 Cd\n0.720994 0.591852 0.500000 Cd\n0.393360 0.000000 0.000000 Cd\n0.916560 0.233221 0.000000 Cd\n0.766779 0.083440 0.000000 Cd\n0.357718 0.178859 0.756915 Cd\n0.849671 0.849671 0.000000 Cd\n0.272996 0.136498 0.500000 Cd\n0.500000 0.500000 0.246198 Cd\n0.500000 0.500000 0.753802 Cd\n0.821141 0.178859 0.243085 Cd\n0.523708 0.261854 0.654670 Cd\n0.666667 0.333333 0.500000 Cd\n0.178859 0.821141 0.243085 Cd\n0.619197 0.238394 0.161258 Cd\n0.343561 0.454449 0.775971 Cd\n0.619197 0.380803 0.838742 Cd\n0.861735 0.000000 0.500000 Cd\n0.380803 0.619197 0.838742 Cd\n0.545551 0.656439 0.775971 Cd\n0.656439 0.110888 0.775971 Cd\n0.761606 0.380803 0.838742 Cd\n0.738146 0.261854 0.345330 Cd\n0.261854 0.738146 0.345330 Cd\n0.393360 0.393360 0.000000 Cd\n0.656439 0.110888 0.224029 Cd\n0.238394 0.619197 0.161258 Cd\n0.889112 0.343561 0.775971 Cd\n0.553753 0.446247 0.000000 Cd\n0.316660 0.083440 0.000000 Cd\n0.905615 0.094385 0.761631 Cd\n0.476292 0.738146 0.345330 Cd\n0.343561 0.889112 0.775971 Cd\n0.619197 0.238394 0.838742 Cd\n0.720994 0.129143 0.500000 Cd\n0.454449 0.110888 0.775971 Cd\n0.916560 0.683340 0.000000 Cd\n0.889112 0.343561 0.224029 Cd\n0.094385 0.905615 0.761631 Cd\n0.000000 0.000000 0.500000 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"nsites": 167,
"nelements": 2,
"elements": [
"Na",
"Cd"
],
"chemical_system": "Cd-Na",
"density": 6.827834141102784,
"density_atomic": 0.04174894992948211,
"volume": 4000.1006080890334,
"volume_molar": 14.424652045553145,
"formula_full": "Na26 Cd141",
"formula_reduced": "Na26Cd141",
"formula_anonymous": "A26B141",
"energy": -176.73890609,
"energy_per_atom": -1.0583168029341317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.73890609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0172326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.081000Z",
"spacegroup": 191
},
{
"id": "mp-1203403",
"created_at": "2022-09-04T14:46:02.018746Z",
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"nelements": 3,
"elements": [
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-S",
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{
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0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 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"elements": [
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H\n0.716235 0.663187 0.305147 H\n0.783765 0.163187 0.694853 H\n0.783765 0.663187 0.805147 H\n0.716235 0.163187 0.194853 H\n0.283765 0.336813 0.694853 H\n0.216235 0.836813 0.305147 H\n0.327662 0.371516 0.210075 H\n0.172338 0.871516 0.789925 H\n0.827662 0.628484 0.289925 H\n0.672338 0.128484 0.710075 H\n0.672338 0.628484 0.789925 H\n0.827662 0.128484 0.210075 H\n0.172338 0.371516 0.710075 H\n0.327662 0.871516 0.289925 H\n0.068860 0.488190 0.922393 Pt\n0.431140 0.988190 0.077607 Pt\n0.568860 0.511810 0.577607 Pt\n0.931140 0.011810 0.422393 Pt\n0.931140 0.511810 0.077607 Pt\n0.568860 0.011810 0.922393 Pt\n0.431140 0.488190 0.422393 Pt\n0.068860 0.988190 0.577607 Pt\n0.068453 0.180173 0.053203 C\n0.431547 0.680173 0.946797 C\n0.568453 0.819827 0.446797 C\n0.931547 0.319827 0.553203 C\n0.931547 0.819827 0.946797 C\n0.568453 0.319827 0.053203 C\n0.431547 0.180173 0.553203 C\n0.068453 0.680173 0.446797 C\n0.062986 0.159467 0.140328 C\n0.437014 0.659467 0.859672 C\n0.562986 0.840533 0.359672 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O\n0.275625 0.507578 0.660256 O\n0.224375 0.007578 0.339744 O\n",
"nsites": 392,
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"elements": [
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],
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"density": 1.3825669206516862,
"density_atomic": 0.09775422948699064,
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"volume_molar": 6.160491256085693,
"formula_full": "Li16 H256 Pt8 C96 O16",
"formula_reduced": "Li2H32Pt(C6O)2",
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"energy": -2012.48226058,
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"updated_at": "2021-11-28T01:34:37.020000Z",
"spacegroup": 61
},
{
"id": "mp-559917",
"created_at": "2022-09-04T14:47:13.451146Z",
"structure_string": "P32 N16 Cl80 O16\n1.0\n20.565979 0.000000 0.000000\n0.000000 13.245559 0.000000\n0.000000 5.598126 14.725323\nP N Cl O\n32 16 80 16\ndirect\n0.245301 0.976036 0.553507 P\n0.747742 0.526785 0.951671 P\n0.752258 0.526785 0.451671 P\n0.223532 0.806739 0.737784 P\n0.247742 0.473215 0.548329 P\n0.514171 0.551689 0.716589 P\n0.723532 0.193261 0.762216 P\n0.254699 0.976036 0.053507 P\n0.492086 0.735150 0.544895 P\n0.754699 0.023964 0.446493 P\n0.992086 0.264850 0.955105 P\n0.507914 0.264850 0.455105 P\n0.502259 0.794589 0.966190 P\n0.790668 0.685659 0.771864 P\n0.985829 0.551689 0.216589 P\n0.994620 0.030798 0.717667 P\n0.497741 0.205411 0.033810 P\n0.276468 0.806739 0.237784 P\n0.494620 0.969202 0.782333 P\n0.745301 0.023964 0.946493 P\n0.005380 0.969202 0.282333 P\n0.290668 0.314341 0.728136 P\n0.709332 0.685659 0.271864 P\n0.776468 0.193261 0.262216 P\n0.007914 0.735150 0.044895 P\n0.002259 0.205411 0.533810 P\n0.505380 0.030798 0.217667 P\n0.014171 0.448311 0.783411 P\n0.209332 0.314341 0.228136 P\n0.252258 0.473215 0.048329 P\n0.485829 0.448311 0.283411 P\n0.997741 0.794589 0.466190 P\n0.501684 0.093214 0.109704 N\n0.752866 0.128556 0.856067 N\n0.247134 0.871444 0.143933 N\n0.513472 0.336213 0.353845 N\n0.249464 0.372595 0.642738 N\n0.750536 0.627405 0.357262 N\n0.001684 0.906786 0.390296 N\n0.252866 0.871444 0.643933 N\n0.749464 0.627405 0.857262 N\n0.013472 0.663787 0.146155 N\n0.498316 0.906786 0.890296 N\n0.986528 0.336213 0.853845 N\n0.998316 0.093214 0.609704 N\n0.747134 0.128556 0.356067 N\n0.486528 0.663787 0.646155 N\n0.250536 0.372595 0.142738 N\n0.893427 0.581610 0.248863 Cl\n0.270273 0.608681 0.575651 Cl\n0.938227 0.900775 0.224290 Cl\n0.987683 0.813051 0.585303 Cl\n0.656272 0.031768 0.000474 Cl\n0.924255 0.818140 0.011167 Cl\n0.361282 0.734051 0.236614 Cl\n0.487683 0.186949 0.914697 Cl\n0.764982 0.893291 0.407966 Cl\n0.843728 0.031768 0.500474 Cl\n0.290742 0.888926 0.320996 Cl\n0.709258 0.111074 0.679004 Cl\n0.076166 0.299654 0.541912 Cl\n0.735018 0.893291 0.907966 Cl\n0.422664 0.846787 0.513288 Cl\n0.575745 0.818140 0.511167 Cl\n0.534681 0.462890 0.167558 Cl\n0.229727 0.608681 0.075651 Cl\n0.424255 0.181860 0.488833 Cl\n0.741435 0.811206 0.688726 Cl\n0.393427 0.418390 0.251137 Cl\n0.790742 0.111074 0.179004 Cl\n0.577336 0.153213 0.486712 Cl\n0.156272 0.968232 0.499526 Cl\n0.826193 0.540721 0.025631 Cl\n0.758565 0.811206 0.188726 Cl\n0.283996 0.688109 0.805129 Cl\n0.438227 0.099225 0.275710 Cl\n0.264982 0.106709 0.092034 Cl\n0.875390 0.746752 0.792541 Cl\n0.077336 0.846787 0.013288 Cl\n0.016490 0.659965 0.955629 Cl\n0.922664 0.153213 0.986712 Cl\n0.729727 0.391319 0.424349 Cl\n0.606573 0.581610 0.748863 Cl\n0.861282 0.265949 0.263386 Cl\n0.512317 0.813051 0.085303 Cl\n0.241435 0.188794 0.811274 Cl\n0.326193 0.459279 0.474369 Cl\n0.075745 0.181860 0.988833 Cl\n0.483510 0.659965 0.455629 Cl\n0.590604 0.075042 0.260790 Cl\n0.576750 0.299021 0.019327 Cl\n0.061773 0.099225 0.775710 Cl\n0.090604 0.924958 0.239210 Cl\n0.423250 0.700979 0.980673 Cl\n0.375390 0.253248 0.707459 Cl\n0.716004 0.311891 0.194871 Cl\n0.687041 0.598154 0.195193 Cl\n0.465319 0.537110 0.832442 Cl\n0.983510 0.340035 0.044371 Cl\n0.343728 0.968232 0.999526 Cl\n0.012317 0.186949 0.414697 Cl\n0.173807 0.459279 0.974369 Cl\n0.624610 0.746752 0.292541 Cl\n0.034681 0.537110 0.332442 Cl\n0.312959 0.401846 0.804807 Cl\n0.965319 0.462890 0.667558 Cl\n0.673807 0.540721 0.525631 Cl\n0.638718 0.265949 0.763386 Cl\n0.258565 0.188794 0.311274 Cl\n0.770273 0.391319 0.924349 Cl\n0.138718 0.734051 0.736614 Cl\n0.561773 0.900775 0.724290 Cl\n0.516490 0.340035 0.544371 Cl\n0.124610 0.253248 0.207459 Cl\n0.423834 0.299654 0.041912 Cl\n0.187041 0.401846 0.304807 Cl\n0.106573 0.418390 0.751137 Cl\n0.923250 0.299021 0.519327 Cl\n0.909396 0.075042 0.760790 Cl\n0.812959 0.598154 0.695193 Cl\n0.076750 0.700979 0.480673 Cl\n0.235018 0.106709 0.592034 Cl\n0.216004 0.688109 0.305129 Cl\n0.923834 0.700346 0.458088 Cl\n0.576166 0.700346 0.958088 Cl\n0.209258 0.888926 0.820996 Cl\n0.783996 0.311891 0.694871 Cl\n0.409396 0.924958 0.739210 Cl\n0.202512 0.993283 0.985237 O\n0.797488 0.006717 0.014763 O\n0.498653 0.912257 0.249257 O\n0.813152 0.512831 0.504330 O\n0.001347 0.912257 0.749257 O\n0.686848 0.512831 0.004330 O\n0.988681 0.452209 0.194683 O\n0.702512 0.006717 0.514763 O\n0.998653 0.087743 0.250743 O\n0.313152 0.487169 0.995670 O\n0.501347 0.087743 0.750743 O\n0.297488 0.993283 0.485237 O\n0.511319 0.452209 0.694683 O\n0.488681 0.547791 0.305317 O\n0.011319 0.547791 0.805317 O\n0.186848 0.487169 0.495670 O\n",
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"elements": [
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],
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"volume": 4011.294142041568,
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"formula_full": "P32 N16 Cl80 O16",
"formula_reduced": "P2NCl5O",
"formula_anonymous": "ABC2D5",
"energy": -720.07348116,
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"updated_at": "2021-11-28T01:38:00.855000Z",
"spacegroup": 14
}
]
}