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{
"id": "mp-1208614",
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{
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{
"id": "mp-1025261",
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"structure_string": "Mg1 P1 Pd5\n1.0\n3.946650 0.000000 0.000000\n0.000000 3.946650 0.000000\n0.000000 0.000000 6.991161\nMg P Pd\n1 1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 P\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.703364 Pd\n0.000000 0.500000 0.703364 Pd\n0.500000 0.000000 0.296636 Pd\n0.000000 0.500000 0.296636 Pd\n",
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},
{
"id": "mp-1188834",
"created_at": "2022-09-04T14:41:27.841353Z",
"structure_string": "Tb4 Ge6 Ir7\n1.0\n-4.213084 4.213084 4.213084\n4.213084 -4.213084 4.213084\n4.213084 4.213084 -4.213084\nTb Ge Ir\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.681571 0.681571 0.000000 Ge\n0.318429 0.000000 0.318429 Ge\n0.000000 0.318429 0.318429 Ge\n0.318429 0.318429 0.000000 Ge\n0.681571 0.000000 0.681571 Ge\n0.000000 0.681571 0.681571 Ge\n0.750000 0.250000 0.500000 Ir\n0.750000 0.500000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n0.250000 0.500000 0.750000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.750000 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Tb4 Ge6 Ir7",
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{
"id": "mp-1023285",
"created_at": "2022-09-04T14:41:27.844227Z",
"structure_string": "Mg12 Al2 Si2\n1.0\n5.153185 0.000000 0.000000\n0.000000 6.068833 0.000000\n0.000000 0.000000 10.573170\nMg Al Si\n12 2 2\ndirect\n0.000000 0.254697 0.085745 Mg\n0.000000 0.745303 0.085745 Mg\n0.000000 0.000000 0.332501 Mg\n0.500000 0.747171 0.414851 Mg\n0.500000 0.252829 0.414851 Mg\n0.500000 0.000000 0.167297 Mg\n0.000000 0.754697 0.585745 Mg\n0.000000 0.245303 0.585745 Mg\n0.000000 0.500000 0.832501 Mg\n0.500000 0.247171 0.914851 Mg\n0.500000 0.752829 0.914851 Mg\n0.500000 0.500000 0.667297 Mg\n0.000000 0.500000 0.330760 Al\n0.000000 0.000000 0.830760 Al\n0.500000 0.500000 0.168251 Si\n0.500000 0.000000 0.668251 Si\n",
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"elements": [
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"chemical_system": "Al-Mg-Si",
"density": 2.017745986566568,
"density_atomic": 0.048387573805592665,
"volume": 330.66340677223025,
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"formula_full": "Mg12 Al2 Si2",
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"updated_at": "2021-11-28T01:35:23.413000Z",
"spacegroup": 38
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{
"id": "mp-1093728",
"created_at": "2022-09-04T14:41:27.844733Z",
"structure_string": "Ba2 Li1 In1\n1.0\n-6.562014 7.117695 9.055668\n6.562014 -7.117695 9.055668\n6.562014 7.117695 -9.055668\nBa Li In\n2 1 1\ndirect\n0.735056 0.000000 0.735056 Ba\n0.264944 0.000000 0.264944 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
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{
"id": "mp-669378",
"created_at": "2022-09-04T14:41:27.818180Z",
"structure_string": "Ce6 Si4 S16 Br2\n1.0\n3.890045 7.912208 0.000000\n-3.890045 7.912208 0.000000\n0.000000 1.428335 10.903776\nCe Si S Br\n6 4 16 2\ndirect\n0.391717 0.608283 0.750000 Ce\n0.924525 0.685110 0.183908 Ce\n0.075475 0.314890 0.816092 Ce\n0.685110 0.924525 0.683908 Ce\n0.314890 0.075475 0.316092 Ce\n0.608283 0.391717 0.250000 Ce\n0.692264 0.627564 0.470218 Si\n0.372436 0.307736 0.029782 Si\n0.627564 0.692264 0.970218 Si\n0.307736 0.372436 0.529782 Si\n0.743600 0.554322 0.660547 S\n0.602905 0.107990 0.143912 S\n0.710823 0.856926 0.414352 S\n0.892010 0.397095 0.356088 S\n0.289177 0.143074 0.585648 S\n0.445678 0.256400 0.839453 S\n0.856926 0.710823 0.914352 S\n0.107990 0.602905 0.643912 S\n0.256400 0.445678 0.339453 S\n0.143074 0.289177 0.085648 S\n0.723953 0.407960 0.952511 S\n0.407960 0.723953 0.452511 S\n0.592040 0.276047 0.547489 S\n0.554322 0.743600 0.160547 S\n0.397095 0.892010 0.856088 S\n0.276047 0.592040 0.047489 S\n0.007590 0.992410 0.250000 Br\n0.992410 0.007590 0.750000 Br\n",
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],
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"volume": 671.211266530767,
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"formula_full": "Ce6 Si4 S16 Br2",
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{
"id": "mp-1078799",
"created_at": "2022-09-04T14:41:27.894118Z",
"structure_string": "Li1 Nb1 F6\n1.0\n4.842600 -2.705340 0.000000\n4.842600 2.705340 0.000000\n3.331250 0.000000 4.435360\nLi Nb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nb\n0.843031 0.670774 0.242145 F\n0.670774 0.242145 0.843031 F\n0.242145 0.843031 0.670774 F\n0.156969 0.329226 0.757855 F\n0.329226 0.757855 0.156969 F\n0.757855 0.156969 0.329226 F\n",
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{
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{
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"structure_string": "Tm6 Mn23\n1.0\n0.000000 5.951620 5.951620\n5.951620 0.000000 5.951620\n5.951620 5.951620 0.000000\nTm Mn\n6 23\ndirect\n0.704371 0.704371 0.295629 Tm\n0.295629 0.704371 0.295629 Tm\n0.704371 0.295629 0.295629 Tm\n0.295629 0.295629 0.704371 Tm\n0.704371 0.295629 0.704371 Tm\n0.295629 0.704371 0.704371 Tm\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.878711 0.878711 0.363867 Mn\n0.878711 0.363867 0.878711 Mn\n0.363867 0.878711 0.878711 Mn\n0.878711 0.878711 0.878711 Mn\n0.121289 0.121289 0.636133 Mn\n0.121289 0.636133 0.121289 Mn\n0.636133 0.121289 0.121289 Mn\n0.121289 0.121289 0.121289 Mn\n0.676811 0.676811 0.969568 Mn\n0.676811 0.969568 0.676811 Mn\n0.969568 0.676811 0.676811 Mn\n0.676811 0.676811 0.676811 Mn\n0.323189 0.323189 0.030432 Mn\n0.323189 0.030432 0.323189 Mn\n0.030432 0.323189 0.323189 Mn\n0.323189 0.323189 0.323189 Mn\n",
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{
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"structure_string": "Sm1 Cd1 Ni4\n1.0\n0.000000 3.546108 3.546108\n3.546108 0.000000 3.546108\n3.546108 3.546108 0.000000\nSm Cd Ni\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Cd\n0.626139 0.626139 0.121584 Ni\n0.626139 0.121584 0.626139 Ni\n0.121584 0.626139 0.626139 Ni\n0.626139 0.626139 0.626139 Ni\n",
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{
"id": "mp-1177009",
"created_at": "2022-09-04T14:41:27.995449Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.789871 0.000000 0.000000\n4.868954 8.510810 0.000000\n0.210423 0.075229 14.011092\nLi V P O\n12 6 16 58\ndirect\n0.097471 0.665143 0.562204 Li\n0.319963 0.334194 0.889437 Li\n0.231381 0.675928 0.062510 Li\n0.675570 0.090962 0.062927 Li\n0.339497 0.762017 0.439474 Li\n0.669190 0.234878 0.560583 Li\n0.333072 0.902194 0.938275 Li\n0.763483 0.338635 0.942941 Li\n0.905527 0.336480 0.436328 Li\n0.768035 0.901125 0.441677 Li\n0.002009 0.002913 0.001433 Li\n0.037978 0.017997 0.506256 Li\n0.435038 0.565122 0.251246 V\n0.565677 0.435562 0.747894 V\n0.434630 0.002654 0.746455 V\n0.562867 0.997681 0.252266 V\n0.004566 0.435883 0.243780 V\n0.995094 0.563377 0.753662 V\n0.083973 0.216131 0.838470 P\n0.217962 0.082412 0.337191 P\n0.084743 0.685506 0.345687 P\n0.337026 0.335216 0.129246 P\n0.334203 0.335620 0.630929 P\n0.222677 0.681131 0.842863 P\n0.312289 0.774884 0.659099 P\n0.683335 0.093169 0.844457 P\n0.314259 0.911648 0.153036 P\n0.684099 0.225882 0.342080 P\n0.775421 0.314145 0.158324 P\n0.670581 0.662196 0.368327 P\n0.661625 0.668933 0.869995 P\n0.916737 0.310926 0.652359 P\n0.776719 0.914923 0.660124 P\n0.915881 0.781721 0.161449 P\n0.987403 0.225487 0.560465 O\n0.083128 0.252224 0.339468 O\n0.230224 0.980000 0.061101 O\n0.253170 0.076285 0.841840 O\n0.095530 0.369293 0.831930 O\n0.190652 0.330917 0.174401 O\n0.084871 0.531353 0.331358 O\n0.005164 0.801436 0.079557 O\n0.082143 0.654616 0.842839 O\n0.332587 0.188961 0.678535 O\n0.380503 0.075724 0.328221 O\n0.188065 0.485061 0.674565 O\n0.334909 0.339159 0.022085 O\n0.334872 0.337483 0.525011 O\n0.325060 0.490066 0.167512 O\n0.520792 0.104739 0.833374 O\n0.487506 0.189096 0.167926 O\n0.254344 0.660507 0.342192 O\n0.204616 0.789818 0.750660 O\n0.225487 0.775766 0.569969 O\n0.227338 0.769400 0.929688 O\n0.373466 0.519208 0.829985 O\n0.490349 0.324655 0.669063 O\n0.340120 0.741689 0.163998 O\n0.526721 0.379768 0.328657 O\n0.659121 0.081810 0.343826 O\n0.198046 0.009055 0.239686 O\n0.209253 0.986150 0.418783 O\n0.778792 0.003769 0.571293 O\n0.344302 0.910701 0.660951 O\n0.466511 0.615709 0.671942 O\n0.658424 0.263430 0.838030 O\n0.514208 0.674803 0.329391 O\n0.618409 0.467602 0.171426 O\n0.777020 0.224550 0.070214 O\n0.771411 0.227586 0.429823 O\n0.792463 0.202923 0.249798 O\n0.746983 0.336203 0.661403 O\n0.515634 0.819645 0.827577 O\n0.468157 0.912492 0.167845 O\n0.666202 0.518669 0.829882 O\n0.656791 0.671079 0.975874 O\n0.670702 0.657975 0.474927 O\n0.815652 0.511776 0.325133 O\n0.622784 0.910183 0.670268 O\n0.679494 0.810058 0.330358 O\n0.913949 0.342712 0.160356 O\n0.013932 0.196483 0.739117 O\n0.983983 0.209870 0.918490 O\n0.919006 0.464694 0.665024 O\n0.811747 0.665013 0.822973 O\n0.916205 0.625282 0.167137 O\n0.742940 0.921012 0.164220 O\n0.768699 0.017981 0.934671 O\n0.791491 0.003437 0.753068 O\n0.921355 0.748981 0.661464 O\n0.002342 0.770070 0.436772 O\n0.991323 0.802558 0.258837 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5781251941058274,
"density_atomic": 0.07880757758251446,
"volume": 1167.4004305445449,
"volume_molar": 7.641575778286796,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.48276245,
"energy_per_atom": -7.559595244021739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.43676245,
"band_gap": 1.5143000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.129000Z",
"spacegroup": 1
}
]
}