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{
"id": "mp-1096836",
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"formula_full": "Hg6 S4 Cl4",
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{
"id": "mp-5012",
"created_at": "2022-09-04T14:48:30.765385Z",
"structure_string": "Li4 Si2 O6\n1.0\n2.720000 -4.733696 0.000000\n2.720000 4.733696 0.000000\n0.000000 0.000000 4.719622\nLi Si O\n4 2 6\ndirect\n0.482001 0.829535 0.994299 Li\n0.517999 0.170465 0.494299 Li\n0.170465 0.517999 0.494299 Li\n0.829534 0.482001 0.994299 Li\n0.828277 0.828277 0.499537 Si\n0.171723 0.171723 0.999537 Si\n0.885214 0.885214 0.145415 O\n0.835779 0.545426 0.580826 O\n0.545426 0.835779 0.580826 O\n0.114786 0.114786 0.645415 O\n0.454574 0.164221 0.080826 O\n0.164221 0.454574 0.080826 O\n",
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"spacegroup": 36
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{
"id": "mp-1217001",
"created_at": "2022-09-04T14:48:30.775681Z",
"structure_string": "U6 Ti2 S12\n1.0\n3.700454 0.000000 0.000000\n0.000000 10.324171 0.000000\n0.000000 0.000000 10.494713\nU Ti S\n6 2 12\ndirect\n0.000000 0.315986 0.257534 U\n0.000000 0.815986 0.742466 U\n0.000000 0.483842 0.925962 U\n0.000000 0.983842 0.074038 U\n0.500000 0.515543 0.562472 U\n0.500000 0.015543 0.437528 U\n0.500000 0.673697 0.218727 Ti\n0.500000 0.173697 0.781273 Ti\n0.000000 0.718792 0.055310 S\n0.000000 0.218792 0.944690 S\n0.500000 0.281029 0.447631 S\n0.500000 0.781029 0.552369 S\n0.500000 0.627957 0.805330 S\n0.500000 0.127957 0.194670 S\n0.000000 0.369055 0.692867 S\n0.000000 0.869055 0.307133 S\n0.000000 0.563019 0.367471 S\n0.000000 0.063019 0.632529 S\n0.500000 0.451082 0.116923 S\n0.500000 0.951082 0.883077 S\n",
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"elements": [
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{
"id": "mp-1341046",
"created_at": "2022-09-04T14:48:30.814575Z",
"structure_string": "Cr4 S10\n1.0\n4.247657 0.000076 -0.000046\n0.000132 6.639040 0.001313\n-0.000141 -0.009367 13.550466\nCr S\n4 10\ndirect\n0.018559 0.092271 0.148171 Cr\n0.518580 0.906546 0.352855 Cr\n0.518573 0.906215 0.647810 Cr\n0.018601 0.093918 0.851956 Cr\n0.518527 0.985715 0.185486 S\n0.018559 0.015155 0.316319 S\n0.018539 0.013373 0.684575 S\n0.518570 0.985829 0.815238 S\n0.018562 0.393222 0.858508 S\n0.518583 0.607170 0.640422 S\n0.518519 0.607172 0.358498 S\n0.518618 0.029512 0.500454 S\n0.018639 0.972615 0.999857 S\n0.018564 0.391288 0.139849 S\n",
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"density_atomic": 0.03663692541551174,
"volume": 382.12813551413706,
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"formula_full": "Cr4 S10",
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"updated_at": "2021-11-28T01:40:02.224000Z",
"spacegroup": 59
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{
"id": "mp-1190290",
"created_at": "2022-09-04T14:48:30.716987Z",
"structure_string": "B2 H16 N2\n1.0\n0.000000 0.000000 -4.089896\n0.000000 -4.142569 0.000000\n-8.640492 0.000000 0.000000\nB H N\n2 16 2\ndirect\n0.524243 0.454629 0.250000 B\n0.524243 0.545371 0.750000 B\n0.899827 0.849855 0.565834 H\n0.899827 0.150145 0.434166 H\n0.899827 0.849855 0.934166 H\n0.899827 0.150145 0.065834 H\n0.191332 0.137309 0.573152 H\n0.191332 0.862691 0.426848 H\n0.191332 0.137309 0.926848 H\n0.191332 0.862691 0.073152 H\n0.649727 0.572869 0.134731 H\n0.649727 0.427131 0.865269 H\n0.649727 0.572869 0.365269 H\n0.649727 0.427131 0.634731 H\n0.571029 0.160706 0.250000 H\n0.571029 0.839294 0.750000 H\n0.228426 0.504889 0.250000 H\n0.228426 0.495111 0.750000 H\n0.046530 0.000000 0.500000 N\n0.046530 0.000000 0.000000 N\n",
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"spacegroup": 28
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{
"id": "mp-1226790",
"created_at": "2022-09-04T14:48:30.773267Z",
"structure_string": "Ce2 Pr1 O6\n1.0\n-1.959882 2.778037 5.883919\n1.959882 -2.778037 5.883919\n1.959882 2.778037 -5.883919\nCe Pr O\n2 1 6\ndirect\n0.667728 0.667728 0.000000 Ce\n0.332272 0.332272 0.000000 Ce\n0.000000 0.000000 0.000000 Pr\n0.571363 0.828604 0.742759 O\n0.264882 0.500000 0.764882 O\n0.914155 0.171396 0.742759 O\n0.085845 0.828604 0.257241 O\n0.735118 0.500000 0.235118 O\n0.428637 0.171396 0.257241 O\n",
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{
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"structure_string": "Co14 Ru4 O24\n1.0\n5.962257 0.000000 0.000000\n-0.247004 5.971608 0.000000\n-2.611356 -2.645646 12.461401\nCo Ru O\n14 4 24\ndirect\n0.056888 0.296735 0.591737 Co\n0.164057 0.155165 0.832325 Co\n0.497458 0.510460 0.499356 Co\n0.374971 0.610789 0.244879 Co\n0.156022 0.173737 0.333234 Co\n0.835259 0.835977 0.167903 Co\n0.702839 0.966783 0.917988 Co\n0.839023 0.335182 0.169261 Co\n0.513320 0.495040 0.001975 Co\n0.292465 0.066129 0.091352 Co\n0.831552 0.832890 0.665974 Co\n0.606030 0.371185 0.741276 Co\n0.332516 0.833550 0.666944 Co\n0.966105 0.703486 0.415244 Co\n0.507275 0.008979 0.490012 Ru\n0.657592 0.164207 0.341422 Ru\n0.156468 0.659312 0.843702 Ru\n0.009563 0.506690 0.992175 Ru\n0.093800 0.064996 0.677781 O\n0.733552 0.285207 0.502022 O\n0.581401 0.065304 0.648204 O\n0.412483 0.396062 0.343660 O\n0.270525 0.254579 0.489883 O\n0.059529 0.106597 0.178973 O\n0.062607 0.567210 0.154447 O\n0.770547 0.274488 0.012096 O\n0.919401 0.385105 0.326616 O\n0.771218 0.731503 0.001685 O\n0.621351 0.568409 0.166533 O\n0.608728 0.104419 0.181243 O\n0.385081 0.409607 0.837967 O\n0.380089 0.922634 0.836886 O\n0.265014 0.747757 0.005184 O\n0.084723 0.601731 0.684540 O\n0.237106 0.264154 0.987219 O\n0.940588 0.912818 0.834196 O\n0.929219 0.383636 0.830848 O\n0.723750 0.750665 0.496958 O\n0.569707 0.600804 0.653992 O\n0.383212 0.938324 0.328211 O\n0.286992 0.745775 0.496926 O\n0.914292 0.950177 0.335329 O\n",
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{
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"structure_string": "Na1 La1 Tb1 Co1 O6\n1.0\n-0.000000 -4.014211 -4.014211\n4.014211 -0.000000 -4.014211\n4.014211 -4.014211 0.000000\nNa La Tb Co O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Co\n0.771197 0.228803 0.228803 O\n0.228803 0.771197 0.771197 O\n0.771197 0.228803 0.771197 O\n0.228803 0.771197 0.228803 O\n0.771197 0.771197 0.228803 O\n0.228803 0.228803 0.771197 O\n",
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{
"id": "mp-1365713",
"created_at": "2022-09-04T14:48:30.884756Z",
"structure_string": "Mg8 Mn16 Co8 O56\n1.0\n14.208685 0.000000 0.000000\n0.000000 6.901109 0.000000\n0.000000 3.350431 10.252743\nMg Mn Co O\n8 16 8 56\ndirect\n0.496919 0.975727 0.742862 Mg\n0.878189 0.669315 0.957556 Mg\n0.378189 0.330685 0.542444 Mg\n0.121811 0.330685 0.042444 Mg\n0.621811 0.669315 0.457556 Mg\n0.003081 0.975727 0.242862 Mg\n0.503081 0.024273 0.257138 Mg\n0.996919 0.024273 0.757138 Mg\n0.885368 0.166315 0.974374 Mn\n0.028289 0.562797 0.712909 Mn\n0.471711 0.562797 0.212909 Mn\n0.971711 0.437203 0.287091 Mn\n0.733047 0.514798 0.768698 Mn\n0.233047 0.485202 0.731302 Mn\n0.266953 0.485202 0.231302 Mn\n0.766953 0.514798 0.268698 Mn\n0.528289 0.437203 0.787091 Mn\n0.124849 0.131483 0.460927 Mn\n0.624849 0.868517 0.039073 Mn\n0.875151 0.868517 0.539073 Mn\n0.385368 0.833685 0.525626 Mn\n0.614632 0.166315 0.474374 Mn\n0.114632 0.833685 0.025626 Mn\n0.375151 0.131483 0.960927 Mn\n0.646073 0.366924 0.080331 Co\n0.146073 0.633076 0.419669 Co\n0.353927 0.633076 0.919669 Co\n0.853927 0.366924 0.580331 Co\n0.761152 0.007163 0.257048 Co\n0.261152 0.992837 0.242952 Co\n0.238848 0.992837 0.742952 Co\n0.738848 0.007163 0.757048 Co\n0.997059 0.232659 0.959343 O\n0.497059 0.767341 0.540657 O\n0.002941 0.767341 0.040657 O\n0.502941 0.232659 0.459343 O\n0.865930 0.998462 0.883400 O\n0.365930 0.001538 0.616600 O\n0.134070 0.001538 0.116600 O\n0.634070 0.998462 0.383400 O\n0.870745 0.023533 0.138136 O\n0.370745 0.976467 0.361864 O\n0.129255 0.976467 0.861864 O\n0.629255 0.023533 0.638136 O\n0.305821 0.358110 0.902406 O\n0.805821 0.641890 0.597594 O\n0.694179 0.641890 0.097594 O\n0.194179 0.358110 0.402406 O\n0.372982 0.012034 0.127142 O\n0.872982 0.987966 0.372858 O\n0.627018 0.987966 0.872858 O\n0.127018 0.012034 0.627142 O\n0.358229 0.952251 0.878277 O\n0.464781 0.659069 0.819487 O\n0.858229 0.047749 0.621723 O\n0.141771 0.952251 0.378277 O\n0.472002 0.296135 0.693979 O\n0.972002 0.703865 0.806021 O\n0.527998 0.703865 0.306021 O\n0.027998 0.296135 0.193979 O\n0.485533 0.234182 0.944210 O\n0.985533 0.765818 0.555790 O\n0.514467 0.765818 0.055790 O\n0.014467 0.234182 0.444210 O\n0.874836 0.563942 0.163492 O\n0.374836 0.436058 0.336508 O\n0.125164 0.436058 0.836508 O\n0.625164 0.563942 0.663492 O\n0.743394 0.286082 0.206938 O\n0.243394 0.713918 0.293062 O\n0.256606 0.713918 0.793062 O\n0.756606 0.286082 0.706938 O\n0.680853 0.390434 0.426390 O\n0.180853 0.609566 0.073610 O\n0.319147 0.609566 0.573610 O\n0.819147 0.390434 0.926390 O\n0.737408 0.743145 0.320181 O\n0.237408 0.256855 0.179819 O\n0.262592 0.256855 0.679819 O\n0.762592 0.743145 0.820181 O\n0.863555 0.442204 0.403495 O\n0.363555 0.557796 0.096505 O\n0.136445 0.557796 0.596505 O\n0.636445 0.442204 0.903495 O\n0.035219 0.659069 0.319487 O\n0.535219 0.340931 0.180513 O\n0.964781 0.340931 0.680513 O\n0.641771 0.047749 0.121723 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mg-Mn-O",
"density": 4.031649816505785,
"density_atomic": 0.08753259980986207,
"volume": 1005.3397270405908,
"volume_molar": 6.87988334983911,
"formula_full": "Mg8 Mn16 Co8 O56",
"formula_reduced": "MgMn2CoO7",
"formula_anonymous": "ABC2D7",
"energy": -635.1419331,
"energy_per_atom": -7.217521967045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.8779331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0009607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.900000Z",
"spacegroup": 14
},
{
"id": "mp-1094571",
"created_at": "2022-09-04T14:48:30.896350Z",
"structure_string": "Mg1 Sb1\n1.0\n4.168339 -1.919538 0.000000\n4.168339 1.919538 0.000000\n3.284384 0.000000 3.205074\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Mg-Sb",
"density": 4.728979789376031,
"density_atomic": 0.03899439558095259,
"volume": 51.28942172851451,
"volume_molar": 15.443605857405846,
"formula_full": "Mg1 Sb1",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -6.29649233,
"energy_per_atom": -3.148246165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.10449233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.561000Z",
"spacegroup": 166
},
{
"id": "mp-27731",
"created_at": "2022-09-04T14:48:30.899087Z",
"structure_string": "Hf1 H2\n1.0\n-1.750463 1.750463 2.132927\n1.750463 -1.750463 2.132927\n1.750463 1.750463 -2.132927\nHf H\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hf",
"H"
],
"chemical_system": "H-Hf",
"density": 11.465647802373157,
"density_atomic": 0.11475705665821617,
"volume": 26.142183211747714,
"volume_molar": 5.247730235828454,
"formula_full": "Hf1 H2",
"formula_reduced": "HfH2",
"formula_anonymous": "AB2",
"energy": -18.53463639,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0021992,
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"updated_at": "2021-11-28T01:39:53.479000Z",
"spacegroup": 139
}
]
}