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{
"id": "mp-601211",
"created_at": "2022-09-04T14:44:56.467022Z",
"structure_string": "Sb8 H96 C40 N24 Cl32\n1.0\n10.125822 0.000000 0.000000\n0.000000 15.604420 0.000000\n0.000000 5.188086 16.678853\nSb H C N Cl\n8 96 40 24 32\ndirect\n0.533055 0.734856 0.667293 Sb\n0.145870 0.216478 0.830929 Sb\n0.033055 0.765144 0.332707 Sb\n0.645870 0.283522 0.169071 Sb\n0.354130 0.716478 0.830929 Sb\n0.466945 0.265144 0.332707 Sb\n0.854130 0.783522 0.169071 Sb\n0.966945 0.234856 0.667293 Sb\n0.814877 0.335749 0.352956 H\n0.341839 0.391359 0.511069 H\n0.621755 0.073776 0.843648 H\n0.378245 0.926224 0.156352 H\n0.459706 0.969224 0.585508 H\n0.005631 0.113186 0.416723 H\n0.924654 0.803604 0.664672 H\n0.662359 0.995900 0.790596 H\n0.182236 0.706512 0.170232 H\n0.040294 0.469224 0.585508 H\n0.096179 0.659466 0.736755 H\n0.837641 0.495900 0.790596 H\n0.216998 0.877875 0.978999 H\n0.795721 0.534831 0.514387 H\n0.648988 0.769509 0.935320 H\n0.989965 0.985654 0.206363 H\n0.481853 0.393293 0.682759 H\n0.841839 0.108641 0.488931 H\n0.575346 0.303604 0.664672 H\n0.817764 0.293488 0.829768 H\n0.292696 0.470371 0.019255 H\n0.597453 0.422370 0.835902 H\n0.851012 0.269509 0.935320 H\n0.903821 0.340534 0.263245 H\n0.314366 0.732189 0.098286 H\n0.642508 0.093161 0.972579 H\n0.489060 0.186154 0.643405 H\n0.317764 0.206512 0.170232 H\n0.673363 0.962506 0.399479 H\n0.596179 0.840534 0.263245 H\n0.716998 0.622125 0.021001 H\n0.010035 0.014346 0.793637 H\n0.348777 0.500893 0.525638 H\n0.351012 0.230491 0.064680 H\n0.162359 0.504100 0.209404 H\n0.848777 0.999107 0.474362 H\n0.424654 0.696396 0.335328 H\n0.685123 0.835749 0.352956 H\n0.158161 0.891359 0.511069 H\n0.602336 0.044785 0.315124 H\n0.682236 0.793488 0.829768 H\n0.185123 0.664251 0.647044 H\n0.632580 0.496803 0.738394 H\n0.651223 0.499107 0.474362 H\n0.792696 0.029629 0.980745 H\n0.494369 0.613186 0.416723 H\n0.658161 0.608641 0.488931 H\n0.173363 0.537494 0.600521 H\n0.402547 0.577630 0.164098 H\n0.142508 0.406839 0.027421 H\n0.314877 0.164251 0.647044 H\n0.897664 0.544785 0.315124 H\n0.171540 0.538369 0.102767 H\n0.489965 0.514346 0.793637 H\n0.704279 0.034831 0.514387 H\n0.540294 0.030776 0.414492 H\n0.326637 0.037494 0.600521 H\n0.010940 0.686154 0.643405 H\n0.102336 0.455215 0.684876 H\n0.867420 0.996803 0.738394 H\n0.685634 0.267811 0.901714 H\n0.337641 0.004100 0.209404 H\n0.295721 0.965169 0.485613 H\n0.397664 0.955215 0.684876 H\n0.783002 0.122125 0.021001 H\n0.357492 0.906839 0.027421 H\n0.204279 0.465169 0.485613 H\n0.828460 0.461631 0.897233 H\n0.185634 0.232189 0.098286 H\n0.148988 0.730491 0.064680 H\n0.994369 0.886814 0.583277 H\n0.328460 0.038369 0.102767 H\n0.505631 0.386814 0.583277 H\n0.989060 0.313846 0.356595 H\n0.981853 0.106707 0.317241 H\n0.403821 0.159466 0.736755 H\n0.075346 0.196396 0.335328 H\n0.207304 0.970371 0.019255 H\n0.510940 0.813846 0.356595 H\n0.367420 0.503197 0.261606 H\n0.671540 0.961631 0.897233 H\n0.959706 0.530776 0.414492 H\n0.518147 0.606707 0.317241 H\n0.902547 0.922370 0.835902 H\n0.878245 0.573776 0.843648 H\n0.097453 0.077630 0.164098 H\n0.151223 0.000893 0.525638 H\n0.283002 0.377875 0.978999 H\n0.018147 0.893293 0.682759 H\n0.857492 0.593161 0.972579 H\n0.826637 0.462506 0.399479 H\n0.814366 0.767811 0.901714 H\n0.510035 0.485654 0.206363 H\n0.132580 0.003197 0.261606 H\n0.121755 0.426224 0.156352 H\n0.707304 0.529629 0.980745 H\n0.187387 0.481856 0.157131 C\n0.248800 0.903305 0.028404 C\n0.748941 0.176307 0.343163 C\n0.788800 0.253121 0.889906 C\n0.312613 0.981856 0.157131 C\n0.285881 0.442479 0.528529 C\n0.863200 0.128010 0.840923 C\n0.251200 0.403305 0.028404 C\n0.214119 0.942479 0.528529 C\n0.211200 0.746879 0.110094 C\n0.871182 0.529768 0.378245 C\n0.395545 0.193934 0.672330 C\n0.248941 0.323693 0.656837 C\n0.510583 0.652704 0.353982 C\n0.371182 0.970232 0.621755 C\n0.895545 0.306066 0.327670 C\n0.989417 0.152704 0.353982 C\n0.628818 0.029768 0.378245 C\n0.751059 0.676307 0.343163 C\n0.128818 0.470232 0.621755 C\n0.687387 0.018144 0.842869 C\n0.751200 0.096695 0.971596 C\n0.907163 0.992579 0.798181 C\n0.010583 0.847296 0.646018 C\n0.812613 0.518144 0.842869 C\n0.251059 0.823693 0.656837 C\n0.748800 0.596695 0.971596 C\n0.592837 0.492579 0.798181 C\n0.604455 0.806066 0.327670 C\n0.489417 0.347296 0.646018 C\n0.092837 0.007421 0.201819 C\n0.136800 0.871990 0.159077 C\n0.288800 0.246879 0.110094 C\n0.714119 0.557521 0.471471 C\n0.711200 0.753121 0.889906 C\n0.407163 0.507421 0.201819 C\n0.636800 0.628010 0.840923 C\n0.104455 0.693934 0.672330 C\n0.785881 0.057521 0.471471 C\n0.363200 0.371990 0.159077 C\n0.272440 0.908322 0.608187 N\n0.627733 0.709905 0.343190 N\n0.174661 0.952720 0.165787 N\n0.151480 0.274278 0.703702 N\n0.539411 0.677814 0.793906 N\n0.199978 0.841891 0.103382 N\n0.674661 0.547280 0.834213 N\n0.300022 0.341891 0.103382 N\n0.772440 0.591678 0.391813 N\n0.348520 0.774278 0.703702 N\n0.372267 0.290095 0.656810 N\n0.127733 0.790095 0.656810 N\n0.848520 0.725722 0.296298 N\n0.651480 0.225722 0.296298 N\n0.872267 0.209905 0.343190 N\n0.800022 0.158109 0.896618 N\n0.825339 0.047280 0.834213 N\n0.699978 0.658109 0.896618 N\n0.325339 0.452720 0.165787 N\n0.460589 0.322186 0.206094 N\n0.039411 0.822186 0.206094 N\n0.960589 0.177814 0.793906 N\n0.227560 0.408322 0.608187 N\n0.727560 0.091678 0.391813 N\n0.572178 0.389440 0.366935 Cl\n0.493836 0.183434 0.473016 Cl\n0.404245 0.652579 0.972216 Cl\n0.258748 0.330830 0.354846 Cl\n0.427822 0.610560 0.633065 Cl\n0.338617 0.137150 0.321604 Cl\n0.919586 0.639175 0.155770 Cl\n0.235112 0.070488 0.836912 Cl\n0.080414 0.360825 0.844230 Cl\n0.904245 0.847421 0.027784 Cl\n0.764888 0.929512 0.163088 Cl\n0.580414 0.139175 0.155770 Cl\n0.927822 0.889440 0.366935 Cl\n0.130922 0.759962 0.854417 Cl\n0.095755 0.152579 0.972216 Cl\n0.741252 0.669170 0.645154 Cl\n0.735112 0.429512 0.163088 Cl\n0.072178 0.110560 0.633065 Cl\n0.506164 0.816566 0.526984 Cl\n0.419586 0.860825 0.844230 Cl\n0.661383 0.862850 0.678396 Cl\n0.758748 0.169170 0.645154 Cl\n0.161383 0.637150 0.321604 Cl\n0.630922 0.740038 0.145583 Cl\n0.838617 0.362850 0.678396 Cl\n0.993836 0.316566 0.526984 Cl\n0.241252 0.830830 0.354846 Cl\n0.595755 0.347421 0.027784 Cl\n0.006164 0.683434 0.473016 Cl\n0.264888 0.570488 0.836912 Cl\n0.369078 0.259962 0.854417 Cl\n0.869078 0.240038 0.145583 Cl\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.904096573081712,
"density_atomic": 0.0758902345153532,
"volume": 2635.3851885849476,
"volume_molar": 7.93533028123885,
"formula_full": "Sb8 H96 C40 N24 Cl32",
"formula_reduced": "SbH12C5N3Cl4",
"formula_anonymous": "AB3C4D5E12",
"energy": -1062.97190051,
"energy_per_atom": -5.31485950255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.12390051,
"band_gap": 1.3002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.191000Z",
"spacegroup": 14
},
{
"id": "mp-707911",
"created_at": "2022-09-04T14:45:06.419256Z",
"structure_string": "Na8 Fe8 P24 H56 O104\n1.0\n8.918547 0.000000 0.000000\n0.000000 12.710626 0.000000\n0.000000 0.000000 19.102782\nNa Fe P H O\n8 8 24 56 104\ndirect\n0.191346 0.984925 0.268352 Na\n0.308654 0.515075 0.768352 Na\n0.691346 0.515075 0.731648 Na\n0.808654 0.984925 0.231648 Na\n0.808654 0.015075 0.731648 Na\n0.691346 0.484925 0.231648 Na\n0.308654 0.484925 0.268352 Na\n0.191346 0.015075 0.768352 Na\n0.251497 0.753761 0.875057 Fe\n0.248503 0.746239 0.375057 Fe\n0.751497 0.746239 0.124943 Fe\n0.748503 0.753761 0.624943 Fe\n0.748503 0.246239 0.124943 Fe\n0.751497 0.253761 0.624943 Fe\n0.248503 0.253761 0.875057 Fe\n0.251497 0.246239 0.375057 Fe\n0.051085 0.791520 0.021320 P\n0.448915 0.708480 0.521320 P\n0.551085 0.708480 0.978680 P\n0.948915 0.791520 0.478680 P\n0.948915 0.208480 0.978680 P\n0.551085 0.291520 0.478680 P\n0.448915 0.291520 0.021320 P\n0.051085 0.208480 0.521320 P\n0.500000 0.788447 0.750000 P\n0.000000 0.711553 0.250000 P\n0.500000 0.211553 0.250000 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O\n0.114601 0.366390 0.208951 O\n0.974197 0.516828 0.904013 O\n0.525803 0.983172 0.404013 O\n0.474197 0.983172 0.095987 O\n0.025803 0.516828 0.595987 O\n0.025803 0.483172 0.095987 O\n0.474197 0.016828 0.595987 O\n0.525803 0.016828 0.904013 O\n0.974197 0.483172 0.404013 O\n0.193768 0.500778 0.988843 O\n0.306232 0.999222 0.488843 O\n0.693768 0.999222 0.011157 O\n0.806232 0.500778 0.511157 O\n0.806232 0.499222 0.011157 O\n0.693768 0.000778 0.511157 O\n0.306232 0.000778 0.988843 O\n0.193768 0.499222 0.488843 O\n0.216652 0.599079 0.870767 O\n0.283348 0.900921 0.370767 O\n0.716652 0.900921 0.129233 O\n0.783348 0.599079 0.629233 O\n0.783348 0.400921 0.129233 O\n0.716652 0.099079 0.629233 O\n0.283348 0.099079 0.870767 O\n0.216652 0.400921 0.370767 O\n0.202082 0.406749 0.869694 O\n0.297918 0.093251 0.369694 O\n0.702082 0.093251 0.130306 O\n0.797918 0.406749 0.630306 O\n0.797918 0.593251 0.130306 O\n0.702082 0.906749 0.630306 O\n0.297918 0.906749 0.869694 O\n0.202082 0.593251 0.369694 O\n0.056406 0.027276 0.170812 O\n0.443594 0.472724 0.670812 O\n0.556406 0.472724 0.829188 O\n0.943594 0.027276 0.329188 O\n0.943594 0.972724 0.829188 O\n0.556406 0.527276 0.329188 O\n0.443594 0.527276 0.170812 O\n0.056406 0.972724 0.670812 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Na-O-P",
"density": 2.3728604131966415,
"density_atomic": 0.09235753445086775,
"volume": 2165.4973921634487,
"volume_molar": 6.520465055510605,
"formula_full": "Na8 Fe8 P24 H56 O104",
"formula_reduced": "NaFeP3H7O13",
"formula_anonymous": "ABC3D7E13",
"energy": -1314.67780568,
"energy_per_atom": -6.573389028399999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1225.18180568,
"band_gap": 2.6593,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0102698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.541000Z",
"spacegroup": 60
},
{
"id": "mp-1197124",
"created_at": "2022-09-04T14:46:56.145535Z",
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"elements": [
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"density": 3.3616649325151675,
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"updated_at": "2021-11-28T01:37:47.124000Z",
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},
{
"id": "mp-652793",
"created_at": "2022-09-04T14:41:07.336927Z",
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"elements": [
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"formula_full": "Fe8 Co16 Ge8 C84 O84",
"formula_reduced": "Fe2Co4Ge2(CO)21",
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"updated_at": "2021-11-28T01:35:09.254000Z",
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},
{
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{
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},
{
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},
{
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},
{
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"created_at": "2022-09-04T14:42:46.849864Z",
"structure_string": "Zn8 H80 C32 N32 O48\n1.0\n8.557609 8.621034 0.000000\n-8.557609 8.621034 0.000000\n0.000000 8.331224 13.068373\nZn H C N O\n8 80 32 32 48\ndirect\n0.250588 0.241716 0.996731 Zn\n0.758284 0.749412 0.503269 Zn\n0.749412 0.758284 0.003269 Zn\n0.241716 0.250588 0.496731 Zn\n0.251653 0.743409 0.997395 Zn\n0.256591 0.748347 0.502605 Zn\n0.748347 0.256591 0.002605 Zn\n0.743409 0.251653 0.497395 Zn\n0.546533 0.352113 0.670162 H\n0.647887 0.453467 0.829838 H\n0.453467 0.647887 0.329838 H\n0.352113 0.546533 0.170162 H\n0.498673 0.483812 0.607777 H\n0.516188 0.501327 0.892223 H\n0.501327 0.516188 0.392223 H\n0.483812 0.498673 0.107777 H\n0.243919 0.464640 0.822671 H\n0.535360 0.756081 0.677329 H\n0.756081 0.535360 0.177329 H\n0.464640 0.243919 0.322671 H\n0.335118 0.547512 0.691160 H\n0.452488 0.664882 0.808840 H\n0.664882 0.452488 0.308840 H\n0.547512 0.335118 0.191160 H\n0.970705 0.014226 0.327299 H\n0.985774 0.029295 0.172701 H\n0.029295 0.985774 0.672701 H\n0.014226 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0.821106 H\n0.051946 0.556331 0.678894 H\n0.556331 0.051946 0.178894 H\n0.948054 0.443669 0.321106 H\n0.062068 0.552545 0.391533 H\n0.447455 0.937932 0.108467 H\n0.937932 0.447455 0.608467 H\n0.552545 0.062068 0.891533 H\n0.193558 0.503251 0.329600 H\n0.496749 0.806442 0.170400 H\n0.806442 0.496749 0.670400 H\n0.503251 0.193558 0.829601 H\n0.064808 0.786404 0.171542 H\n0.213596 0.935192 0.328458 H\n0.935192 0.213596 0.828458 H\n0.786404 0.064808 0.671542 H\n0.992175 0.708530 0.306222 H\n0.291470 0.007825 0.193778 H\n0.007825 0.291470 0.693778 H\n0.708530 0.992175 0.806222 H\n0.996436 0.193341 0.002560 H\n0.806659 0.003564 0.497440 H\n0.003564 0.806659 0.997440 H\n0.193341 0.996436 0.502560 H\n0.176392 0.483047 0.034193 H\n0.516953 0.823608 0.465807 H\n0.823608 0.516953 0.965807 H\n0.483047 0.176392 0.534193 H\n0.353443 0.885282 0.758004 C\n0.114718 0.646557 0.741996 C\n0.646557 0.114718 0.241996 C\n0.885282 0.353443 0.258004 C\n0.144168 0.647718 0.235653 C\n0.352282 0.855832 0.264347 C\n0.855832 0.352282 0.764347 C\n0.647718 0.144168 0.735653 C\n0.013510 0.292538 0.973466 C\n0.707462 0.986490 0.526534 C\n0.986490 0.707462 0.026534 C\n0.292538 0.013510 0.473466 C\n0.275847 0.492541 0.003398 C\n0.507459 0.724153 0.496602 C\n0.724153 0.507459 0.996602 C\n0.492541 0.275847 0.503398 C\n0.390599 0.390868 0.760574 C\n0.609132 0.609401 0.739426 C\n0.609401 0.609132 0.239426 C\n0.390868 0.390599 0.260574 C\n0.114001 0.154769 0.234971 C\n0.845231 0.885999 0.265029 C\n0.885999 0.845231 0.765029 C\n0.154769 0.114001 0.734971 C\n0.215384 0.989224 0.007389 C\n0.010776 0.784616 0.492611 C\n0.784616 0.010776 0.992611 C\n0.989224 0.215384 0.507389 C\n0.490002 0.206043 0.022382 C\n0.793957 0.509998 0.477618 C\n0.509998 0.793957 0.977618 C\n0.206043 0.490002 0.522382 C\n0.481646 0.406396 0.671103 N\n0.593604 0.518354 0.828897 N\n0.518354 0.593604 0.328897 N\n0.406396 0.481646 0.171103 N\n0.317825 0.475565 0.758360 N\n0.524435 0.682175 0.741640 N\n0.682175 0.524435 0.241640 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O\n0.189141 0.094150 0.973849 O\n0.905850 0.810859 0.526151 O\n0.810859 0.905850 0.026151 O\n0.094150 0.189141 0.473849 O\n0.389626 0.148504 0.043007 O\n0.851496 0.610374 0.456993 O\n0.610374 0.851496 0.956993 O\n0.148504 0.389626 0.543007 O\n0.115192 0.342595 0.957532 O\n0.657405 0.884808 0.542468 O\n0.884808 0.657405 0.042468 O\n0.342595 0.115192 0.457532 O\n0.324775 0.400550 0.999447 O\n0.599450 0.675225 0.500553 O\n0.675225 0.599450 0.000553 O\n0.400550 0.324775 0.499447 O\n0.229665 0.655864 0.152754 O\n0.344136 0.770335 0.347246 O\n0.770335 0.344136 0.847246 O\n0.655864 0.229665 0.652754 O\n0.275555 0.805817 0.841915 O\n0.194183 0.724445 0.658085 O\n0.724445 0.194183 0.158085 O\n0.805817 0.275555 0.341915 O\n0.930035 0.349930 0.957465 O\n0.650070 0.069965 0.542535 O\n0.069965 0.650070 0.042535 O\n0.349930 0.930035 0.457465 O\n0.335403 0.595532 0.973145 O\n0.404468 0.664597 0.526855 O\n0.664597 0.404468 0.026855 O\n0.595532 0.335403 0.473145 O\n0.170274 0.899065 0.002075 O\n0.100935 0.829726 0.497925 O\n0.829726 0.100935 0.997925 O\n0.899065 0.170274 0.502075 O\n0.575030 0.156186 0.042342 O\n0.843814 0.424970 0.457658 O\n0.424970 0.843814 0.957658 O\n0.156186 0.575030 0.542342 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
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"H",
"C",
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],
"chemical_system": "C-H-N-O-Zn",
"density": 1.8983798688896678,
"density_atomic": 0.10372099656505836,
"volume": 1928.249887905302,
"volume_molar": 5.806096122709976,
"formula_full": "Zn8 H80 C32 N32 O48",
"formula_reduced": "ZnH10C4(N2O3)2",
"formula_anonymous": "AB4C4D6E10",
"energy": -1266.06799532,
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"updated_at": "2021-11-28T01:35:49.610000Z",
"spacegroup": 15
},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 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O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
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"U",
"V",
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"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
}
]
}