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{
"id": "mp-720895",
"created_at": "2022-09-04T14:47:28.353254Z",
"structure_string": "Re4 H88 C16 S16 N32 Cl32 O12\n1.0\n9.072339 0.000000 0.000000\n0.000000 17.011088 0.000000\n0.000000 0.000000 17.794701\nRe H C S N Cl O\n4 88 16 16 32 32 12\ndirect\n0.340407 0.250000 0.561351 Re\n0.159593 0.250000 0.061351 Re\n0.659593 0.750000 0.438649 Re\n0.840407 0.750000 0.938649 Re\n0.905931 0.124405 0.471800 H\n0.594069 0.375595 0.971800 H\n0.094069 0.624405 0.528200 H\n0.405931 0.875595 0.028200 H\n0.094069 0.875595 0.528200 H\n0.405931 0.624405 0.028200 H\n0.905931 0.375595 0.471800 H\n0.594069 0.124405 0.971800 H\n0.891387 0.166547 0.564008 H\n0.608613 0.333453 0.064008 H\n0.108613 0.666547 0.435992 H\n0.391387 0.833453 0.935992 H\n0.108613 0.833453 0.435992 H\n0.391387 0.666547 0.935992 H\n0.891387 0.333453 0.564008 H\n0.608613 0.166547 0.064008 H\n0.828273 0.993789 0.453727 H\n0.671727 0.506211 0.953727 H\n0.171727 0.493789 0.546273 H\n0.328273 0.006211 0.046273 H\n0.171727 0.006211 0.546273 H\n0.328273 0.493789 0.046273 H\n0.828273 0.506211 0.453727 H\n0.671727 0.993789 0.953727 H\n0.754758 0.940878 0.530261 H\n0.745242 0.559122 0.030261 H\n0.245242 0.440878 0.469739 H\n0.254758 0.059122 0.969739 H\n0.245242 0.059122 0.469739 H\n0.254758 0.440878 0.969739 H\n0.754758 0.559122 0.530261 H\n0.745242 0.940878 0.030261 H\n0.341152 0.874231 0.689063 H\n0.158848 0.625769 0.189063 H\n0.658848 0.374231 0.310937 H\n0.841152 0.125769 0.810937 H\n0.658848 0.125769 0.310937 H\n0.841152 0.374231 0.810937 H\n0.341152 0.625769 0.689063 H\n0.158848 0.874231 0.189063 H\n0.517205 0.827494 0.700592 H\n0.982795 0.672506 0.200592 H\n0.482795 0.327494 0.299408 H\n0.017205 0.172506 0.799408 H\n0.482795 0.172506 0.299408 H\n0.017205 0.327494 0.799408 H\n0.517205 0.672506 0.700592 H\n0.982795 0.827494 0.200592 H\n0.333529 0.007179 0.654654 H\n0.166471 0.492821 0.154654 H\n0.666471 0.507179 0.345346 H\n0.833529 0.992821 0.845346 H\n0.666471 0.992821 0.345346 H\n0.833529 0.507179 0.845346 H\n0.333529 0.492821 0.654654 H\n0.166471 0.007179 0.154654 H\n0.499523 0.058056 0.640451 H\n0.000477 0.441944 0.140451 H\n0.500477 0.558056 0.359549 H\n0.999523 0.941944 0.859549 H\n0.500477 0.941944 0.359549 H\n0.999523 0.558056 0.859549 H\n0.499523 0.441944 0.640451 H\n0.000477 0.058056 0.140451 H\n0.612441 0.250000 0.637015 H\n0.887559 0.250000 0.137015 H\n0.387559 0.750000 0.362985 H\n0.112441 0.750000 0.862985 H\n0.485562 0.250000 0.702341 H\n0.014438 0.250000 0.202341 H\n0.514438 0.750000 0.297659 H\n0.985562 0.750000 0.797659 H\n0.523376 0.202962 0.808420 H\n0.976624 0.297038 0.308420 H\n0.476624 0.702962 0.191580 H\n0.023376 0.797038 0.691580 H\n0.476624 0.797038 0.191580 H\n0.023376 0.702962 0.691580 H\n0.523376 0.297038 0.808420 H\n0.976624 0.202962 0.308420 H\n0.171117 0.250000 0.740657 H\n0.328883 0.250000 0.240657 H\n0.828883 0.750000 0.259343 H\n0.671117 0.750000 0.759343 H\n0.244438 0.250000 0.820022 H\n0.255562 0.250000 0.320022 H\n0.755562 0.750000 0.179978 H\n0.744438 0.750000 0.679978 H\n0.821358 0.053342 0.552785 C\n0.678642 0.446658 0.052785 C\n0.178642 0.553342 0.447215 C\n0.321358 0.946658 0.947215 C\n0.178642 0.946658 0.447215 C\n0.321358 0.553342 0.947215 C\n0.821358 0.446658 0.552785 C\n0.678642 0.053342 0.052785 C\n0.519970 0.943195 0.671588 C\n0.980030 0.556805 0.171588 C\n0.480030 0.443195 0.328412 C\n0.019970 0.056805 0.828412 C\n0.480030 0.056805 0.328412 C\n0.019970 0.443195 0.828412 C\n0.519970 0.556805 0.671588 C\n0.980030 0.943195 0.171588 C\n0.774000 0.054372 0.650396 S\n0.726000 0.445628 0.150396 S\n0.226000 0.554372 0.349604 S\n0.274000 0.945628 0.849604 S\n0.226000 0.945628 0.349604 S\n0.274000 0.554372 0.849604 S\n0.774000 0.445628 0.650396 S\n0.726000 0.054372 0.150396 S\n0.716918 0.940177 0.671780 S\n0.783082 0.559823 0.171780 S\n0.283082 0.440177 0.328220 S\n0.216918 0.059823 0.828220 S\n0.283082 0.059823 0.328220 S\n0.216918 0.440177 0.828220 S\n0.716918 0.559823 0.671780 S\n0.783082 0.940177 0.171780 S\n0.880978 0.119109 0.528099 N\n0.619022 0.380891 0.028099 N\n0.119022 0.619109 0.471901 N\n0.380978 0.880891 0.971901 N\n0.119022 0.880891 0.471901 N\n0.380978 0.619109 0.971901 N\n0.880978 0.380891 0.528099 N\n0.619022 0.119109 0.028099 N\n0.801305 0.991124 0.509710 N\n0.698695 0.508876 0.009710 N\n0.198695 0.491124 0.490290 N\n0.301305 0.008876 0.990290 N\n0.198695 0.008876 0.490290 N\n0.301305 0.491124 0.990290 N\n0.801305 0.508876 0.509710 N\n0.698695 0.991124 0.009710 N\n0.454708 0.877382 0.691720 N\n0.045292 0.622618 0.191720 N\n0.545292 0.377382 0.308280 N\n0.954708 0.122618 0.808280 N\n0.545292 0.122618 0.308280 N\n0.954708 0.377382 0.808280 N\n0.454708 0.622618 0.691720 N\n0.045292 0.877382 0.191720 N\n0.446336 0.007282 0.653805 N\n0.053664 0.492718 0.153805 N\n0.553664 0.507282 0.346195 N\n0.946336 0.992718 0.846195 N\n0.553664 0.992718 0.346195 N\n0.946336 0.507282 0.846195 N\n0.446336 0.492718 0.653805 N\n0.053664 0.007282 0.153805 N\n0.213714 0.153120 0.632261 Cl\n0.286286 0.346880 0.132261 Cl\n0.786286 0.653120 0.367739 Cl\n0.713714 0.846880 0.867739 Cl\n0.786286 0.846880 0.367739 Cl\n0.713714 0.653120 0.867739 Cl\n0.213714 0.346880 0.632261 Cl\n0.286286 0.153120 0.132261 Cl\n0.481646 0.151030 0.502337 Cl\n0.018354 0.348970 0.002337 Cl\n0.518354 0.651030 0.497663 Cl\n0.981646 0.848970 0.997663 Cl\n0.518354 0.848970 0.497663 Cl\n0.981646 0.651030 0.997663 Cl\n0.481646 0.348970 0.502337 Cl\n0.018354 0.151030 0.002337 Cl\n0.159868 0.250000 0.465508 Cl\n0.340132 0.250000 0.965508 Cl\n0.840132 0.750000 0.534492 Cl\n0.659868 0.750000 0.034492 Cl\n0.611201 0.083754 0.845684 Cl\n0.888799 0.416246 0.345684 Cl\n0.388799 0.583754 0.154316 Cl\n0.111201 0.916246 0.654316 Cl\n0.388799 0.916246 0.154316 Cl\n0.111201 0.583754 0.654316 Cl\n0.611201 0.416246 0.845684 Cl\n0.888799 0.083754 0.345684 Cl\n0.832724 0.250000 0.654145 Cl\n0.667276 0.250000 0.154145 Cl\n0.167276 0.750000 0.345855 Cl\n0.332724 0.750000 0.845855 Cl\n0.502461 0.250000 0.645298 O\n0.997539 0.250000 0.145298 O\n0.497539 0.750000 0.354702 O\n0.002461 0.750000 0.854702 O\n0.472237 0.250000 0.788283 O\n0.027763 0.250000 0.288283 O\n0.527763 0.750000 0.211717 O\n0.972237 0.750000 0.711717 O\n0.148020 0.250000 0.794531 O\n0.351980 0.250000 0.294531 O\n0.851980 0.750000 0.205469 O\n0.648020 0.750000 0.705469 O\n",
"nsites": 200,
"nelements": 7,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.0034859395193028,
"density_atomic": 0.07282624863806597,
"volume": 2746.2625597257643,
"volume_molar": 8.269189849293229,
"formula_full": "Re4 H88 C16 S16 N32 Cl32 O12",
"formula_reduced": "ReH22C4S4N8Cl8O3",
"formula_anonymous": "AB3C4D4E8F8G22",
"energy": -1090.07564303,
"energy_per_atom": -5.45037821515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1042.58364303,
"band_gap": 1.2063,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9985131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.479000Z",
"spacegroup": 62
},
{
"id": "mp-29895",
"created_at": "2022-09-04T14:40:22.728343Z",
"structure_string": "Rb12 Bi8 I36\n1.0\n8.454126 0.000000 0.000000\n0.000000 15.091377 0.000000\n0.000000 14.487129 21.526599\nRb Bi I\n12 8 36\ndirect\n0.222191 0.652174 0.547538 Rb\n0.777809 0.652174 0.047538 Rb\n0.733890 0.060082 0.594567 Rb\n0.266110 0.060082 0.094567 Rb\n0.772928 0.997447 0.376078 Rb\n0.227072 0.997447 0.876078 Rb\n0.767804 0.321713 0.711240 Rb\n0.232196 0.321713 0.211240 Rb\n0.273737 0.379340 0.431561 Rb\n0.726263 0.379340 0.931561 Rb\n0.282085 0.726249 0.760027 Rb\n0.717915 0.726249 0.260027 Rb\n0.758665 0.862477 0.812190 Bi\n0.241335 0.862477 0.312190 Bi\n0.240870 0.012060 0.494353 Bi\n0.759130 0.012060 0.994353 Bi\n0.258159 0.362599 0.813090 Bi\n0.741841 0.362599 0.313090 Bi\n0.743898 0.518696 0.492289 Bi\n0.256102 0.518696 0.992289 Bi\n0.668536 0.598274 0.572062 I\n0.559540 0.165533 0.436727 I\n0.657382 0.924800 0.909301 I\n0.342618 0.924800 0.409301 I\n0.822343 0.103742 0.069028 I\n0.177657 0.103742 0.569028 I\n0.559479 0.836765 0.094872 I\n0.440521 0.836765 0.594872 I\n0.451738 0.497938 0.269339 I\n0.548262 0.497938 0.769339 I\n0.960353 0.409786 0.063480 I\n0.440460 0.165533 0.936727 I\n0.050594 0.878312 0.036910 I\n0.949406 0.878312 0.536910 I\n0.048859 0.061961 0.236718 I\n0.951141 0.061961 0.736718 I\n0.157224 0.452504 0.896844 I\n0.842776 0.452504 0.396844 I\n0.569018 0.635549 0.905031 I\n0.430982 0.635549 0.405031 I\n0.945462 0.534824 0.212829 I\n0.054538 0.534824 0.712829 I\n0.071244 0.745399 0.898359 I\n0.928756 0.745399 0.398359 I\n0.534327 0.973152 0.239448 I\n0.465673 0.973152 0.739448 I\n0.060935 0.210666 0.371098 I\n0.939065 0.210666 0.871098 I\n0.447028 0.318910 0.070382 I\n0.552972 0.318910 0.570382 I\n0.675937 0.270590 0.238839 I\n0.324063 0.270590 0.738839 I\n0.838243 0.784760 0.731801 I\n0.161757 0.784760 0.231801 I\n0.039647 0.409786 0.563480 I\n0.331464 0.598274 0.072062 I\n",
"nsites": 56,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-I-Rb",
"density": 4.393114722569822,
"density_atomic": 0.020389896511620955,
"volume": 2746.4582749639526,
"volume_molar": 29.5349255773209,
"formula_full": "Rb12 Bi8 I36",
"formula_reduced": "Rb3Bi2I9",
"formula_anonymous": "A2B3C9",
"energy": -163.70794144,
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"updated_at": "2021-11-28T01:34:55.648000Z",
"spacegroup": 7
},
{
"id": "mp-1198273",
"created_at": "2022-09-04T14:44:26.984465Z",
"structure_string": "Sr4 P44 H112 N36\n1.0\n0.000000 0.000000 -9.985881\n0.000000 -14.124910 0.000000\n-19.472406 0.000000 0.000000\nSr P H N\n4 44 112 36\ndirect\n0.066095 0.334613 0.180089 Sr\n0.566095 0.665387 0.819911 Sr\n0.566095 0.834613 0.319911 Sr\n0.066095 0.165387 0.680089 Sr\n0.454352 0.129590 0.809175 P\n0.954352 0.870409 0.190825 P\n0.954352 0.629591 0.690825 P\n0.454352 0.370410 0.309175 P\n0.754983 0.351510 0.955001 P\n0.254983 0.648490 0.044999 P\n0.254983 0.851510 0.544999 P\n0.754983 0.148490 0.455001 P\n0.536544 0.042503 0.890981 P\n0.036544 0.957497 0.109019 P\n0.036544 0.542503 0.609019 P\n0.536544 0.457497 0.390981 P\n0.429276 0.253146 0.967980 P\n0.929276 0.746854 0.032020 P\n0.929276 0.753146 0.532020 P\n0.429276 0.246854 0.467980 P\n0.403601 0.096409 0.973254 P\n0.903601 0.903591 0.026746 P\n0.903601 0.596409 0.526746 P\n0.403601 0.403591 0.473254 P\n0.735643 0.108238 0.917790 P\n0.235643 0.891762 0.082210 P\n0.235643 0.608238 0.582210 P\n0.735643 0.391762 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"elements": [
"As",
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"N",
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],
"chemical_system": "As-F-N-S",
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"formula_full": "As8 S48 N40 F48",
"formula_reduced": "AsS6N5F6",
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"band_gap": 1.7912,
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"updated_at": "2021-11-28T01:37:24.905000Z",
"spacegroup": 15
},
{
"id": "mp-769023",
"created_at": "2022-09-04T14:39:31.188830Z",
"structure_string": "Ba4 Y14 Cl50\n1.0\n9.372553 0.000000 0.000000\n0.000000 7.462521 0.000000\n0.000000 6.858758 39.380028\nBa Y Cl\n4 14 50\ndirect\n0.316990 0.810753 0.715342 Ba\n0.816990 0.189247 0.784658 Ba\n0.183010 0.810753 0.215342 Ba\n0.683010 0.189247 0.284658 Ba\n0.522233 0.356864 0.159989 Y\n0.830753 0.551361 0.945745 Y\n0.000000 0.000000 0.500000 Y\n0.666830 0.896660 0.607330 Y\n0.022233 0.643136 0.340011 Y\n0.669247 0.551361 0.445745 Y\n0.166830 0.103340 0.892670 Y\n0.500000 0.000000 0.000000 Y\n0.833170 0.896660 0.107330 Y\n0.330753 0.448639 0.554255 Y\n0.977767 0.356864 0.659989 Y\n0.333170 0.103340 0.392670 Y\n0.169247 0.448639 0.054255 Y\n0.477767 0.643136 0.840011 Y\n0.166176 0.043462 0.446554 Cl\n0.000000 0.500000 0.000000 Cl\n0.669128 0.620222 0.890704 Cl\n0.561687 0.837955 0.668837 Cl\n0.712138 0.321719 0.210017 Cl\n0.903000 0.359175 0.320793 Cl\n0.530262 0.296405 0.419488 Cl\n0.348094 0.703972 0.024745 Cl\n0.011100 0.809263 0.915446 Cl\n0.183849 0.201460 0.528132 Cl\n0.698090 0.579376 0.121665 Cl\n0.652949 0.843627 0.795605 Cl\n0.868052 0.078255 0.635366 Cl\n0.198090 0.420624 0.378335 Cl\n0.368052 0.921745 0.864634 Cl\n0.152949 0.156373 0.704395 Cl\n0.848094 0.296028 0.475255 Cl\n0.030262 0.703595 0.080512 Cl\n0.683849 0.798540 0.971868 Cl\n0.511100 0.190737 0.584554 Cl\n0.403000 0.640825 0.179207 Cl\n0.212138 0.678281 0.289983 Cl\n0.061687 0.162045 0.831163 Cl\n0.169128 0.379778 0.609296 Cl\n0.666176 0.956538 0.053446 Cl\n0.333824 0.043462 0.946554 Cl\n0.500000 0.500000 0.500000 Cl\n0.830872 0.620222 0.390704 Cl\n0.938313 0.837955 0.168837 Cl\n0.787862 0.321719 0.710017 Cl\n0.597000 0.359175 0.820793 Cl\n0.488900 0.809263 0.415446 Cl\n0.316151 0.201460 0.028132 Cl\n0.969738 0.296405 0.919488 Cl\n0.151906 0.703972 0.524745 Cl\n0.847051 0.843627 0.295605 Cl\n0.631948 0.078255 0.135366 Cl\n0.801910 0.579376 0.621665 Cl\n0.131948 0.921745 0.364634 Cl\n0.347051 0.156373 0.204395 Cl\n0.301910 0.420624 0.878335 Cl\n0.816151 0.798540 0.471868 Cl\n0.988900 0.190737 0.084554 Cl\n0.651906 0.296028 0.975255 Cl\n0.469738 0.703595 0.580512 Cl\n0.097000 0.640825 0.679207 Cl\n0.287862 0.678281 0.789983 Cl\n0.438313 0.162045 0.331163 Cl\n0.330872 0.379778 0.109296 Cl\n0.833824 0.956538 0.553446 Cl\n",
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}
]
}