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{
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"results": [
{
"id": "mp-2120",
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{
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"structure_string": "H36 Br4 O16\n1.0\n11.596895 0.000000 0.000000\n0.000000 7.161291 0.000000\n0.000000 2.442092 7.043298\nH Br O\n36 4 16\ndirect\n0.308948 0.509789 0.852420 H\n0.249965 0.498399 0.667371 H\n0.808948 0.490211 0.147580 H\n0.749965 0.501601 0.332629 H\n0.306599 0.385316 0.381636 H\n0.181890 0.325466 0.475625 H\n0.806599 0.614684 0.618364 H\n0.681890 0.674534 0.524375 H\n0.187517 0.666244 0.132368 H\n0.321068 0.661616 0.125947 H\n0.687517 0.333756 0.867632 H\n0.821068 0.338384 0.874053 H\n0.303262 0.145106 0.163443 H\n0.250108 0.932164 0.166742 H\n0.803262 0.854894 0.836557 H\n0.750108 0.067836 0.833258 H\n0.236049 0.781832 0.688833 H\n0.244436 0.962229 0.492839 H\n0.736049 0.218168 0.311167 H\n0.744436 0.037771 0.507161 H\n0.365940 0.125668 0.847162 H\n0.321529 0.000633 0.706012 H\n0.865940 0.874332 0.152838 H\n0.821529 0.999367 0.293988 H\n0.541085 0.667206 0.022470 H\n0.491917 0.888728 0.903468 H\n0.641176 0.857156 0.905477 H\n0.041085 0.332794 0.977530 H\n0.141176 0.142844 0.094523 H\n0.991917 0.111272 0.096532 H\n0.506788 0.446373 0.526993 H\n0.467203 0.188155 0.637400 H\n0.552915 0.272355 0.437548 H\n0.052915 0.727645 0.562452 H\n0.006788 0.553627 0.473007 H\n0.967203 0.811845 0.362600 H\n0.481755 0.723015 0.483064 Br\n0.981755 0.276985 0.516936 Br\n0.447349 0.364449 0.080301 Br\n0.947349 0.635551 0.919699 Br\n0.236854 0.543936 0.778657 O\n0.736854 0.456064 0.221343 O\n0.253570 0.399818 0.478381 O\n0.753570 0.600182 0.521619 O\n0.254449 0.750584 0.089703 O\n0.754449 0.249416 0.910297 O\n0.233632 0.059453 0.196854 O\n0.733632 0.940547 0.803146 O\n0.230799 0.931669 0.629827 O\n0.730799 0.068331 0.370173 O\n0.397255 0.051999 0.768469 O\n0.897255 0.948001 0.231531 O\n0.557651 0.811487 0.984056 O\n0.057651 0.188513 0.015944 O\n0.532148 0.294024 0.556916 O\n0.032148 0.705976 0.443084 O\n",
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"formula_full": "H36 Br4 O16",
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"spacegroup": 4
},
{
"id": "mp-1179138",
"created_at": "2022-09-04T14:44:18.586740Z",
"structure_string": "Sr1 Cu3 Ni1 Se4\n1.0\n6.010561 0.000000 0.000000\n0.000000 6.010561 0.000000\n0.000000 0.000000 6.010561\nSr Cu Ni Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.223131 0.223131 0.223131 Se\n0.776869 0.776869 0.223131 Se\n0.223131 0.776869 0.776869 Se\n0.776869 0.223131 0.776869 Se\n",
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"formula_full": "Sr1 Cu3 Ni1 Se4",
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},
{
"id": "mp-753574",
"created_at": "2022-09-04T14:44:18.597335Z",
"structure_string": "Mn2 F8\n1.0\n4.742211 0.000000 0.000000\n0.000000 5.338405 0.000000\n0.000000 2.482900 4.968846\nMn F\n2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.722715 0.166479 0.133723 F\n0.777285 0.666479 0.133723 F\n0.326505 0.369039 0.313018 F\n0.173495 0.869039 0.313018 F\n0.826505 0.130961 0.686982 F\n0.673495 0.630961 0.686982 F\n0.222715 0.333521 0.866277 F\n0.277285 0.833521 0.866277 F\n",
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"volume": 125.79052479714923,
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"formula_full": "Mn2 F8",
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"spacegroup": 14
},
{
"id": "mp-1219650",
"created_at": "2022-09-04T14:44:18.601298Z",
"structure_string": "Rb4 Zn2 I8\n1.0\n-0.016683 0.000000 -7.862640\n0.000000 -8.412181 0.000000\n-9.969345 0.000000 3.599110\nRb Zn I\n4 2 8\ndirect\n0.305001 0.749725 0.963440 Rb\n0.694999 0.249725 0.036560 Rb\n0.202996 0.749513 0.414281 Rb\n0.797004 0.249513 0.585719 Rb\n0.697043 0.751214 0.784161 Zn\n0.302957 0.251214 0.215839 Zn\n0.483845 0.499655 0.722932 I\n0.516155 0.999655 0.277068 I\n0.519844 0.502011 0.278318 I\n0.480156 0.002011 0.721682 I\n0.866350 0.762248 0.047319 I\n0.133650 0.262248 0.952681 I\n0.919875 0.760234 0.646070 I\n0.080125 0.260234 0.353930 I\n",
"nsites": 14,
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"elements": [
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"density": 3.744156167020807,
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"volume": 659.8970272693521,
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"formula_full": "Rb4 Zn2 I8",
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"spacegroup": 4
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{
"id": "mp-1206052",
"created_at": "2022-09-04T14:44:18.609911Z",
"structure_string": "Ce4 Sn2 Pd4\n1.0\n7.810360 0.000000 0.000000\n0.000000 7.810360 0.000000\n0.000000 0.000000 3.810797\nCe Sn Pd\n4 2 4\ndirect\n0.676931 0.176931 0.500000 Ce\n0.323069 0.823069 0.500000 Ce\n0.176931 0.323069 0.500000 Ce\n0.823069 0.676931 0.500000 Ce\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.127740 0.627740 0.000000 Pd\n0.872260 0.372260 0.000000 Pd\n0.627740 0.872260 0.000000 Pd\n0.372260 0.127740 0.000000 Pd\n",
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],
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"density": 8.740129533630773,
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"volume": 232.4651842592697,
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"formula_full": "Ce4 Sn2 Pd4",
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{
"id": "mp-30324",
"created_at": "2022-09-04T14:44:18.611228Z",
"structure_string": "Mg5 Si16 Pt10\n1.0\n0.000000 6.346750 6.346750\n6.346750 0.000000 6.346750\n6.346750 6.346750 0.000000\nMg Si Pt\n5 16 10\ndirect\n0.344198 0.344198 0.344198 Mg\n0.967407 0.344198 0.344198 Mg\n0.344198 0.967407 0.344198 Mg\n0.344198 0.344198 0.967407 Mg\n0.000000 0.000000 0.000000 Mg\n0.677081 0.955664 0.955664 Si\n0.572636 0.572636 0.282092 Si\n0.572636 0.282092 0.572636 Si\n0.282092 0.572636 0.572636 Si\n0.572636 0.572636 0.572636 Si\n0.411591 0.955664 0.955664 Si\n0.411591 0.955664 0.677081 Si\n0.411591 0.677081 0.955664 Si\n0.955664 0.955664 0.411591 Si\n0.955664 0.411591 0.955664 Si\n0.955664 0.955664 0.677081 Si\n0.677081 0.955664 0.411591 Si\n0.955664 0.677081 0.955664 Si\n0.955664 0.411591 0.677081 Si\n0.677081 0.411591 0.955664 Si\n0.955664 0.677081 0.411591 Si\n0.126717 0.126717 0.126717 Pt\n0.732121 0.732121 0.267879 Pt\n0.267879 0.267879 0.732121 Pt\n0.732121 0.267879 0.732121 Pt\n0.267879 0.732121 0.732121 Pt\n0.732121 0.267879 0.267879 Pt\n0.267879 0.732121 0.267879 Pt\n0.126717 0.126717 0.619848 Pt\n0.126717 0.619848 0.126717 Pt\n0.619848 0.126717 0.126717 Pt\n",
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{
"id": "mp-29849",
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"structure_string": "Ag6 Sn2 P14\n1.0\n11.205453 0.000000 0.000000\n0.000000 6.441693 0.000000\n0.000000 2.073952 6.268414\nAg Sn P\n6 2 14\ndirect\n0.750000 0.922739 0.327272 Ag\n0.250000 0.077261 0.672728 Ag\n0.897340 0.309725 0.317271 Ag\n0.397340 0.690275 0.682729 Ag\n0.102660 0.690275 0.682729 Ag\n0.602660 0.309725 0.317271 Ag\n0.750000 0.307737 0.958356 Sn\n0.250000 0.692263 0.041644 Sn\n0.919377 0.833397 0.842058 P\n0.419377 0.166603 0.157942 P\n0.080623 0.166603 0.157942 P\n0.580623 0.833397 0.842058 P\n0.911207 0.722242 0.194694 P\n0.411207 0.277758 0.805306 P\n0.088793 0.277758 0.805306 P\n0.588793 0.722242 0.194694 P\n0.909759 0.194624 0.717726 P\n0.409759 0.805376 0.282274 P\n0.090241 0.805376 0.282274 P\n0.590241 0.194624 0.717726 P\n0.750000 0.731431 0.727087 P\n0.250000 0.268569 0.272913 P\n",
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{
"id": "mp-1213644",
"created_at": "2022-09-04T14:44:18.632111Z",
"structure_string": "Cs2 Sc2 Br6\n1.0\n0.000000 0.000000 -6.267317\n-4.017484 -6.958487 0.000000\n-4.017484 6.958487 0.000000\nCs Sc Br\n2 2 6\ndirect\n0.250000 0.666667 0.333333 Cs\n0.750000 0.333333 0.666667 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.750000 0.836758 0.163242 Br\n0.250000 0.163242 0.836758 Br\n0.750000 0.326483 0.163242 Br\n0.250000 0.673517 0.836758 Br\n0.750000 0.836758 0.673517 Br\n0.250000 0.163242 0.326483 Br\n",
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{
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{
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"structure_string": "Ba2 P16\n1.0\n6.859957 0.000000 0.000000\n2.481170 6.897393 0.000000\n0.945043 0.245565 8.634943\nBa P\n2 16\ndirect\n0.737104 0.664948 0.320552 Ba\n0.262896 0.335052 0.679448 Ba\n0.476676 0.668850 0.797171 P\n0.523324 0.331150 0.202829 P\n0.013089 0.041961 0.618055 P\n0.986911 0.958039 0.381945 P\n0.090296 0.183439 0.241622 P\n0.909704 0.816561 0.758378 P\n0.141461 0.048922 0.002786 P\n0.858539 0.951078 0.997214 P\n0.236158 0.676746 0.393807 P\n0.763842 0.323254 0.606193 P\n0.236550 0.579378 0.156541 P\n0.763450 0.420622 0.843459 P\n0.395872 0.122242 0.327483 P\n0.604128 0.877758 0.672517 P\n0.401846 0.773685 0.039756 P\n0.598154 0.226315 0.960244 P\n",
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"formula_full": "Ba2 P16",
"formula_reduced": "BaP8",
"formula_anonymous": "AB8",
"energy": -96.06020063,
"energy_per_atom": -5.336677812777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.06020063,
"band_gap": 0.8917000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.624000Z",
"spacegroup": 2
},
{
"id": "mp-1195200",
"created_at": "2022-09-04T14:44:18.656191Z",
"structure_string": "Co2 H36 Pt3 N12 Cl12\n1.0\n7.884408 0.000000 0.000000\n0.275044 7.954429 0.000000\n1.327801 0.161132 13.099392\nCo H Pt N Cl\n2 36 3 12 12\ndirect\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.674667 0.560373 0.829106 H\n0.325333 0.439627 0.170894 H\n0.740250 0.678267 0.918784 H\n0.259750 0.321733 0.081216 H\n0.802178 0.477385 0.909403 H\n0.197822 0.522615 0.090597 H\n0.735198 0.281064 0.033215 H\n0.264802 0.718936 0.966785 H\n0.719067 0.418820 0.125665 H\n0.280933 0.581180 0.874335 H\n0.580988 0.271194 0.128190 H\n0.419012 0.728806 0.871810 H\n0.652299 0.740949 0.074243 H\n0.347701 0.259051 0.925757 H\n0.444997 0.785828 0.088097 H\n0.555003 0.214172 0.911903 H\n0.530789 0.652846 0.167992 H\n0.469211 0.347154 0.832008 H\n0.728327 0.174243 0.554595 H\n0.271673 0.825757 0.445405 H\n0.729731 0.130995 0.433229 H\n0.270269 0.869005 0.566771 H\n0.674736 0.985230 0.519910 H\n0.325264 0.014770 0.480090 H\n0.058646 0.096711 0.674636 H\n0.941354 0.903289 0.325364 H\n0.861316 0.030293 0.682251 H\n0.138684 0.969707 0.317749 H\n0.024750 0.892999 0.678266 H\n0.975250 0.107001 0.321734 H\n0.023777 0.681266 0.523403 H\n0.976223 0.318734 0.476597 H\n0.830560 0.745349 0.569580 H\n0.169440 0.254651 0.430420 H\n0.872203 0.725879 0.446353 H\n0.127797 0.274121 0.553647 H\n0.462087 0.503706 0.661881 Pt\n0.537913 0.496294 0.338119 Pt\n0.000000 0.000000 0.000000 Pt\n0.699559 0.559970 0.904462 N\n0.300441 0.440030 0.095538 N\n0.648411 0.352810 0.079370 N\n0.351589 0.647190 0.920630 N\n0.534849 0.689052 0.091713 N\n0.465151 0.310948 0.908287 N\n0.758704 0.079763 0.501870 N\n0.241296 0.920237 0.498130 N\n0.983461 0.006561 0.649472 N\n0.016539 0.993439 0.350528 N\n0.924791 0.764095 0.510430 N\n0.075209 0.235905 0.489570 N\n0.550386 0.777354 0.679545 Cl\n0.449614 0.222646 0.320455 Cl\n0.743947 0.406520 0.654340 Cl\n0.256053 0.593480 0.345660 Cl\n0.374889 0.229643 0.649575 Cl\n0.625111 0.770357 0.350425 Cl\n0.179357 0.600793 0.675243 Cl\n0.820643 0.399207 0.324757 Cl\n0.747155 0.979735 0.924920 Cl\n0.252845 0.020265 0.075080 Cl\n0.973656 0.729105 0.066640 Cl\n0.026344 0.270895 0.933360 Cl\n",
"nsites": 65,
"nelements": 5,
"elements": [
"Co",
"H",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-Co-H-N-Pt",
"density": 2.694164745544914,
"density_atomic": 0.07911960644678569,
"volume": 821.5409924178242,
"volume_molar": 7.611439225308047,
"formula_full": "Co2 H36 Pt3 N12 Cl12",
"formula_reduced": "Co2H36Pt3(NCl)12",
"formula_anonymous": "A2B3C12D12E36",
"energy": -316.81191913,
"energy_per_atom": -4.8740295250769226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.44391913,
"band_gap": 1.7355,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0982666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.769000Z",
"spacegroup": 2
}
]
}