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{
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{
"id": "mp-1198791",
"created_at": "2022-09-04T14:45:29.223775Z",
"structure_string": "Sb8 Te12 W4 C16 O16 F48\n1.0\n8.735915 0.000000 0.000000\n0.000000 15.167585 0.000000\n0.000000 0.000000 15.770287\nSb Te W C O F\n8 12 4 16 16 48\ndirect\n0.250000 0.555239 0.344093 Sb\n0.250000 0.944761 0.844093 Sb\n0.750000 0.444761 0.655907 Sb\n0.750000 0.055239 0.155907 Sb\n0.250000 0.245713 0.037565 Sb\n0.250000 0.254287 0.537565 Sb\n0.750000 0.754287 0.962435 Sb\n0.750000 0.745713 0.462435 Sb\n0.250000 0.555216 0.631429 Te\n0.250000 0.944784 0.131429 Te\n0.750000 0.444784 0.368571 Te\n0.750000 0.055216 0.868571 Te\n0.090923 0.686473 0.717366 Te\n0.409077 0.813527 0.217366 Te\n0.590923 0.313527 0.282634 Te\n0.909077 0.186473 0.782634 Te\n0.909077 0.313527 0.282634 Te\n0.590923 0.186473 0.782634 Te\n0.409077 0.686473 0.717366 Te\n0.090923 0.813527 0.217366 Te\n0.250000 0.555523 0.814812 W\n0.250000 0.944477 0.314812 W\n0.750000 0.444477 0.185188 W\n0.750000 0.055523 0.685188 W\n0.250000 0.421618 0.800418 C\n0.250000 0.078382 0.300418 C\n0.750000 0.578382 0.199582 C\n0.750000 0.921618 0.699582 C\n0.250000 0.621981 0.929570 C\n0.250000 0.878019 0.429570 C\n0.750000 0.378019 0.070430 C\n0.750000 0.121981 0.570430 C\n0.049708 0.515069 0.870264 C\n0.450292 0.984931 0.370264 C\n0.549708 0.484931 0.129736 C\n0.950292 0.015069 0.629736 C\n0.950292 0.484931 0.129736 C\n0.549708 0.015069 0.629736 C\n0.450292 0.515069 0.870264 C\n0.049708 0.984931 0.370264 C\n0.250000 0.346046 0.791220 O\n0.250000 0.153954 0.291220 O\n0.750000 0.653954 0.208780 O\n0.750000 0.846046 0.708780 O\n0.250000 0.659343 0.993071 O\n0.250000 0.840657 0.493071 O\n0.750000 0.340657 0.006929 O\n0.750000 0.159343 0.506929 O\n0.937776 0.492653 0.902401 O\n0.562224 0.007347 0.402401 O\n0.437776 0.507347 0.097599 O\n0.062224 0.992653 0.597599 O\n0.062224 0.507347 0.097599 O\n0.437776 0.992653 0.597599 O\n0.562224 0.492653 0.902401 O\n0.937776 0.007347 0.402401 O\n0.250000 0.445991 0.281428 F\n0.250000 0.054009 0.781428 F\n0.750000 0.554009 0.718572 F\n0.750000 0.945991 0.218572 F\n0.250000 0.664216 0.404943 F\n0.250000 0.835784 0.904943 F\n0.750000 0.335784 0.595057 F\n0.750000 0.164216 0.095057 F\n0.404913 0.601888 0.269461 F\n0.095087 0.898112 0.769461 F\n0.904913 0.398112 0.730539 F\n0.595087 0.101888 0.230539 F\n0.595087 0.398112 0.730539 F\n0.904913 0.101888 0.230539 F\n0.095087 0.601888 0.269461 F\n0.404913 0.898112 0.769461 F\n0.407465 0.508527 0.416288 F\n0.092535 0.991473 0.916288 F\n0.907465 0.491473 0.583712 F\n0.592535 0.008527 0.083712 F\n0.592535 0.491473 0.583712 F\n0.907465 0.008527 0.083712 F\n0.092535 0.508527 0.416288 F\n0.407465 0.991473 0.916288 F\n0.250000 0.128472 0.085682 F\n0.250000 0.371528 0.585682 F\n0.750000 0.871528 0.914318 F\n0.750000 0.628472 0.414318 F\n0.250000 0.362618 0.991390 F\n0.250000 0.137382 0.491390 F\n0.750000 0.637382 0.008610 F\n0.750000 0.862618 0.508610 F\n0.404849 0.280410 0.118379 F\n0.095151 0.219590 0.618379 F\n0.904849 0.719590 0.881621 F\n0.595151 0.780410 0.381621 F\n0.595151 0.719590 0.881621 F\n0.904849 0.780410 0.381621 F\n0.095151 0.280410 0.118379 F\n0.404849 0.219590 0.618379 F\n0.094493 0.211962 0.957914 F\n0.405507 0.288038 0.457914 F\n0.594493 0.788038 0.042086 F\n0.905507 0.711962 0.542086 F\n0.905507 0.788038 0.042086 F\n0.594493 0.711962 0.542086 F\n0.405507 0.211962 0.957914 F\n0.094493 0.288038 0.457914 F\n",
"nsites": 104,
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"elements": [
"Sb",
"Te",
"W",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Sb-Te-W",
"density": 3.6560399592558603,
"density_atomic": 0.04977014489677797,
"volume": 2089.6061326663485,
"volume_molar": 12.099906022957677,
"formula_full": "Sb8 Te12 W4 C16 O16 F48",
"formula_reduced": "Sb2Te3WC4(OF3)4",
"formula_anonymous": "AB2C3D4E4F12",
"energy": -626.90583073,
"energy_per_atom": -6.027940680096155,
"energy_above_hull": null,
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"energy_uncorrected": -570.92183073,
"band_gap": 1.9537,
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"total_magnetization": 0.3660361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.375000Z",
"spacegroup": 62
},
{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 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H\n0.154279 0.760769 0.070348 H\n0.345721 0.260769 0.929651 H\n0.845721 0.739231 0.570349 H\n0.397349 0.747637 0.516391 C\n0.897349 0.252363 0.983609 C\n0.602651 0.752363 0.016391 C\n0.102651 0.247637 0.483609 C\n0.602651 0.252363 0.483609 C\n0.102651 0.747637 0.016391 C\n0.397349 0.247637 0.983609 C\n0.897349 0.752363 0.516391 C\n0.432664 0.647262 0.512655 N\n0.932664 0.352738 0.987345 N\n0.567336 0.852738 0.012655 N\n0.067336 0.147262 0.487345 N\n0.567336 0.352738 0.487345 N\n0.067336 0.647262 0.012655 N\n0.432664 0.147262 0.987345 N\n0.932664 0.852738 0.512655 N\n0.351455 0.604216 0.998644 O\n0.851455 0.395784 0.501356 O\n0.648545 0.895784 0.498644 O\n0.148545 0.104216 0.001356 O\n0.648545 0.395784 0.001356 O\n0.148545 0.604216 0.498644 O\n0.351455 0.104216 0.501356 O\n0.851455 0.895784 0.998644 O\n0.402868 0.850879 0.863755 O\n0.902868 0.149121 0.636245 O\n0.597132 0.649121 0.363755 O\n0.097132 0.350879 0.136245 O\n0.597132 0.149121 0.136245 O\n0.097132 0.850879 0.363755 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O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
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],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.7884255170323224,
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"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
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"energy": -1417.42386616,
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"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-685002",
"created_at": "2022-09-04T14:45:33.118992Z",
"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.098206 -5.366251 0.000000\n3.098206 5.366251 0.000000\n0.000000 0.000000 10.424609\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.132777 Sr\n0.666667 0.333333 0.648938 Sr\n0.333333 0.666667 0.639922 Er\n0.666667 0.333333 0.348018 Er\n0.161301 0.838699 0.435273 Al\n0.161301 0.322602 0.435273 Al\n0.677398 0.838699 0.435273 Al\n0.000000 0.000000 0.708108 Si\n0.000000 0.000000 0.212998 Si\n0.340141 0.170070 0.932899 Si\n0.829930 0.659859 0.932899 Si\n0.829930 0.170070 0.932899 Si\n0.149936 0.850064 0.261131 N\n0.000000 0.000000 0.533367 N\n0.000000 0.000000 0.015818 N\n0.149936 0.299871 0.261131 N\n0.293536 0.146768 0.776234 N\n0.491403 0.508597 0.494332 N\n0.700129 0.850064 0.261131 N\n0.491403 0.982807 0.494332 N\n0.853232 0.706464 0.776234 N\n0.017193 0.508597 0.494332 N\n0.853232 0.146768 0.776234 N\n0.948255 0.474128 0.982141 O\n0.525872 0.051745 0.982141 O\n0.525872 0.474128 0.982141 O\n",
"nsites": 26,
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],
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"density": 4.470475532414794,
"density_atomic": 0.07500708788874837,
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"volume_molar": 8.028762253684784,
"formula_full": "Sr2 Er2 Al3 Si5 N11 O3",
"formula_reduced": "Sr2Er2Al3Si5N11O3",
"formula_anonymous": "A2B2C3D3E5F11",
"energy": -196.24043272,
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"updated_at": "2021-11-28T01:37:00.722000Z",
"spacegroup": 156
},
{
"id": "mp-1370243",
"created_at": "2022-09-04T14:45:36.834744Z",
"structure_string": "Mg1 Ti4 Mn1 Zn1 Ni1 O12\n1.0\n5.121593 0.000000 0.000000\n-2.556574 4.928930 0.000000\n-0.001429 -2.655998 8.473112\nMg Ti Mn Zn Ni O\n1 4 1 1 1 12\ndirect\n0.532463 0.884519 0.179989 Mg\n0.714723 0.864263 0.570720 Ti\n0.219680 0.360066 0.073967 Ti\n0.783426 0.635616 0.931299 Ti\n0.282503 0.140793 0.424074 Ti\n0.462453 0.106045 0.819574 Mn\n0.039867 0.401682 0.677665 Zn\n0.972837 0.619889 0.324670 Ni\n0.508801 0.457549 0.281365 O\n0.994226 0.952191 0.780868 O\n0.036536 0.262132 0.472236 O\n0.540528 0.756946 0.981301 O\n0.064687 0.625702 0.114116 O\n0.562414 0.125650 0.606331 O\n0.993090 0.040477 0.218403 O\n0.492536 0.546549 0.717771 O\n0.463811 0.236134 0.027586 O\n0.959101 0.735582 0.523016 O\n0.433688 0.870013 0.386632 O\n0.942630 0.378200 0.888420 O\n",
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"elements": [
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"O"
],
"chemical_system": "Mg-Mn-Ni-O-Ti-Zn",
"density": 4.555574610851363,
"density_atomic": 0.0935038159272141,
"volume": 213.89501382027598,
"volume_molar": 6.440529405439236,
"formula_full": "Mg1 Ti4 Mn1 Zn1 Ni1 O12",
"formula_reduced": "MgTi4MnZnNiO12",
"formula_anonymous": "ABCDE4F12",
"energy": -143.68322798,
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},
{
"id": "mp-1234759",
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"structure_string": "Mg1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000051 -0.000086 5.253321\n6.642118 0.006717 0.000058\n0.006699 6.631093 -0.000086\nMg Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000509 0.000014 0.000030 Mg\n0.596649 0.000007 0.500006 Cu\n0.399791 0.499999 0.999993 Cu\n0.499767 0.500002 0.499997 B\n0.500402 0.999997 0.000000 B\n0.775114 0.641492 0.334355 H\n0.775110 0.358512 0.665661 H\n0.355951 0.185203 0.771864 H\n0.355992 0.814772 0.228124 H\n0.224542 0.334639 0.358524 H\n0.224541 0.665368 0.641463 H\n0.645955 0.771918 0.816083 H\n0.645913 0.228082 0.183936 H\n0.140531 0.000009 0.499979 Cl\n0.859003 0.499987 0.999994 Cl\n0.679378 0.085875 0.150017 O\n0.679398 0.914128 0.850000 O\n0.343471 0.557448 0.677733 O\n0.343475 0.442552 0.322253 O\n0.321541 0.149793 0.913853 O\n0.321555 0.850196 0.086140 O\n0.655699 0.677629 0.442030 O\n0.655714 0.322379 0.557967 O\n",
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{
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]
}