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{
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"results": [
{
"id": "mp-542567",
"created_at": "2022-09-04T14:45:24.279399Z",
"structure_string": "Rb4 Cd6 H12 S6 O32\n1.0\n4.159369 -9.470288 0.000000\n4.159369 9.470288 0.000000\n0.000000 0.000000 10.376683\nRb Cd H S O\n4 6 12 6 32\ndirect\n0.768732 0.143576 0.219500 Rb\n0.231267 0.856424 0.719500 Rb\n0.856424 0.231267 0.719500 Rb\n0.143576 0.768733 0.219500 Rb\n0.557670 0.372245 0.162240 Cd\n0.442330 0.627755 0.662240 Cd\n0.627755 0.442330 0.662240 Cd\n0.372245 0.557670 0.162240 Cd\n0.182471 0.182471 0.451255 Cd\n0.817529 0.817529 0.951255 Cd\n0.547864 0.547864 0.467601 H\n0.452136 0.452136 0.967601 H\n0.427349 0.427349 0.332788 H\n0.572651 0.572651 0.832788 H\n0.431779 0.079251 0.000536 H\n0.568221 0.920749 0.500536 H\n0.920749 0.568221 0.500536 H\n0.079251 0.431779 0.000536 H\n0.290853 0.096173 0.997090 H\n0.709147 0.903827 0.497090 H\n0.903827 0.709147 0.497090 H\n0.096173 0.290853 0.997090 H\n0.879194 0.521971 0.941772 S\n0.120806 0.478029 0.441772 S\n0.478029 0.120806 0.441772 S\n0.521971 0.879194 0.941772 S\n0.195139 0.195139 0.783770 S\n0.804861 0.804861 0.283770 S\n0.800509 0.438464 0.071211 O\n0.199491 0.561536 0.571211 O\n0.561536 0.199491 0.571211 O\n0.438464 0.800509 0.071211 O\n0.954261 0.707194 0.943890 O\n0.045739 0.292806 0.443890 O\n0.292806 0.045739 0.443890 O\n0.707194 0.954261 0.943890 O\n0.744580 0.417385 0.839144 O\n0.255420 0.582615 0.339144 O\n0.582615 0.255420 0.339144 O\n0.417385 0.744580 0.839144 O\n0.025479 0.529129 0.917059 O\n0.974521 0.470871 0.417059 O\n0.470871 0.974521 0.417059 O\n0.529129 0.025479 0.917059 O\n0.091656 0.091656 0.666654 O\n0.908344 0.908344 0.166654 O\n0.092040 0.092040 0.903237 O\n0.907960 0.907960 0.403237 O\n0.362357 0.232906 0.788664 O\n0.637643 0.767094 0.288664 O\n0.767094 0.637643 0.288664 O\n0.232906 0.362357 0.788664 O\n0.461713 0.461713 0.531569 O\n0.538287 0.538287 0.031569 O\n0.341063 0.341063 0.268859 O\n0.658937 0.658937 0.768859 O\n0.366539 0.098730 0.055910 O\n0.633461 0.901270 0.555910 O\n0.901270 0.633461 0.555910 O\n0.098730 0.366539 0.055910 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Rb",
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-Rb-S",
"density": 3.5198096402604544,
"density_atomic": 0.07339594524328895,
"volume": 817.4838514732008,
"volume_molar": 8.205004704330914,
"formula_full": "Rb4 Cd6 H12 S6 O32",
"formula_reduced": "Rb2Cd3H6S3O16",
"formula_anonymous": "A2B3C3D6E16",
"energy": -337.82197808,
"energy_per_atom": -5.630366301333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -315.83797808,
"band_gap": 3.0566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.103000Z",
"spacegroup": 36
},
{
"id": "mp-1222046",
"created_at": "2022-09-04T14:45:24.302598Z",
"structure_string": "Mg1 Fe4 Cu1 O8\n1.0\n-4.212330 -0.024872 -4.354411\n4.180375 -4.180375 0.009199\n-4.237203 -4.237203 0.000000\nMg Fe Cu O\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.275612 0.131411 0.112194 Fe\n0.724388 0.868589 0.887806 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.986181 0.731163 0.256909 O\n0.038768 0.286779 0.230616 O\n0.527473 0.252776 0.720824 O\n0.527473 0.252776 0.251704 O\n0.013819 0.268837 0.743091 O\n0.961232 0.713221 0.769384 O\n0.472527 0.747224 0.279176 O\n0.472527 0.747224 0.748296 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Mg-O",
"density": 4.7330726190139,
"density_atomic": 0.09085186942034681,
"volume": 154.09699425364403,
"volume_molar": 6.628527072059682,
"formula_full": "Mg1 Fe4 Cu1 O8",
"formula_reduced": "MgFe4CuO8",
"formula_anonymous": "ABC4D8",
"energy": -103.3135915,
"energy_per_atom": -7.37954225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -88.7935915,
"band_gap": 0.5062000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0001163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.629000Z",
"spacegroup": 12
},
{
"id": "mp-1221433",
"created_at": "2022-09-04T14:45:24.309044Z",
"structure_string": "Mo1 Pt1\n1.0\n1.410737 -2.443469 0.000000\n1.410737 2.443469 0.000000\n0.000000 0.000000 4.527088\nMo Pt\n1 1\ndirect\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.500000 Pt\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mo",
"Pt"
],
"chemical_system": "Mo-Pt",
"density": 15.483747493744733,
"density_atomic": 0.06408083658519681,
"volume": 31.21057880293055,
"volume_molar": 9.397724937616003,
"formula_full": "Mo1 Pt1",
"formula_reduced": "MoPt",
"formula_anonymous": "AB",
"energy": -17.23770152,
"energy_per_atom": -8.61885076,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -17.23770152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.336000Z",
"spacegroup": 187
},
{
"id": "mp-1216932",
"created_at": "2022-09-04T14:45:24.334387Z",
"structure_string": "Tl6 Si2 O7\n1.0\n4.721804 -8.178404 0.000000\n4.721804 8.178404 0.000000\n0.000000 0.000000 4.881208\nTl Si O\n6 2 7\ndirect\n0.291787 0.316616 0.742573 Tl\n0.683384 0.975172 0.742573 Tl\n0.024828 0.708213 0.742573 Tl\n0.425232 0.060265 0.205690 Tl\n0.939735 0.364967 0.205690 Tl\n0.635033 0.574768 0.205690 Tl\n0.000000 0.000000 0.233411 Si\n0.666667 0.333333 0.670415 Si\n0.863817 0.052959 0.232182 O\n0.947041 0.810858 0.232182 O\n0.189142 0.136183 0.232182 O\n0.785851 0.260843 0.770277 O\n0.739157 0.525008 0.770277 O\n0.474992 0.214149 0.770277 O\n0.666667 0.333333 0.329957 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Tl",
"Si",
"O"
],
"chemical_system": "O-Si-Tl",
"density": 6.142192000677631,
"density_atomic": 0.03978848774414106,
"volume": 376.9934684740257,
"volume_molar": 15.135384885008033,
"formula_full": "Tl6 Si2 O7",
"formula_reduced": "Tl6Si2O7",
"formula_anonymous": "A2B6C7",
"energy": -86.11536864,
"energy_per_atom": -5.741024576,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -81.30636864,
"band_gap": 1.5302,
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"is_magnetic": false,
"total_magnetization": 0.0008184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.623000Z",
"spacegroup": 143
},
{
"id": "mp-985554",
"created_at": "2022-09-04T14:45:24.396200Z",
"structure_string": "Ac6 Nd2\n1.0\n3.942543 -6.828684 0.000000\n3.942543 6.828684 0.000000\n0.000000 0.000000 6.351256\nAc Nd\n6 2\ndirect\n0.831754 0.168246 0.750000 Ac\n0.336491 0.168246 0.750000 Ac\n0.831754 0.663509 0.750000 Ac\n0.168246 0.831754 0.250000 Ac\n0.663509 0.831754 0.250000 Ac\n0.168246 0.336491 0.250000 Ac\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Nd"
],
"chemical_system": "Ac-Nd",
"density": 8.014147796707542,
"density_atomic": 0.023393053732066526,
"volume": 341.9818588726546,
"volume_molar": 25.743286143719757,
"formula_full": "Ac6 Nd2",
"formula_reduced": "Ac3Nd",
"formula_anonymous": "AB3",
"energy": -33.90167802,
"energy_per_atom": -4.2377097525,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -33.90167802,
"band_gap": 0.0,
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"total_magnetization": 0.1839628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.373000Z",
"spacegroup": 194
},
{
"id": "mp-1320203",
"created_at": "2022-09-04T14:45:24.407113Z",
"structure_string": "Li10 Co4 Ni6 O20\n1.0\n-1.012533 4.921373 -0.213509\n-6.709784 -2.935362 6.884670\n2.399284 2.396161 6.833218\nLi Co Ni O\n10 4 6 20\ndirect\n0.000377 0.001459 0.500445 Li\n0.500721 0.501085 0.001163 Li\n0.596033 0.099922 0.306835 Li\n0.097520 0.600087 0.806809 Li\n0.409909 0.903725 0.691944 Li\n0.910059 0.402712 0.191851 Li\n0.700230 0.198311 0.591160 Li\n0.200878 0.698518 0.089763 Li\n0.293303 0.796717 0.411312 Li\n0.793454 0.296773 0.911806 Li\n0.298882 0.296536 0.397809 Co\n0.797675 0.795691 0.897414 Co\n0.699423 0.704086 0.600012 Co\n0.200891 0.204077 0.100980 Co\n0.002759 0.501805 0.498164 Ni\n0.602118 0.600541 0.295115 Ni\n0.399617 0.399088 0.702190 Ni\n0.504314 0.001955 0.998403 Ni\n0.103101 0.100832 0.795414 Ni\n0.899127 0.898881 0.201704 Ni\n0.619888 0.395837 0.457592 O\n0.120469 0.895425 0.958165 O\n0.371759 0.605044 0.555635 O\n0.869732 0.104905 0.055334 O\n0.081166 0.306047 0.636497 O\n0.580934 0.805767 0.135705 O\n0.935785 0.698927 0.369434 O\n0.436476 0.199014 0.870128 O\n0.988621 0.209553 0.337776 O\n0.487308 0.709697 0.837568 O\n0.006703 0.789380 0.662442 O\n0.508626 0.290477 0.163230 O\n0.230442 0.008832 0.232078 O\n0.730635 0.509097 0.733204 O\n0.749108 0.984767 0.765892 O\n0.249044 0.484708 0.265851 O\n0.348662 0.117392 0.537396 O\n0.849205 0.617527 0.036937 O\n0.662868 0.883167 0.448460 O\n0.162176 0.381637 0.950381 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.691933696772627,
"density_atomic": 0.11564817424553617,
"volume": 345.87662330989144,
"volume_molar": 5.207294277914158,
"formula_full": "Li10 Co4 Ni6 O20",
"formula_reduced": "Li5Co2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -244.90294487,
"energy_per_atom": -6.12257362175,
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"updated_at": "2021-11-28T01:37:07.194000Z",
"spacegroup": 1
},
{
"id": "mp-1076483",
"created_at": "2022-09-04T14:45:24.407154Z",
"structure_string": "La16 Sm16 Co28 Cu4 O80\n1.0\n-0.001217 0.003139 10.822396\n11.518625 0.001340 -0.001398\n-5.756637 15.609153 -5.405480\nLa Sm Co Cu O\n16 16 28 4 80\ndirect\n0.307942 0.066132 0.609786 La\n0.309761 0.567698 0.612835 La\n0.806545 0.066264 0.610277 La\n0.807232 0.567593 0.613105 La\n0.196262 0.432926 0.386719 La\n0.190346 0.436333 0.891237 La\n0.694244 0.433021 0.386758 La\n0.690797 0.931111 0.385691 La\n0.058077 0.294382 0.610972 La\n0.055718 0.796439 0.612508 La\n0.558841 0.296072 0.612566 La\n0.443741 0.202906 0.385779 La\n0.447383 0.204890 0.890513 La\n0.945663 0.204083 0.385856 La\n0.944258 0.204464 0.889847 La\n0.945114 0.705114 0.386604 La\n0.297551 0.069249 0.108079 Sm\n0.299057 0.570467 0.111992 Sm\n0.797032 0.067440 0.106468 Sm\n0.802342 0.569050 0.109222 Sm\n0.196230 0.930012 0.388149 Sm\n0.190319 0.930910 0.893064 Sm\n0.695560 0.434772 0.892624 Sm\n0.689674 0.928172 0.889780 Sm\n0.052733 0.289418 0.109592 Sm\n0.049320 0.791181 0.110863 Sm\n0.551621 0.289774 0.109223 Sm\n0.549918 0.791506 0.107944 Sm\n0.554582 0.792173 0.609467 Sm\n0.443847 0.708559 0.389914 Sm\n0.444497 0.711393 0.892587 Sm\n0.940452 0.713466 0.893138 Sm\n0.004821 0.998833 0.497757 Co\n0.005116 0.500043 0.499470 Co\n0.504724 0.998729 0.499261 Co\n0.505530 0.501178 0.002383 Co\n0.504722 0.500247 0.498483 Co\n0.255764 0.252370 0.002401 Co\n0.255376 0.248675 0.498511 Co\n0.254503 0.751729 0.002423 Co\n0.255513 0.749316 0.499257 Co\n0.756050 0.250876 0.002016 Co\n0.754571 0.249908 0.498981 Co\n0.753546 0.749157 0.498697 Co\n0.106329 0.090877 0.249341 Co\n0.109982 0.092633 0.753027 Co\n0.108594 0.594719 0.249500 Co\n0.109184 0.598130 0.753978 Co\n0.605372 0.091244 0.247863 Co\n0.608751 0.092250 0.751894 Co\n0.602001 0.592315 0.245472 Co\n0.607415 0.596102 0.750982 Co\n0.355136 0.407256 0.246634 Co\n0.361821 0.409222 0.753589 Co\n0.352494 0.903275 0.246706 Co\n0.359281 0.904298 0.750143 Co\n0.854139 0.403762 0.244741 Co\n0.855841 0.409470 0.750747 Co\n0.858054 0.906653 0.248608 Co\n0.853998 0.903412 0.750044 Co\n0.001207 0.999880 0.002736 Cu\n0.002761 0.501789 0.002418 Cu\n0.502019 0.000501 0.002299 Cu\n0.752301 0.750291 0.001959 Cu\n0.119657 0.114501 0.478981 O\n0.120054 0.120399 0.987386 O\n0.119455 0.618389 0.481857 O\n0.113448 0.622689 0.984857 O\n0.617813 0.117253 0.481286 O\n0.618973 0.117455 0.985578 O\n0.614778 0.620720 0.479386 O\n0.617388 0.618971 0.978526 O\n0.135433 0.384258 0.022991 O\n0.137384 0.381665 0.517785 O\n0.133090 0.881574 0.019138 O\n0.137467 0.880943 0.515806 O\n0.638996 0.382899 0.023028 O\n0.637525 0.383630 0.518067 O\n0.632799 0.878379 0.016167 O\n0.634191 0.878351 0.518397 O\n0.364424 0.107305 0.477880 O\n0.364848 0.110215 0.983666 O\n0.370907 0.616258 0.479950 O\n0.369975 0.616967 0.983626 O\n0.868553 0.112345 0.481058 O\n0.863937 0.107722 0.982237 O\n0.868803 0.614058 0.481520 O\n0.866854 0.613054 0.985056 O\n0.387734 0.391785 0.025087 O\n0.387407 0.386616 0.518144 O\n0.385576 0.889410 0.019662 O\n0.388937 0.882253 0.516472 O\n0.885120 0.391550 0.019568 O\n0.887298 0.387153 0.518012 O\n0.880705 0.884077 0.016117 O\n0.886005 0.884448 0.515635 O\n0.113216 0.123851 0.150307 O\n0.091100 0.109580 0.642361 O\n0.113820 0.626991 0.150207 O\n0.090433 0.614004 0.642950 O\n0.613909 0.123789 0.149345 O\n0.589507 0.111388 0.641757 O\n0.602701 0.617775 0.140712 O\n0.586786 0.612993 0.639719 O\n0.445897 0.387770 0.356871 O\n0.461319 0.388158 0.860964 O\n0.446456 0.886723 0.357888 O\n0.465166 0.876493 0.851305 O\n0.946007 0.389027 0.356328 O\n0.951951 0.378222 0.852293 O\n0.957392 0.889563 0.357827 O\n0.964482 0.878522 0.851518 O\n0.353026 0.276646 0.141895 O\n0.341060 0.281982 0.642160 O\n0.352380 0.776841 0.140614 O\n0.347605 0.780928 0.639560 O\n0.852825 0.275024 0.139197 O\n0.836317 0.281811 0.640254 O\n0.861107 0.775218 0.148278 O\n0.836501 0.779267 0.638807 O\n0.197082 0.220540 0.359012 O\n0.201916 0.222975 0.861373 O\n0.205711 0.720911 0.359299 O\n0.213215 0.723863 0.861480 O\n0.696147 0.218806 0.358922 O\n0.699283 0.223887 0.860911 O\n0.696170 0.718355 0.356484 O\n0.715137 0.724236 0.851422 O\n0.414234 0.066394 0.243805 O\n0.419011 0.070367 0.750714 O\n0.414528 0.575261 0.249704 O\n0.421058 0.575661 0.756194 O\n0.914086 0.069369 0.243005 O\n0.918944 0.067536 0.749790 O\n0.916365 0.567813 0.244270 O\n0.922307 0.576069 0.756941 O\n0.164350 0.425959 0.243799 O\n0.171478 0.432220 0.751140 O\n0.164981 0.924875 0.249727 O\n0.173829 0.930171 0.756855 O\n0.663756 0.426859 0.243659 O\n0.667905 0.432006 0.755715 O\n0.664924 0.923751 0.243902 O\n0.665513 0.926149 0.750355 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 6.66613644844912,
"density_atomic": 0.0739940573203274,
"volume": 1946.1022305698164,
"volume_molar": 8.138681642945423,
"formula_full": "La16 Sm16 Co28 Cu4 O80",
"formula_reduced": "La4Sm4Co7CuO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1138.3939997700002,
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