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{
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"results": [
{
"id": "mp-8639",
"created_at": "2022-09-04T14:48:00.577842Z",
"structure_string": "Ru1\n1.0\n0.000000 1.912736 1.912736\n1.912736 0.000000 1.912736\n1.912736 1.912736 0.000000\nRu\n1\ndirect\n0.000000 0.000000 0.000000 Ru\n",
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"density": 11.991576208997964,
"density_atomic": 0.07145044017988411,
"volume": 13.995715036637888,
"volume_molar": 8.428416598748191,
"formula_full": "Ru1",
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"formula_anonymous": "A",
"energy": -9.16714577,
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"updated_at": "2021-11-28T01:38:29.720000Z",
"spacegroup": 225
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{
"id": "mp-1228424",
"created_at": "2022-09-04T14:48:00.362418Z",
"structure_string": "Ba8 Ca2 Zr10 O30\n1.0\n-2.980971 2.980971 21.247166\n2.980971 -2.980971 21.247166\n2.980971 2.980971 -21.247166\nBa Ca Zr O\n8 2 10 30\ndirect\n0.101449 0.101449 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.898551 0.898551 0.000000 Ba\n0.298531 0.298531 0.000000 Ba\n0.701469 0.701469 0.000000 Ba\n0.600060 0.600060 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.399940 0.399940 0.000000 Ba\n0.800819 0.800819 0.000000 Ca\n0.199181 0.199181 0.000000 Ca\n0.050407 0.550407 0.500000 Zr\n0.449593 0.949593 0.500000 Zr\n0.848522 0.348522 0.500000 Zr\n0.250000 0.750000 0.500000 Zr\n0.651478 0.151478 0.500000 Zr\n0.151478 0.651478 0.500000 Zr\n0.550407 0.050407 0.500000 Zr\n0.949593 0.449593 0.500000 Zr\n0.348522 0.848522 0.500000 Zr\n0.750000 0.250000 0.500000 Zr\n0.322824 0.778098 0.000000 O\n0.721621 0.177834 0.000000 O\n0.132194 0.567326 0.000000 O\n0.553595 0.954818 0.000000 O\n0.943537 0.365091 0.000000 O\n0.778098 0.322824 0.000000 O\n0.177834 0.721621 0.000000 O\n0.567326 0.132194 0.000000 O\n0.954818 0.553595 0.000000 O\n0.365091 0.943537 0.000000 O\n0.867806 0.867806 0.435133 O\n0.278379 0.278379 0.456214 O\n0.677176 0.677176 0.455274 O\n0.056463 0.056463 0.421554 O\n0.446405 0.446405 0.401223 O\n0.432674 0.432674 0.564867 O\n0.822166 0.822166 0.543786 O\n0.221902 0.221902 0.544726 O\n0.634909 0.634909 0.578446 O\n0.045182 0.045182 0.598777 O\n0.600959 0.100959 0.500000 O\n0.000000 0.500000 0.500000 O\n0.399041 0.899041 0.500000 O\n0.799218 0.299218 0.500000 O\n0.200782 0.700782 0.500000 O\n0.100959 0.600959 0.500000 O\n0.500000 0.000000 0.500000 O\n0.899041 0.399041 0.500000 O\n0.299218 0.799218 0.500000 O\n0.700782 0.200782 0.500000 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Zr",
"O"
],
"chemical_system": "Ba-Ca-O-Zr",
"density": 5.652930631252725,
"density_atomic": 0.06620541311975839,
"volume": 755.225254913151,
"volume_molar": 9.096145581187754,
"formula_full": "Ba8 Ca2 Zr10 O30",
"formula_reduced": "Ba4CaZr5O15",
"formula_anonymous": "AB4C5D15",
"energy": -434.16043659,
"energy_per_atom": -8.6832087318,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -413.55043659,
"band_gap": 3.1377,
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"total_magnetization": 0.0259906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.817000Z",
"spacegroup": 121
},
{
"id": "mp-1040093",
"created_at": "2022-09-04T14:48:00.465775Z",
"structure_string": "Li1 Hf1 Mg30 O31\n1.0\n8.549668 0.000000 0.000000\n0.000000 8.560132 0.000000\n0.000000 0.000000 8.564220\nLi Hf Mg O\n1 1 30 31\ndirect\n0.000000 0.008055 0.000000 Li\n0.500000 0.999825 0.000000 Hf\n0.000000 0.000327 0.500000 Mg\n0.500000 0.000057 0.500000 Mg\n0.000000 0.499804 0.000000 Mg\n0.500000 0.499717 0.000000 Mg\n0.000000 0.499310 0.500000 Mg\n0.500000 0.499670 0.500000 Mg\n0.241764 0.999727 0.253263 Mg\n0.758236 0.999727 0.253263 Mg\n0.241764 0.999727 0.746737 Mg\n0.758236 0.999727 0.746737 Mg\n0.248498 0.499882 0.250469 Mg\n0.751502 0.499882 0.250469 Mg\n0.248498 0.499882 0.749531 Mg\n0.751502 0.499882 0.749531 Mg\n0.241843 0.746071 0.000000 Mg\n0.758157 0.746071 0.000000 Mg\n0.249198 0.749338 0.500000 Mg\n0.750802 0.749338 0.500000 Mg\n0.242263 0.253176 0.000000 Mg\n0.757737 0.253176 0.000000 Mg\n0.248646 0.250433 0.500000 Mg\n0.751354 0.250433 0.500000 Mg\n0.000000 0.751454 0.250798 Mg\n0.500000 0.746425 0.253491 Mg\n0.000000 0.751454 0.749202 Mg\n0.500000 0.746425 0.746509 Mg\n0.000000 0.248046 0.248354 Mg\n0.500000 0.253171 0.253461 Mg\n0.000000 0.248046 0.751646 Mg\n0.500000 0.253171 0.746539 Mg\n0.500000 0.745269 0.000000 O\n0.000000 0.748898 0.500000 O\n0.500000 0.749352 0.500000 O\n0.000000 0.255941 0.000000 O\n0.500000 0.254250 0.000000 O\n0.000000 0.250521 0.500000 O\n0.500000 0.250400 0.500000 O\n0.251225 0.750588 0.250082 O\n0.748775 0.750588 0.250082 O\n0.251225 0.750588 0.749918 O\n0.748775 0.750588 0.749918 O\n0.250574 0.248995 0.249195 O\n0.749426 0.248995 0.249195 O\n0.250574 0.248995 0.750805 O\n0.749426 0.248995 0.750805 O\n0.257076 0.000389 0.000000 O\n0.742924 0.000389 0.000000 O\n0.251169 0.999826 0.500000 O\n0.748831 0.999826 0.500000 O\n0.252043 0.499000 0.000000 O\n0.747957 0.499000 0.000000 O\n0.250521 0.499855 0.500000 O\n0.749479 0.499855 0.500000 O\n0.000000 0.000159 0.256479 O\n0.500000 0.999836 0.254431 O\n0.000000 0.000159 0.743521 O\n0.500000 0.999836 0.745569 O\n0.000000 0.498889 0.251960 O\n0.500000 0.499849 0.250600 O\n0.000000 0.498889 0.748040 O\n0.500000 0.499849 0.749400 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Li",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Li-Mg-O",
"density": 3.7370066722346964,
"density_atomic": 0.10051318205909379,
"volume": 626.7834597352712,
"volume_molar": 5.99139400089777,
"formula_full": "Li1 Hf1 Mg30 O31",
"formula_reduced": "LiHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -399.20638344,
"energy_per_atom": -6.336609260952382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -377.90938344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9234519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.497000Z",
"spacegroup": 25
},
{
"id": "mp-1247216",
"created_at": "2022-09-04T14:48:00.577658Z",
"structure_string": "Lu1 Mg2 W3 S8\n1.0\n6.434926 -0.013858 3.689113\n2.132020 6.072173 3.688927\n-0.023733 -0.017015 7.419394\nLu Mg W S\n1 2 3 8\ndirect\n0.499996 0.500014 0.499994 Lu\n0.875003 0.875004 0.875058 Mg\n0.125005 0.124990 0.124948 Mg\n0.500005 0.500000 0.999992 W\n0.000005 0.499984 0.500009 W\n0.499986 0.999998 0.500014 W\n0.738162 0.738111 0.738344 S\n0.248266 0.248326 0.724012 S\n0.248168 0.723927 0.248336 S\n0.723947 0.248192 0.248300 S\n0.751821 0.276076 0.751653 S\n0.276043 0.751804 0.751700 S\n0.261847 0.261884 0.261651 S\n0.751749 0.751685 0.275991 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Lu",
"Mg",
"W",
"S"
],
"chemical_system": "Lu-Mg-S-W",
"density": 5.888205131461731,
"density_atomic": 0.048121967932613856,
"volume": 290.9274204996038,
"volume_molar": 12.514327694230884,
"formula_full": "Lu1 Mg2 W3 S8",
"formula_reduced": "LuMg2W3S8",
"formula_anonymous": "AB2C3D8",
"energy": -93.97890714,
"energy_per_atom": -6.712779081428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -89.95490714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.418243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.497000Z",
"spacegroup": 166
},
{
"id": "mp-1181967",
"created_at": "2022-09-04T14:48:00.602839Z",
"structure_string": "Ca1 Cu3 Ni1 Se4\n1.0\n5.874384 0.000000 0.000000\n0.000000 5.874384 0.000000\n0.000000 0.000000 5.874384\nCa Cu Ni Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Ca\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\n0.228836 0.228836 0.228836 Se\n0.771164 0.771164 0.228836 Se\n0.228836 0.771164 0.771164 Se\n0.771164 0.228836 0.771164 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Ni",
"Se"
],
"chemical_system": "Ca-Cu-Ni-Se",
"density": 4.957885218865089,
"density_atomic": 0.04439719296412727,
"volume": 202.71551868767827,
"volume_molar": 13.564237641928989,
"formula_full": "Ca1 Cu3 Ni1 Se4",
"formula_reduced": "CaCu3NiSe4",
"formula_anonymous": "ABC3D4",
"energy": -39.53845449,
"energy_per_atom": -4.39316161,
"energy_above_hull": null,
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"energy_uncorrected": -37.65045449,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.997000Z",
"spacegroup": 215
},
{
"id": "mp-1185631",
"created_at": "2022-09-04T14:48:00.694078Z",
"structure_string": "Mg149 Sc1\n1.0\n13.807908 -7.972003 0.000000\n0.000000 15.944007 0.000000\n0.000000 0.000000 15.587415\nMg Sc\n149 1\ndirect\n0.600711 0.999991 0.000000 Mg\n0.399281 0.999991 0.000000 Mg\n0.599852 0.199702 0.000000 Mg\n0.001495 0.200645 0.000000 Mg\n0.199151 0.200645 0.000000 Mg\n0.799677 0.200323 0.000000 Mg\n0.400645 0.200323 0.000000 Mg\n0.000009 0.399290 0.000000 Mg\n0.399281 0.399290 0.000000 Mg\n0.800298 0.400149 0.000000 Mg\n0.599852 0.400149 0.000000 Mg\n0.200647 0.401296 0.000000 Mg\n0.799677 0.599355 0.000000 Mg\n0.399942 0.600057 0.000000 Mg\n0.200116 0.600057 0.000000 Mg\n0.600711 0.600720 0.000000 Mg\n0.000009 0.600720 0.000000 Mg\n0.200647 0.799352 0.000000 Mg\n0.598704 0.799352 0.000000 Mg\n0.399942 0.799884 0.000000 Mg\n0.001495 0.800849 0.000000 Mg\n0.799355 0.800849 0.000000 Mg\n0.799355 0.998505 0.000000 Mg\n0.199151 0.998506 0.000000 Mg\n0.265311 0.132656 0.165445 Mg\n0.867344 0.132656 0.165445 Mg\n0.867344 0.734689 0.165445 Mg\n0.066627 0.133253 0.166551 Mg\n0.866746 0.933374 0.166551 Mg\n0.066627 0.933374 0.166551 Mg\n0.666667 0.333333 0.166197 Mg\n0.667103 0.133074 0.166531 Mg\n0.465971 0.133074 0.166531 Mg\n0.465971 0.332897 0.166531 Mg\n0.866926 0.332897 0.166531 Mg\n0.667103 0.534029 0.166531 Mg\n0.866926 0.534029 0.166531 Mg\n0.466698 0.533302 0.166777 Mg\n0.066605 0.533302 0.166777 Mg\n0.466698 0.933396 0.166777 Mg\n0.266916 0.334357 0.167038 Mg\n0.067441 0.334357 0.167038 Mg\n0.665643 0.733084 0.167038 Mg\n0.067441 0.733084 0.167038 Mg\n0.665643 0.932559 0.167038 Mg\n0.266916 0.932559 0.167038 Mg\n0.266899 0.533797 0.167028 Mg\n0.266899 0.733101 0.167028 Mg\n0.466203 0.733101 0.167028 Mg\n0.199898 0.999868 0.332821 Mg\n0.799970 0.999869 0.332821 Mg\n0.000132 0.200030 0.332821 Mg\n0.199898 0.200030 0.332821 Mg\n0.799970 0.800102 0.332821 Mg\n0.000132 0.800102 0.332821 Mg\n0.599948 0.199897 0.332951 Mg\n0.800103 0.400051 0.332951 Mg\n0.599948 0.400051 0.332951 Mg\n0.399694 0.199848 0.333170 Mg\n0.800152 0.199848 0.333170 Mg\n0.800152 0.600306 0.333170 Mg\n0.600011 0.000082 0.333420 Mg\n0.400072 0.000083 0.333420 Mg\n0.999917 0.399989 0.333420 Mg\n0.400072 0.399989 0.333420 Mg\n0.999917 0.599928 0.333420 Mg\n0.600011 0.599929 0.333420 Mg\n0.400068 0.599932 0.333583 Mg\n0.199864 0.599932 0.333583 Mg\n0.400068 0.800135 0.333583 Mg\n0.200142 0.400285 0.333833 Mg\n0.200142 0.799858 0.333833 Mg\n0.599714 0.799858 0.333833 Mg\n0.000000 0.000000 0.334159 Mg\n0.266583 0.133292 0.500000 Mg\n0.866708 0.133292 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.667006 0.133914 0.500000 Mg\n0.466908 0.133914 0.500000 Mg\n0.466908 0.332993 0.500000 Mg\n0.866086 0.332993 0.500000 Mg\n0.066493 0.333089 0.500000 Mg\n0.266596 0.333089 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866086 0.533093 0.500000 Mg\n0.667006 0.533093 0.500000 Mg\n0.466994 0.533006 0.500000 Mg\n0.066011 0.533006 0.500000 Mg\n0.266622 0.533246 0.500000 Mg\n0.066493 0.733404 0.500000 Mg\n0.666911 0.733404 0.500000 Mg\n0.266622 0.733378 0.500000 Mg\n0.466755 0.733378 0.500000 Mg\n0.866708 0.733417 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.866603 0.933301 0.500000 Mg\n0.266596 0.933507 0.500000 Mg\n0.666911 0.933507 0.500000 Mg\n0.466994 0.933989 0.500000 Mg\n0.000000 0.000000 0.665841 Mg\n0.200142 0.400285 0.666168 Mg\n0.200142 0.799858 0.666168 Mg\n0.599714 0.799858 0.666168 Mg\n0.400068 0.599932 0.666417 Mg\n0.199864 0.599932 0.666417 Mg\n0.400068 0.800135 0.666417 Mg\n0.600011 0.000082 0.666580 Mg\n0.400072 0.000083 0.666580 Mg\n0.999917 0.399989 0.666580 Mg\n0.400072 0.399989 0.666580 Mg\n0.999917 0.599928 0.666580 Mg\n0.600011 0.599929 0.666580 Mg\n0.399694 0.199848 0.666830 Mg\n0.800152 0.199848 0.666830 Mg\n0.800152 0.600306 0.666830 Mg\n0.599948 0.199897 0.667048 Mg\n0.800103 0.400051 0.667048 Mg\n0.599948 0.400051 0.667048 Mg\n0.199898 0.999868 0.667179 Mg\n0.799970 0.999869 0.667179 Mg\n0.000132 0.200030 0.667179 Mg\n0.199898 0.200030 0.667179 Mg\n0.799970 0.800102 0.667179 Mg\n0.000132 0.800102 0.667179 Mg\n0.266899 0.533797 0.832972 Mg\n0.266899 0.733101 0.832972 Mg\n0.466203 0.733101 0.832972 Mg\n0.266916 0.334357 0.832962 Mg\n0.067441 0.334357 0.832962 Mg\n0.665643 0.733084 0.832962 Mg\n0.067441 0.733084 0.832962 Mg\n0.665643 0.932559 0.832962 Mg\n0.266916 0.932559 0.832962 Mg\n0.466698 0.533302 0.833223 Mg\n0.066605 0.533302 0.833223 Mg\n0.466698 0.933396 0.833223 Mg\n0.667103 0.133074 0.833469 Mg\n0.465971 0.133074 0.833469 Mg\n0.465971 0.332897 0.833469 Mg\n0.866926 0.332897 0.833469 Mg\n0.667103 0.534029 0.833469 Mg\n0.866926 0.534029 0.833469 Mg\n0.666667 0.333333 0.833803 Mg\n0.066627 0.133253 0.833448 Mg\n0.866746 0.933374 0.833448 Mg\n0.066627 0.933374 0.833448 Mg\n0.265311 0.132656 0.834555 Mg\n0.867344 0.132656 0.834555 Mg\n0.867344 0.734689 0.834555 Mg\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sc"
],
"chemical_system": "Mg-Sc",
"density": 1.7741469558290213,
"density_atomic": 0.043711106438133376,
"volume": 3431.6221258847077,
"volume_molar": 13.777140984805431,
"formula_full": "Mg149 Sc1",
"formula_reduced": "Mg149Sc",
"formula_anonymous": "AB149",
"energy": -248.70402499,
"energy_per_atom": -1.6580268332666666,
"energy_above_hull": null,
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"energy_uncorrected": -248.70402499,
"band_gap": 0.2763999999999997,
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"updated_at": "2021-11-28T01:38:26.103000Z",
"spacegroup": 187
},
{
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