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{
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"results": [
{
"id": "mp-1154479",
"created_at": "2022-09-04T14:45:39.788535Z",
"structure_string": "Mg4 Fe4 Si8 O24\n1.0\n5.187530 0.076625 1.151054\n-3.717670 6.396015 6.108147\n-1.287301 -6.712970 6.240404\nMg Fe Si O\n4 4 8 24\ndirect\n0.249979 0.499959 0.255567 Mg\n0.750008 0.999936 0.755544 Mg\n0.750076 0.500020 0.744473 Mg\n0.249951 0.000044 0.244400 Mg\n0.250017 0.999983 0.898915 Fe\n0.750002 0.000049 0.101023 Fe\n0.750024 0.500026 0.398984 Fe\n0.249955 0.499988 0.601058 Fe\n0.540530 0.299136 0.087004 Si\n0.040504 0.799130 0.587051 Si\n0.959459 0.700847 0.087065 Si\n0.459589 0.200874 0.587004 Si\n0.040538 0.299196 0.912915 Si\n0.540366 0.799089 0.413036 Si\n0.459554 0.700846 0.913016 Si\n0.959472 0.200881 0.412955 Si\n0.844929 0.350714 0.031965 O\n0.344964 0.850718 0.532127 O\n0.655029 0.649216 0.032025 O\n0.155073 0.149266 0.531937 O\n0.155065 0.649302 0.968008 O\n0.655077 0.149272 0.467946 O\n0.345002 0.350762 0.968003 O\n0.844904 0.850740 0.468047 O\n0.507460 0.380368 0.236471 O\n0.007544 0.880432 0.736542 O\n0.992542 0.619597 0.236478 O\n0.492663 0.119643 0.736453 O\n0.492582 0.619613 0.763539 O\n0.992390 0.119615 0.263400 O\n0.007524 0.380490 0.763484 O\n0.507136 0.880223 0.263575 O\n0.964479 0.123056 0.908270 O\n0.464198 0.622915 0.408610 O\n0.535898 0.877043 0.908539 O\n0.035720 0.377014 0.408471 O\n0.464361 0.122993 0.091546 O\n0.964182 0.622998 0.591513 O\n0.035470 0.876992 0.091514 O\n0.535781 0.377017 0.591523 O\n",
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"spacegroup": 15
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{
"id": "mp-1026683",
"created_at": "2022-09-04T14:45:29.223982Z",
"structure_string": "Mg14 Ga1 Si1\n1.0\n6.219259 -0.128286 0.000000\n-3.220728 5.578465 0.000000\n0.000000 0.000000 10.130333\nMg Ga Si\n14 1 1\ndirect\n0.169260 0.334630 0.625000 Mg\n0.169747 0.834873 0.625000 Mg\n0.670423 0.335762 0.125000 Mg\n0.666943 0.332817 0.625000 Mg\n0.670423 0.834659 0.125000 Mg\n0.666943 0.834125 0.625000 Mg\n0.328002 0.164803 0.366813 Mg\n0.328002 0.164803 0.883187 Mg\n0.328002 0.663201 0.366813 Mg\n0.328002 0.663201 0.883187 Mg\n0.837728 0.168864 0.371215 Mg\n0.837728 0.168864 0.878785 Mg\n0.835042 0.667522 0.374358 Mg\n0.835042 0.667522 0.875642 Mg\n0.162941 0.831470 0.125000 Ga\n0.165770 0.332885 0.125000 Si\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ga-Mg-Si",
"density": 2.094725270702588,
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"volume": 347.27535570501647,
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"formula_full": "Mg14 Ga1 Si1",
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"updated_at": "2021-11-28T01:36:59.983000Z",
"spacegroup": 38
},
{
"id": "mp-1096164",
"created_at": "2022-09-04T14:47:13.417829Z",
"structure_string": "K1 Rb1 Hg2\n1.0\n-6.580816 7.442841 9.302626\n6.580816 -7.442841 9.302626\n6.580816 7.442841 -9.302626\nK Rb Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Rb\n0.246586 0.000000 0.246586 Hg\n0.753414 0.000000 0.753414 Hg\n",
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"elements": [
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},
{
"id": "mp-1046375",
"created_at": "2022-09-04T14:39:58.870976Z",
"structure_string": "Sr4 Mg4 Co4 P8 O32\n1.0\n-3.936296 -6.283314 3.511005\n6.916033 -6.354606 1.364746\n-1.491319 6.277449 6.936290\nSr Mg Co P O\n4 4 4 8 32\ndirect\n0.997892 0.251317 0.052110 Sr\n0.498096 0.752772 0.053443 Sr\n0.501846 0.248891 0.947820 Sr\n0.001865 0.747650 0.946939 Sr\n0.138095 0.127067 0.655065 Mg\n0.637253 0.625929 0.655407 Mg\n0.362068 0.372712 0.344725 Mg\n0.862777 0.874042 0.344365 Mg\n0.037139 0.674704 0.563472 Co\n0.462100 0.825222 0.436304 Co\n0.536921 0.173169 0.562882 Co\n0.963763 0.326971 0.437722 Co\n0.209266 0.601869 0.238019 P\n0.708687 0.102469 0.237372 P\n0.290927 0.897967 0.762069 P\n0.791333 0.397556 0.762530 P\n0.216147 0.059039 0.304056 P\n0.717822 0.560011 0.303674 P\n0.283610 0.441088 0.696034 P\n0.782231 0.940043 0.696314 P\n0.251745 0.081131 0.878560 O\n0.751487 0.580762 0.878551 O\n0.248278 0.418781 0.121493 O\n0.748755 0.919108 0.121567 O\n0.038315 0.691403 0.203918 O\n0.536894 0.190525 0.202543 O\n0.462120 0.808556 0.796132 O\n0.962945 0.309008 0.796999 O\n0.151334 0.814349 0.765907 O\n0.652018 0.313403 0.765514 O\n0.348936 0.685204 0.233788 O\n0.847957 0.186547 0.234388 O\n0.310069 0.267109 0.688772 O\n0.809739 0.766867 0.690991 O\n0.189808 0.233168 0.311643 O\n0.690309 0.733300 0.309102 O\n0.414142 0.422845 0.577208 O\n0.911979 0.920765 0.576212 O\n0.085395 0.077301 0.422695 O\n0.588287 0.578928 0.423786 O\n0.307803 0.562614 0.867171 O\n0.807301 0.062599 0.866793 O\n0.191928 0.937578 0.132891 O\n0.692702 0.437548 0.133076 O\n0.214814 0.596640 0.401733 O\n0.712445 0.097372 0.401027 O\n0.285445 0.903586 0.598409 O\n0.787377 0.402627 0.598904 O\n0.899296 0.515869 0.364497 O\n0.397257 0.014809 0.365051 O\n0.600853 0.983932 0.635428 O\n0.102430 0.485276 0.634929 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Co-Mg-O-P-Sr",
"density": 3.7410712423343515,
"density_atomic": 0.08117505628915683,
"volume": 640.5908708553127,
"volume_molar": 7.41870844973399,
"formula_full": "Sr4 Mg4 Co4 P8 O32",
"formula_reduced": "SrMgCo(PO4)2",
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"energy": -391.01495656,
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"updated_at": "2021-11-28T01:34:42.349000Z",
"spacegroup": 2
},
{
"id": "mp-16245",
"created_at": "2022-09-04T14:45:15.541969Z",
"structure_string": "Ca2 Sb2 Au2\n1.0\n2.349394 -4.069270 0.000000\n2.349394 4.069270 0.000000\n0.000000 0.000000 8.239004\nCa Sb Au\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
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],
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"volume": 157.53500509432584,
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"formula_full": "Ca2 Sb2 Au2",
"formula_reduced": "CaSbAu",
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"updated_at": "2021-11-28T01:36:58.199000Z",
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},
{
"id": "mp-1217920",
"created_at": "2022-09-04T14:45:37.404924Z",
"structure_string": "Ta1 Ti1 C1 N1\n1.0\n5.162573 -1.546585 0.000000\n5.162573 1.546585 0.000000\n4.699252 0.000000 2.638392\nTa Ti C N\n1 1 1 1\ndirect\n0.746941 0.746941 0.746941 Ta\n0.254392 0.254392 0.254392 Ti\n0.997956 0.997956 0.997956 C\n0.500710 0.500710 0.500710 N\n",
"nsites": 4,
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"formula_full": "Ta1 Ti1 C1 N1",
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"spacegroup": 160
},
{
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"structure_string": "Tm2 Al1 Si2\n1.0\n-2.010960 2.892105 4.257313\n2.010960 -2.892105 4.257313\n2.010960 2.892105 -4.257313\nTm Al Si\n2 1 2\ndirect\n0.711175 0.211175 0.500000 Tm\n0.288825 0.788825 0.500000 Tm\n0.000000 0.000000 0.000000 Al\n0.289042 0.500000 0.789042 Si\n0.710958 0.500000 0.210958 Si\n",
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{
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"created_at": "2022-09-04T14:44:53.017082Z",
"structure_string": "Y1 Sc3 N4\n1.0\n-2.324808 2.324808 4.617085\n2.324808 -2.324808 4.617085\n2.324808 2.324808 -4.617085\nY Sc N\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.750000 0.250000 0.500000 Sc\n0.000000 0.500000 0.500000 N\n0.258078 0.258078 0.000000 N\n0.500000 0.000000 0.500000 N\n0.741922 0.741922 0.000000 N\n",
"nsites": 8,
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{
"id": "mp-1245596",
"created_at": "2022-09-04T14:45:23.455250Z",
"structure_string": "Cs1 Zn1 N1\n1.0\n5.673271 0.000000 0.000000\n-2.836635 4.913459 0.000000\n0.000000 0.000000 3.603513\nCs Zn N\n1 1 1\ndirect\n0.000020 0.000041 0.500000 Cs\n0.666699 0.333397 0.000000 Zn\n0.666681 0.333362 0.500000 N\n",
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{
"id": "mp-571197",
"created_at": "2022-09-04T14:44:13.098899Z",
"structure_string": "Cd7 I14\n1.0\n2.167097 -3.753522 0.000000\n2.167097 3.753522 0.000000\n0.000000 0.000000 51.871755\nCd I\n7 14\ndirect\n0.000000 0.000000 0.321403 Cd\n0.000000 0.000000 0.464278 Cd\n0.333333 0.666667 0.607154 Cd\n0.333333 0.666667 0.749982 Cd\n0.000000 0.000000 0.892847 Cd\n0.000000 0.000000 0.178613 Cd\n0.000000 0.000000 0.035712 Cd\n0.333333 0.666667 0.145378 I\n0.000000 0.000000 0.573913 I\n0.333333 0.666667 0.431012 I\n0.666667 0.333333 0.068971 I\n0.666667 0.333333 0.211871 I\n0.666667 0.333333 0.354666 I\n0.333333 0.666667 0.859583 I\n0.666667 0.333333 0.640399 I\n0.333333 0.666667 0.002481 I\n0.666667 0.333333 0.783208 I\n0.666667 0.333333 0.926087 I\n0.666667 0.333333 0.497558 I\n0.000000 0.000000 0.716749 I\n0.333333 0.666667 0.288135 I\n",
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"formula_full": "Cd7 I14",
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{
"id": "mp-1235249",
"created_at": "2022-09-04T14:40:41.332215Z",
"structure_string": "Li1 Si2 Ag8 O8\n1.0\n5.401473 0.000000 0.000000\n0.000000 6.114407 -0.198863\n0.000000 -0.225837 8.690306\nLi Si Ag O\n1 2 8 8\ndirect\n0.270567 0.250000 0.750000 Li\n0.772079 0.250000 0.250000 Si\n0.247774 0.750000 0.750000 Si\n0.270507 0.054094 0.438097 Ag\n0.750979 0.634972 0.013982 Ag\n0.750979 0.865028 0.486018 Ag\n0.717920 0.422529 0.612003 Ag\n0.717920 0.077471 0.887997 Ag\n0.312115 0.563222 0.407661 Ag\n0.270507 0.445906 0.061903 Ag\n0.312115 0.936778 0.092339 Ag\n0.415830 0.528169 0.781401 O\n0.940137 0.275705 0.410238 O\n0.070193 0.809714 0.902731 O\n0.602107 0.475991 0.239223 O\n0.940137 0.224295 0.089762 O\n0.415830 0.971831 0.718599 O\n0.070193 0.690286 0.597269 O\n0.602107 0.024009 0.260777 O\n",
"nsites": 19,
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"elements": [
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"volume": 286.7704522367174,
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"formula_full": "Li1 Si2 Ag8 O8",
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"energy_uncorrected": -93.57967949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.810000Z",
"spacegroup": 3
},
{
"id": "mp-675106",
"created_at": "2022-09-04T14:39:28.216747Z",
"structure_string": "Tm2 Pa2 O8\n1.0\n-2.358903 2.358903 4.932919\n2.358903 -2.358903 4.932919\n2.358903 2.358903 -4.932919\nTm Pa O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tm\n0.750000 0.250000 0.500000 Tm\n0.500000 0.500000 0.000000 Pa\n0.250000 0.750000 0.500000 Pa\n0.375000 0.370507 0.495507 O\n0.120507 0.125000 0.495507 O\n0.875000 0.879493 0.504493 O\n0.875000 0.370507 0.995507 O\n0.629493 0.125000 0.004493 O\n0.629493 0.625000 0.504493 O\n0.120507 0.625000 0.995507 O\n0.375000 0.879493 0.004493 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"Pa",
"O"
],
"chemical_system": "O-Pa-Tm",
"density": 14.034039356257018,
"density_atomic": 0.10929419735753511,
"volume": 109.79539893361667,
"volume_molar": 5.5100278931549465,
"formula_full": "Tm2 Pa2 O8",
"formula_reduced": "TmPaO4",
"formula_anonymous": "ABC4",
"energy": -104.10898938,
"energy_per_atom": -8.675749115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.61298938,
"band_gap": 3.204500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.373000Z",
"spacegroup": 141
}
]
}