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{
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{
"id": "mp-2058",
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"structure_string": "Ni12 B4\n1.0\n4.384397 0.000000 0.000000\n0.000000 5.177221 0.000000\n0.000000 0.000000 6.620459\nNi B\n12 4\ndirect\n0.655842 0.819982 0.937184 Ni\n0.155842 0.680018 0.062816 Ni\n0.844158 0.319982 0.562816 Ni\n0.344158 0.180018 0.437184 Ni\n0.866729 0.027955 0.250000 Ni\n0.366729 0.472045 0.750000 Ni\n0.633271 0.527955 0.250000 Ni\n0.133271 0.972045 0.750000 Ni\n0.655842 0.819982 0.562816 Ni\n0.155842 0.680018 0.437184 Ni\n0.844158 0.319982 0.937184 Ni\n0.344158 0.180018 0.062816 Ni\n0.560706 0.118324 0.750000 B\n0.060706 0.381676 0.250000 B\n0.939294 0.618324 0.750000 B\n0.439294 0.881676 0.250000 B\n",
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{
"id": "mp-10960",
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"structure_string": "Tb2 Ti2 S2 O5\n1.0\n-1.902504 1.902504 11.526273\n1.902504 -1.902504 11.526273\n1.902504 1.902504 -11.526273\nTb Ti S O\n2 2 2 5\ndirect\n0.833346 0.833346 0.000000 Tb\n0.166654 0.166654 0.000000 Tb\n0.421270 0.421270 0.000000 Ti\n0.578730 0.578730 0.000000 Ti\n0.294945 0.294945 0.000000 S\n0.705055 0.705055 0.000000 S\n0.900583 0.400583 0.500000 O\n0.400583 0.900583 0.500000 O\n0.099417 0.599417 0.500000 O\n0.599417 0.099417 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"updated_at": "2021-11-28T01:37:15.458000Z",
"spacegroup": 139
},
{
"id": "mp-1228966",
"created_at": "2022-09-04T14:46:01.956014Z",
"structure_string": "As2 C6 N6 Cl6 F14\n1.0\n5.377934 6.198822 0.000000\n-5.377934 6.198822 0.000000\n0.000000 1.453202 8.081799\nAs C N Cl F\n2 6 6 6 14\ndirect\n0.499008 0.999320 0.248847 As\n0.000680 0.500992 0.751153 As\n0.258482 0.618283 0.123398 C\n0.381717 0.741518 0.876602 C\n0.121903 0.878097 0.000000 C\n0.747517 0.368721 0.379455 C\n0.631279 0.252483 0.620545 C\n0.868570 0.131430 0.500000 C\n0.252049 0.869449 0.878654 N\n0.130551 0.747951 0.121346 N\n0.379017 0.620983 0.000000 N\n0.749745 0.123454 0.628131 N\n0.876546 0.250255 0.371869 N\n0.621068 0.378932 0.500000 N\n0.252301 0.469951 0.278487 Cl\n0.530049 0.747699 0.721513 Cl\n0.970774 0.029226 0.000000 Cl\n0.741455 0.523637 0.218156 Cl\n0.476363 0.258545 0.781844 Cl\n0.027670 0.972330 0.500000 Cl\n0.672971 0.912803 0.352064 F\n0.601360 0.172479 0.163362 F\n0.412728 0.102728 0.422322 F\n0.175962 0.604905 0.668903 F\n0.918763 0.677995 0.855449 F\n0.104193 0.417354 0.927192 F\n0.322005 0.081237 0.144551 F\n0.395095 0.824038 0.331097 F\n0.582646 0.895808 0.072808 F\n0.827521 0.398640 0.836638 F\n0.087197 0.327029 0.647936 F\n0.897272 0.587272 0.577678 F\n0.250256 0.996612 0.754800 F\n0.003388 0.749744 0.245200 F\n",
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"density": 2.4180131763437616,
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"volume": 538.843532401394,
"volume_molar": 9.544092940402399,
"formula_full": "As2 C6 N6 Cl6 F14",
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"spacegroup": 5
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{
"id": "mp-1228998",
"created_at": "2022-09-04T14:46:01.836340Z",
"structure_string": "Al2 Ga1 P3 O12\n1.0\n2.498464 4.350995 0.000000\n-2.498464 4.350995 0.000000\n0.000000 0.029654 11.131611\nAl Ga P O\n2 1 3 12\ndirect\n0.464201 0.000066 0.165064 Al\n0.999934 0.535799 0.834936 Al\n0.533402 0.466598 0.500000 Ga\n0.533921 0.466079 0.000000 P\n0.465183 0.999584 0.669222 P\n0.000416 0.534817 0.330778 P\n0.591178 0.103412 0.563398 O\n0.120984 0.294824 0.228391 O\n0.294007 0.581533 0.898034 O\n0.896588 0.408822 0.436602 O\n0.705176 0.879016 0.771609 O\n0.418467 0.705993 0.101966 O\n0.584123 0.157746 0.050073 O\n0.156793 0.265136 0.717492 O\n0.255480 0.597004 0.375104 O\n0.842254 0.415877 0.949927 O\n0.734864 0.843207 0.282508 O\n0.402996 0.744520 0.624896 O\n",
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"elements": [
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"chemical_system": "Al-Ga-O-P",
"density": 2.8034830580636507,
"density_atomic": 0.07437428571145542,
"volume": 242.01913104528234,
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"formula_full": "Al2 Ga1 P3 O12",
"formula_reduced": "Al2Ga(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -138.92732159,
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{
"id": "mp-1288751",
"created_at": "2022-09-04T14:46:02.258537Z",
"structure_string": "Sr2 La2 V2 Fe2 O12\n1.0\n-3.959352 0.023604 -3.913823\n0.026161 -3.903628 -3.917434\n-3.963932 -7.828875 3.966219\nSr La V Fe O\n2 2 2 2 12\ndirect\n0.378093 0.252265 0.124080 Sr\n0.875708 0.244761 0.628754 Sr\n0.125197 0.754724 0.369172 La\n0.621882 0.763405 0.872658 La\n0.754130 0.496770 0.252429 V\n0.246957 0.504561 0.749028 V\n0.499625 0.002619 0.498181 Fe\n0.000227 0.000996 0.001198 Fe\n0.673499 0.188823 0.361565 O\n0.167015 0.212966 0.861359 O\n0.653674 0.675633 0.399986 O\n0.152000 0.699686 0.900237 O\n0.143471 0.216734 0.353826 O\n0.639475 0.227790 0.856815 O\n0.851464 0.790574 0.144110 O\n0.342972 0.777166 0.640595 O\n0.838059 0.336551 0.092264 O\n0.335371 0.322157 0.588811 O\n0.354551 0.770511 0.150629 O\n0.846634 0.761310 0.654304 O\n",
"nsites": 20,
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"elements": [
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"density": 5.832356684336373,
"density_atomic": 0.08181362251972488,
"volume": 244.4580668112831,
"volume_molar": 7.360804441275157,
"formula_full": "Sr2 La2 V2 Fe2 O12",
"formula_reduced": "SrLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -164.5181526,
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{
"id": "mp-757936",
"created_at": "2022-09-04T14:46:02.511263Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n5.056006 0.000000 0.000000\n0.000000 10.077404 0.000000\n0.000000 0.000000 13.616311\nLi Co P O\n8 8 8 32\ndirect\n0.927859 0.031037 0.498972 Li\n0.553341 0.220322 0.248735 Li\n0.553341 0.279678 0.748735 Li\n0.927859 0.468963 0.998972 Li\n0.072141 0.531037 0.498972 Li\n0.446659 0.720322 0.248735 Li\n0.446659 0.779678 0.748735 Li\n0.072141 0.968963 0.998972 Li\n0.060502 0.036170 0.248333 Co\n0.555495 0.216876 0.998730 Co\n0.555495 0.283124 0.498730 Co\n0.060502 0.463830 0.748333 Co\n0.939498 0.536170 0.248333 Co\n0.444505 0.716876 0.998730 Co\n0.444505 0.783124 0.498730 Co\n0.939498 0.963830 0.748333 Co\n0.434922 0.030614 0.623698 P\n0.052953 0.215357 0.872344 P\n0.052953 0.284643 0.372344 P\n0.434922 0.469386 0.123698 P\n0.565078 0.530614 0.623698 P\n0.947047 0.715357 0.872344 P\n0.947047 0.784643 0.372344 P\n0.565078 0.969386 0.123698 P\n0.867074 0.998769 0.123809 O\n0.557687 0.968235 0.529539 O\n0.444218 0.033165 0.217484 O\n0.997034 0.063851 0.871369 O\n0.492095 0.181839 0.622707 O\n0.922105 0.225319 0.466125 O\n0.936368 0.279373 0.778025 O\n0.354800 0.245182 0.874529 O\n0.354800 0.254818 0.374529 O\n0.936368 0.220627 0.278025 O\n0.922105 0.274681 0.966125 O\n0.492095 0.318161 0.122707 O\n0.997034 0.436149 0.371369 O\n0.444218 0.466835 0.717484 O\n0.557687 0.531765 0.029539 O\n0.867074 0.501231 0.623809 O\n0.132926 0.498769 0.123809 O\n0.442313 0.468235 0.529539 O\n0.555782 0.533165 0.217484 O\n0.002966 0.563851 0.871369 O\n0.507905 0.681839 0.622707 O\n0.077895 0.725319 0.466125 O\n0.063632 0.779373 0.778025 O\n0.645200 0.745182 0.874529 O\n0.645200 0.754818 0.374529 O\n0.063632 0.720627 0.278025 O\n0.077895 0.774681 0.966125 O\n0.507905 0.818161 0.122707 O\n0.002966 0.936149 0.371369 O\n0.555782 0.966835 0.717484 O\n0.442313 0.031765 0.029539 O\n0.132926 0.001231 0.623809 O\n",
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"formula_full": "Li8 Co8 P8 O32",
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{
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"created_at": "2022-09-04T14:46:02.530463Z",
"structure_string": "Tl4 Sb4 Se8\n1.0\n4.152431 0.000000 0.000000\n0.000000 9.254055 0.000000\n0.000000 4.255861 12.310355\nTl Sb Se\n4 4 8\ndirect\n0.750000 0.316141 0.138175 Tl\n0.250000 0.683859 0.861825 Tl\n0.750000 0.942917 0.359186 Tl\n0.250000 0.057083 0.640814 Tl\n0.750000 0.816254 0.108019 Sb\n0.250000 0.183746 0.891981 Sb\n0.750000 0.419303 0.391626 Sb\n0.250000 0.580697 0.608374 Sb\n0.750000 0.940375 0.895665 Se\n0.250000 0.059625 0.104335 Se\n0.750000 0.348043 0.603746 Se\n0.250000 0.651957 0.396254 Se\n0.750000 0.389990 0.882532 Se\n0.250000 0.610010 0.117468 Se\n0.750000 0.789422 0.607746 Se\n0.250000 0.210578 0.392254 Se\n",
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"formula_full": "Tl4 Sb4 Se8",
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{
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"created_at": "2022-09-04T14:46:02.642552Z",
"structure_string": "Sm3 Mg3 Tl3\n1.0\n3.839316 -6.649891 0.000000\n3.839316 6.649891 0.000000\n0.000000 0.000000 4.738534\nSm Mg Tl\n3 3 3\ndirect\n0.428823 0.428823 0.000000 Sm\n0.571177 0.000000 0.000000 Sm\n0.000000 0.571177 0.000000 Sm\n0.000000 0.242741 0.500000 Mg\n0.757259 0.757259 0.500000 Mg\n0.242741 0.000000 0.500000 Mg\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.333333 0.666667 0.500000 Tl\n",
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"volume": 241.9593350414854,
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"formula_full": "Sm3 Mg3 Tl3",
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{
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"structure_string": "Ca2 Hf1 Zr1 O6\n1.0\n0.000000 -4.132881 -4.132881\n4.132881 0.000000 -4.132881\n4.132881 -4.132881 -0.000000\nCa Hf Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751755 0.248245 0.248245 O\n0.248245 0.751755 0.751755 O\n0.751755 0.248245 0.751755 O\n0.248245 0.751755 0.248245 O\n0.751755 0.751755 0.248245 O\n0.248245 0.248245 0.751755 O\n",
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{
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],
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"formula_full": "Cu12 As4 S13",
"formula_reduced": "Cu12As4S13",
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},
{
"id": "mp-775022",
"created_at": "2022-09-04T14:46:04.235727Z",
"structure_string": "Li2 Fe2 O2 F2\n1.0\n0.004613 -0.045615 -4.164009\n0.009974 -4.294444 -0.044741\n-4.515634 -0.008389 -0.006682\nLi Fe O F\n2 2 2 2\ndirect\n0.757562 0.257478 0.750205 Li\n0.257562 0.757478 0.750185 Li\n0.757673 0.757579 0.246436 Fe\n0.257671 0.257577 0.246430 Fe\n0.757698 0.257574 0.243065 O\n0.257695 0.757573 0.243089 O\n0.757618 0.757597 0.745004 F\n0.257619 0.257597 0.745009 F\n",
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"formula_full": "Li2 Fe2 O2 F2",
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},
{
"id": "mp-1195620",
"created_at": "2022-09-04T14:46:01.950848Z",
"structure_string": "Li4 H8 Cl4 O20\n1.0\n2.678316 7.329721 0.000000\n-2.678316 7.329721 0.000000\n0.000000 3.839397 9.788785\nLi H Cl O\n4 8 4 20\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.434355 0.565645 0.750000 Li\n0.565645 0.434355 0.250000 Li\n0.357490 0.444704 0.014176 H\n0.555296 0.642510 0.485824 H\n0.642510 0.555296 0.985824 H\n0.444704 0.357490 0.514176 H\n0.506986 0.209890 0.936778 H\n0.790110 0.493014 0.563222 H\n0.493014 0.790110 0.063222 H\n0.209890 0.506986 0.436778 H\n0.831232 0.911989 0.706152 Cl\n0.088011 0.168768 0.793848 Cl\n0.168768 0.088011 0.293848 Cl\n0.911989 0.831232 0.206152 Cl\n0.755385 0.834631 0.649349 O\n0.165369 0.244615 0.850651 O\n0.244615 0.165369 0.350651 O\n0.834631 0.755385 0.149349 O\n0.663422 0.197717 0.662305 O\n0.802283 0.336578 0.837695 O\n0.336578 0.802283 0.337695 O\n0.197717 0.663422 0.162305 O\n0.790724 0.865331 0.855875 O\n0.134669 0.209276 0.644125 O\n0.209276 0.134669 0.144125 O\n0.865331 0.790724 0.355875 O\n0.112230 0.755120 0.658726 O\n0.244880 0.887770 0.841274 O\n0.887770 0.244880 0.341274 O\n0.755120 0.112230 0.158726 O\n0.352602 0.405298 0.937244 O\n0.594702 0.647398 0.562756 O\n0.647398 0.594702 0.062756 O\n0.405298 0.352602 0.437244 O\n",
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"elements": [
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],
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"volume": 384.3333267232464,
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"formula_full": "Li4 H8 Cl4 O20",
"formula_reduced": "LiH2ClO5",
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}
]
}