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{
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{
"id": "mp-11715",
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"structure_string": "Mg1 Sn1 B2 O6\n1.0\n5.239886 -2.384429 0.000000\n5.239886 2.384429 0.000000\n4.154844 0.000000 3.984869\nMg Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sn\n0.752396 0.752396 0.752396 B\n0.247604 0.247604 0.247604 B\n0.461652 0.749932 0.043215 O\n0.749932 0.043215 0.461652 O\n0.956785 0.538348 0.250068 O\n0.538348 0.250068 0.956785 O\n0.250068 0.956785 0.538348 O\n0.043215 0.461652 0.749932 O\n",
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{
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"formula_full": "Na4 V4 F16",
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"spacegroup": 14
},
{
"id": "mp-1226469",
"created_at": "2022-09-04T14:40:07.559000Z",
"structure_string": "Ce1 Zn1 Ag1 As2\n1.0\n2.165249 -3.750321 0.000000\n2.165249 3.750321 0.000000\n0.000000 0.000000 6.913455\nCe Zn Ag As\n1 1 1 2\ndirect\n0.333333 0.666667 0.991576 Ce\n0.000000 0.000000 0.371980 Zn\n0.666667 0.333333 0.637313 Ag\n0.666667 0.333333 0.243482 As\n0.000000 0.000000 0.755650 As\n",
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"volume": 112.27974676339176,
"volume_molar": 13.523288790125992,
"formula_full": "Ce1 Zn1 Ag1 As2",
"formula_reduced": "CeZnAgAs2",
"formula_anonymous": "ABCD2",
"energy": -22.39113182,
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{
"id": "mp-24345",
"created_at": "2022-09-04T14:40:07.583204Z",
"structure_string": "Zn1 H12 S2 O12\n1.0\n6.540892 0.000000 0.000000\n-0.546678 6.726638 0.000000\n-0.786131 -1.505688 6.813795\nZn H S O\n1 12 2 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.202110 0.066844 0.389568 H\n0.797890 0.933156 0.610432 H\n0.182680 0.831340 0.293294 H\n0.701076 0.847319 0.180510 H\n0.391090 0.182673 0.042598 H\n0.608910 0.817327 0.957402 H\n0.815850 0.323689 0.171074 H\n0.184150 0.676311 0.828926 H\n0.056963 0.402288 0.189710 H\n0.943037 0.597712 0.810290 H\n0.817320 0.168660 0.706706 H\n0.298924 0.152681 0.819490 H\n0.493430 0.546439 0.358356 S\n0.506570 0.453561 0.641644 S\n0.641517 0.729637 0.394027 O\n0.723555 0.417123 0.688020 O\n0.276445 0.582877 0.311980 O\n0.445138 0.629865 0.775978 O\n0.123353 0.959494 0.285633 O\n0.876647 0.040506 0.714367 O\n0.293946 0.093363 0.935952 O\n0.706054 0.906637 0.064048 O\n0.945583 0.299527 0.115311 O\n0.054417 0.700473 0.884689 O\n0.358483 0.270363 0.605973 O\n0.554862 0.370135 0.224022 O\n",
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"chemical_system": "H-O-S-Zn",
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"volume": 299.79480157538853,
"volume_molar": 6.686690719271331,
"formula_full": "Zn1 H12 S2 O12",
"formula_reduced": "ZnH12(SO6)2",
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"updated_at": "2021-11-28T01:34:46.058000Z",
"spacegroup": 2
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{
"id": "mp-1225973",
"created_at": "2022-09-04T14:40:07.589808Z",
"structure_string": "Cs1 Sm2 Ti2 Nb1 O10\n1.0\n2.729846 2.745702 0.000000\n-2.729846 2.745702 0.000000\n0.000000 0.229365 15.609126\nCs Sm Ti Nb O\n1 2 2 1 10\ndirect\n0.500130 0.500130 0.510845 Cs\n0.481870 0.481870 0.843507 Sm\n0.471122 0.471122 0.127786 Sm\n0.013688 0.013688 0.998423 Ti\n0.998727 0.998727 0.717307 Ti\n0.998614 0.998614 0.278715 Nb\n0.500581 0.996561 0.753558 O\n0.996561 0.500581 0.753558 O\n0.506427 0.012443 0.245215 O\n0.012443 0.506427 0.245215 O\n0.022033 0.022033 0.878391 O\n0.031888 0.031888 0.127529 O\n0.002148 0.002148 0.608455 O\n0.996297 0.996297 0.393560 O\n0.531321 0.060152 0.008968 O\n0.060152 0.531321 0.008968 O\n",
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"elements": [
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"formula_full": "Cs1 Sm2 Ti2 Nb1 O10",
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"updated_at": "2021-11-28T01:34:47.199000Z",
"spacegroup": 8
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{
"id": "mp-1041757",
"created_at": "2022-09-04T14:40:07.629131Z",
"structure_string": "Y2 Bi2 W4 O16\n1.0\n5.740522 0.000000 0.000000\n0.000000 5.393351 0.000000\n0.000000 4.175516 10.457681\nY Bi W O\n2 2 4 16\ndirect\n0.729214 0.000000 0.750000 Y\n0.270786 0.000000 0.250000 Y\n0.308392 0.500000 0.750000 Bi\n0.691608 0.500000 0.250000 Bi\n0.174373 0.250874 0.500974 W\n0.174373 0.749126 0.999026 W\n0.825627 0.749126 0.499026 W\n0.825627 0.250874 0.000974 W\n0.400190 0.754113 0.872760 O\n0.400190 0.245887 0.627240 O\n0.599810 0.245887 0.127240 O\n0.599810 0.754113 0.372760 O\n0.927002 0.121130 0.389064 O\n0.927002 0.878870 0.110936 O\n0.072998 0.878870 0.610936 O\n0.072998 0.121130 0.889064 O\n0.612946 0.244690 0.866954 O\n0.612946 0.755310 0.633046 O\n0.387054 0.755310 0.133046 O\n0.387054 0.244690 0.366954 O\n0.907487 0.633071 0.896631 O\n0.092513 0.366929 0.103369 O\n0.907487 0.366929 0.603369 O\n0.092513 0.633071 0.396631 O\n",
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"density": 8.139808629952668,
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"formula_full": "Y2 Bi2 W4 O16",
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"energy": -210.68329148000004,
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{
"id": "mp-1233905",
"created_at": "2022-09-04T14:40:07.656592Z",
"structure_string": "Mg1 V4 Ge4 O16\n1.0\n4.330855 0.017238 -0.297884\n0.027865 4.615321 0.174958\n0.862772 0.414318 12.863276\nMg V Ge O\n1 4 4 16\ndirect\n0.636712 0.951388 0.568060 Mg\n0.145810 0.527785 0.559971 V\n0.500896 0.762907 0.070201 V\n0.493991 0.285264 0.947084 V\n0.031527 0.178128 0.395887 V\n0.002723 0.818941 0.829056 Ge\n0.534871 0.353062 0.731637 Ge\n0.515730 0.714882 0.300419 Ge\n0.998129 0.247911 0.168851 Ge\n0.227799 0.038974 0.281938 O\n0.277858 0.507931 0.405271 O\n0.243547 0.092360 0.061742 O\n0.151768 0.032718 0.538098 O\n0.280283 0.567519 0.180817 O\n0.268649 0.136824 0.829526 O\n0.215122 0.626765 0.715927 O\n0.252515 0.617396 0.945114 O\n0.756815 0.437301 0.061587 O\n0.787850 0.395406 0.286374 O\n0.729913 0.912457 0.180663 O\n0.744090 0.491881 0.836651 O\n0.711252 0.898958 0.410060 O\n0.752126 0.964924 0.945274 O\n0.638707 0.478410 0.592815 O\n0.757568 0.015465 0.718087 O\n",
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"formula_full": "Mg1 V4 Ge4 O16",
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{
"id": "mp-1187444",
"created_at": "2022-09-04T14:40:07.662750Z",
"structure_string": "Ti2 Ru1 Rh1\n1.0\n0.000000 3.098217 3.098217\n3.098217 0.000000 3.098217\n3.098217 3.098217 0.000000\nTi Ru Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Rh\n",
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{
"id": "mp-1041676",
"created_at": "2022-09-04T14:40:07.690659Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n6.464637 -3.243631 0.000000\n6.464637 3.243631 0.000000\n4.837145 0.000000 5.377239\nZn Sn O\n2 4 8\ndirect\n0.087534 0.087534 0.087534 Zn\n0.912466 0.912466 0.912466 Zn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.723822 0.723822 0.723822 O\n0.762273 0.285838 0.762273 O\n0.285838 0.762273 0.762273 O\n0.237727 0.237727 0.714162 O\n0.714162 0.237727 0.237727 O\n0.237727 0.714162 0.237727 O\n0.762273 0.762273 0.285838 O\n0.276178 0.276178 0.276178 O\n",
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"formula_full": "Zn2 Sn4 O8",
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{
"id": "mp-554800",
"created_at": "2022-09-04T14:40:07.731372Z",
"structure_string": "La1 Mn7 O12\n1.0\n-3.795724 3.795724 3.795724\n3.795724 -3.795724 3.795724\n3.795724 3.795724 -3.795724\nLa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.516509 0.691923 0.824586 O\n0.308077 0.824586 0.132664 O\n0.175414 0.867336 0.691923 O\n0.867336 0.691923 0.175414 O\n0.308077 0.175414 0.483491 O\n0.824586 0.132664 0.308077 O\n0.824586 0.516509 0.691923 O\n0.691923 0.824586 0.516509 O\n0.691923 0.175414 0.867336 O\n0.483491 0.308077 0.175414 O\n0.175414 0.483491 0.308077 O\n0.132664 0.308077 0.824586 O\n",
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{
"id": "mp-1098708",
"created_at": "2022-09-04T14:40:07.562013Z",
"structure_string": "Ce8 Se16\n1.0\n7.426374 0.000000 0.000000\n0.000000 7.971824 0.000000\n0.000000 0.000000 13.564154\nCe Se\n8 16\ndirect\n0.368228 0.890871 0.629343 Ce\n0.631772 0.609129 0.129343 Ce\n0.131772 0.390871 0.370657 Ce\n0.868228 0.109129 0.870657 Ce\n0.631772 0.109129 0.370657 Ce\n0.368228 0.390871 0.870657 Ce\n0.868228 0.609129 0.629343 Ce\n0.131772 0.890871 0.129343 Ce\n0.681739 0.847227 0.510325 Se\n0.318261 0.652773 0.010325 Se\n0.818261 0.347227 0.489675 Se\n0.181739 0.152773 0.989675 Se\n0.318261 0.152773 0.489675 Se\n0.681739 0.347227 0.989675 Se\n0.181739 0.652773 0.510325 Se\n0.818261 0.847227 0.010325 Se\n0.030251 0.884849 0.729000 Se\n0.969749 0.615151 0.229000 Se\n0.469749 0.384849 0.271000 Se\n0.530251 0.115151 0.771000 Se\n0.969749 0.115151 0.271000 Se\n0.030251 0.384849 0.771000 Se\n0.530251 0.615151 0.729000 Se\n0.469749 0.884849 0.229000 Se\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 4.930382119776607,
"density_atomic": 0.029887116123028065,
"volume": 803.0216064074501,
"volume_molar": 20.149621446279088,
"formula_full": "Ce8 Se16",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -146.80308441,
"energy_per_atom": -6.11679518375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.25108441,
"band_gap": 0.6267999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.614000Z",
"spacegroup": 61
},
{
"id": "mp-11733",
"created_at": "2022-09-04T14:40:08.302467Z",
"structure_string": "Lu3 In1 N1\n1.0\n4.684340 0.000000 0.000000\n0.000000 4.684340 0.000000\n0.000000 0.000000 4.684340\nLu In N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"In",
"N"
],
"chemical_system": "In-Lu-N",
"density": 10.560863451591402,
"density_atomic": 0.04864349548641068,
"volume": 102.7886657815705,
"volume_molar": 12.380156277384259,
"formula_full": "Lu3 In1 N1",
"formula_reduced": "Lu3InN",
"formula_anonymous": "ABC3",
"energy": -30.10132722,
"energy_per_atom": -6.0202654440000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.74032722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.172000Z",
"spacegroup": 221
}
]
}