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{
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{
"id": "mp-757201",
"created_at": "2022-09-04T14:45:16.398810Z",
"structure_string": "Li4 Fe3 O8\n1.0\n5.108603 -2.782416 0.000000\n5.108603 2.782416 0.000000\n3.593152 0.000000 4.574814\nLi Fe O\n4 3 8\ndirect\n0.999099 0.999099 0.999099 Li\n0.499132 0.001962 0.001962 Li\n0.001962 0.499132 0.001962 Li\n0.001962 0.001962 0.499132 Li\n0.987894 0.507060 0.507060 Fe\n0.507060 0.987894 0.507060 Fe\n0.507060 0.507060 0.987894 Fe\n0.747212 0.747212 0.747212 O\n0.722424 0.242360 0.242360 O\n0.242360 0.722424 0.242360 O\n0.262231 0.262231 0.262231 O\n0.242360 0.242360 0.722424 O\n0.272244 0.752977 0.752977 O\n0.752977 0.272244 0.752977 O\n0.752977 0.752977 0.272244 O\n",
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{
"id": "mp-1105059",
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"structure_string": "Mn1 Mo6 Se8\n1.0\n4.635252 -4.828914 0.000000\n4.635252 4.828914 0.000000\n-0.395415 0.000000 6.681887\nMn Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.225163 0.547957 0.417891 Mo\n0.774837 0.452043 0.582109 Mo\n0.417891 0.225163 0.547957 Mo\n0.582109 0.774837 0.452043 Mo\n0.547957 0.417891 0.225163 Mo\n0.452043 0.582109 0.774837 Mo\n0.127939 0.366520 0.748518 Se\n0.872061 0.633480 0.251482 Se\n0.214008 0.214008 0.214008 Se\n0.785992 0.785992 0.785992 Se\n0.366520 0.748518 0.127939 Se\n0.633480 0.251482 0.872061 Se\n0.748518 0.127939 0.366520 Se\n0.251482 0.872061 0.633480 Se\n",
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"volume": 299.12447089412694,
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"formula_full": "Mn1 Mo6 Se8",
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"updated_at": "2021-11-28T01:36:58.655000Z",
"spacegroup": 148
},
{
"id": "mp-1213719",
"created_at": "2022-09-04T14:45:11.440829Z",
"structure_string": "Cs8 O12\n1.0\n-4.942820 4.942820 4.942820\n4.942820 -4.942820 4.942820\n4.942820 4.942820 -4.942820\nCs O\n8 12\ndirect\n0.398240 0.398240 0.398240 Cs\n0.101760 0.500000 0.000000 Cs\n0.000000 0.101760 0.500000 Cs\n0.898240 0.898240 0.898240 Cs\n0.500000 0.000000 0.101760 Cs\n0.601760 0.500000 0.000000 Cs\n0.500000 0.000000 0.601760 Cs\n0.000000 0.601760 0.500000 Cs\n0.195746 0.945746 0.250000 O\n0.304254 0.554254 0.750000 O\n0.945746 0.250000 0.195746 O\n0.695746 0.750000 0.445746 O\n0.554254 0.750000 0.304254 O\n0.804254 0.250000 0.054254 O\n0.250000 0.195746 0.945746 O\n0.445746 0.695746 0.750000 O\n0.750000 0.304254 0.554254 O\n0.054254 0.804254 0.250000 O\n0.750000 0.445746 0.695746 O\n0.250000 0.054254 0.804254 O\n",
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"elements": [
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"volume": 483.0414253319752,
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"formula_full": "Cs8 O12",
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"formula_anonymous": "A2B3",
"energy": -87.10388201,
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"updated_at": "2021-11-28T01:36:55.842000Z",
"spacegroup": 220
},
{
"id": "mp-1112895",
"created_at": "2022-09-04T14:45:11.476046Z",
"structure_string": "Cs2 Y1 Hg1 I6\n1.0\n0.000000 6.272901 6.272901\n6.272901 0.000000 6.272901\n6.272901 6.272901 0.000000\nCs Y Hg I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.758223 0.241777 0.241777 I\n0.241777 0.241777 0.758223 I\n0.241777 0.758223 0.758223 I\n0.241777 0.758223 0.241777 I\n0.758223 0.241777 0.758223 I\n0.758223 0.758223 0.241777 I\n",
"nsites": 10,
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"elements": [
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"Y",
"Hg",
"I"
],
"chemical_system": "Cs-Hg-I-Y",
"density": 4.429061498617748,
"density_atomic": 0.020256513784801047,
"volume": 493.66836298866207,
"volume_molar": 29.729403706764973,
"formula_full": "Cs2 Y1 Hg1 I6",
"formula_reduced": "Cs2YHgI6",
"formula_anonymous": "ABC2D6",
"energy": -31.78115123000001,
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"updated_at": "2021-11-28T01:36:52.471000Z",
"spacegroup": 225
},
{
"id": "mp-30895",
"created_at": "2022-09-04T14:45:16.403206Z",
"structure_string": "Ba12 Mn10 O32\n1.0\n2.900756 -6.649284 0.000000\n2.900756 6.649284 0.000000\n0.000000 0.000000 20.620658\nBa Mn O\n12 10 32\ndirect\n0.355738 0.644262 0.977544 Ba\n0.644262 0.355738 0.022456 Ba\n0.144262 0.855738 0.477544 Ba\n0.855738 0.144262 0.522456 Ba\n0.087209 0.912791 0.678624 Ba\n0.912791 0.087209 0.321376 Ba\n0.412791 0.587209 0.178624 Ba\n0.587209 0.412791 0.821376 Ba\n0.379273 0.620727 0.664180 Ba\n0.620727 0.379273 0.335820 Ba\n0.120727 0.879273 0.164180 Ba\n0.879273 0.120727 0.835820 Ba\n0.122879 0.877121 0.906429 Mn\n0.877121 0.122879 0.093571 Mn\n0.377121 0.622879 0.406429 Mn\n0.622879 0.377121 0.593571 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.249552 0.750448 0.810923 Mn\n0.750448 0.249552 0.189077 Mn\n0.250448 0.749552 0.310923 Mn\n0.749552 0.250448 0.689077 Mn\n0.489464 0.943587 0.383926 O\n0.943587 0.489464 0.616074 O\n0.010536 0.556413 0.883926 O\n0.556413 0.010536 0.116074 O\n0.510536 0.056413 0.616074 O\n0.056413 0.510536 0.383926 O\n0.989464 0.443587 0.116074 O\n0.443587 0.989464 0.883926 O\n0.758207 0.795585 0.068832 O\n0.795585 0.758207 0.931168 O\n0.741793 0.704415 0.568832 O\n0.704415 0.741793 0.431168 O\n0.241793 0.204415 0.931168 O\n0.204415 0.241793 0.068832 O\n0.258207 0.295585 0.431168 O\n0.295585 0.258207 0.568832 O\n0.146716 0.853284 0.000289 O\n0.853284 0.146716 0.999711 O\n0.353284 0.646716 0.500289 O\n0.646716 0.353284 0.499711 O\n0.089576 0.910424 0.816332 O\n0.910424 0.089576 0.183668 O\n0.488272 0.011728 0.750000 O\n0.011728 0.488272 0.250000 O\n0.511728 0.988272 0.250000 O\n0.988272 0.511728 0.750000 O\n0.887650 0.112350 0.686471 O\n0.112350 0.887650 0.313529 O\n0.612350 0.387650 0.186471 O\n0.387650 0.612350 0.813529 O\n0.589576 0.410424 0.683668 O\n0.410424 0.589576 0.316332 O\n",
"nsites": 54,
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"elements": [
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"Mn",
"O"
],
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"density": 5.655685263075578,
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"volume": 795.4604598597565,
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"formula_full": "Ba12 Mn10 O32",
"formula_reduced": "Ba6Mn5O16",
"formula_anonymous": "A5B6C16",
"energy": -409.23053968,
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"spacegroup": 64
},
{
"id": "mp-1006368",
"created_at": "2022-09-04T14:45:15.286532Z",
"structure_string": "Ce8 Sn4 Se16\n1.0\n4.299765 0.000000 0.000000\n0.000000 12.274050 0.000000\n0.000000 0.000000 15.316921\nCe Sn Se\n8 4 16\ndirect\n0.250000 0.603858 0.096037 Ce\n0.750000 0.896142 0.596037 Ce\n0.250000 0.062126 0.897108 Ce\n0.750000 0.437874 0.397108 Ce\n0.250000 0.562126 0.602892 Ce\n0.750000 0.937874 0.102892 Ce\n0.750000 0.396142 0.903963 Ce\n0.250000 0.103858 0.403963 Ce\n0.750000 0.263526 0.661872 Sn\n0.250000 0.236474 0.161872 Sn\n0.750000 0.763526 0.838128 Sn\n0.250000 0.736474 0.338128 Sn\n0.750000 0.942895 0.409623 Se\n0.250000 0.557105 0.909623 Se\n0.750000 0.442895 0.090377 Se\n0.250000 0.057105 0.590377 Se\n0.750000 0.482278 0.712021 Se\n0.250000 0.017722 0.212021 Se\n0.750000 0.982278 0.787979 Se\n0.250000 0.517722 0.287979 Se\n0.750000 0.658195 0.488460 Se\n0.250000 0.841805 0.988460 Se\n0.750000 0.158195 0.011540 Se\n0.250000 0.341805 0.511540 Se\n0.750000 0.733941 0.196208 Se\n0.250000 0.766059 0.696208 Se\n0.750000 0.233941 0.303792 Se\n0.250000 0.266059 0.803792 Se\n",
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"elements": [
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],
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"volume": 808.3586329064781,
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"formula_full": "Ce8 Sn4 Se16",
"formula_reduced": "Ce2SnSe4",
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{
"id": "mp-1219129",
"created_at": "2022-09-04T14:45:11.588085Z",
"structure_string": "Sm1 Er1 Fe17 C2\n1.0\n-4.312154 2.463089 4.154938\n-0.022979 -4.965979 4.154938\n4.338247 2.504688 4.156868\nSm Er Fe C\n1 1 17 2\ndirect\n0.345375 0.345375 0.332965 Sm\n0.656646 0.656646 0.668651 Er\n0.904292 0.904292 0.903414 Fe\n0.094485 0.094485 0.095199 Fe\n0.715394 0.999323 0.284990 Fe\n0.999121 0.285685 0.715531 Fe\n0.292252 0.708788 0.998402 Fe\n0.999323 0.715394 0.284990 Fe\n0.708788 0.292252 0.998402 Fe\n0.285685 0.999121 0.715531 Fe\n0.345721 0.851245 0.342517 Fe\n0.851245 0.345721 0.342517 Fe\n0.344302 0.344302 0.848984 Fe\n0.655678 0.146700 0.658177 Fe\n0.146700 0.655678 0.658177 Fe\n0.657343 0.657343 0.147746 Fe\n0.999815 0.500467 0.999367 Fe\n0.500467 0.999815 0.999367 Fe\n0.000315 0.000315 0.500254 Fe\n0.502597 0.994456 0.502409 C\n0.994456 0.502597 0.502409 C\n",
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"volume": 267.79745412690187,
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"formula_full": "Sm1 Er1 Fe17 C2",
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"spacegroup": 8
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{
"id": "mp-26489",
"created_at": "2022-09-04T14:45:15.221766Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n2.658099 4.061346 0.000000\n-2.658099 4.061346 0.000000\n0.000000 0.142197 18.741865\nLi Cr P O\n6 4 6 24\ndirect\n0.000085 0.000085 0.333021 Li\n0.999915 0.999915 0.666979 Li\n0.675267 0.675267 0.589297 Li\n0.673139 0.673139 0.254608 Li\n0.326861 0.326861 0.745392 Li\n0.324733 0.324733 0.410703 Li\n0.997546 0.997546 0.164498 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.002454 0.002454 0.835502 Cr\n0.344963 0.344963 0.243624 P\n0.350339 0.350339 0.579243 P\n0.649661 0.649661 0.420757 P\n0.652251 0.652251 0.082584 P\n0.347749 0.347749 0.917416 P\n0.655037 0.655037 0.756376 P\n0.251623 0.251623 0.313710 O\n0.765771 0.295855 0.423573 O\n0.706368 0.222140 0.918644 O\n0.777860 0.293632 0.081356 O\n0.222140 0.706368 0.918644 O\n0.293632 0.777860 0.081356 O\n0.295855 0.765771 0.423573 O\n0.234229 0.704146 0.576427 O\n0.230061 0.700127 0.239572 O\n0.299873 0.769939 0.760428 O\n0.231292 0.231292 0.178841 O\n0.769939 0.299873 0.760428 O\n0.240809 0.240809 0.511897 O\n0.249247 0.249247 0.847696 O\n0.237222 0.237222 0.983003 O\n0.249962 0.249962 0.647318 O\n0.750038 0.750038 0.352682 O\n0.748377 0.748377 0.686290 O\n0.750753 0.750753 0.152304 O\n0.762778 0.762778 0.016997 O\n0.759191 0.759191 0.488103 O\n0.768708 0.768708 0.821159 O\n0.700127 0.230061 0.239572 O\n0.704146 0.234229 0.576427 O\n",
"nsites": 40,
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"P",
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],
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"volume": 404.6540981670349,
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"formula_full": "Li6 Cr4 P6 O24",
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"spacegroup": 12
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{
"id": "mp-19025",
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"structure_string": "La1 Mn1 O3\n1.0\n3.944370 0.000000 0.000000\n0.000000 3.944370 0.000000\n0.000000 0.000000 3.944370\nLa Mn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "La1 Mn1 O3",
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{
"id": "mp-1209164",
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"structure_string": "Sm4 Cr8 O8\n1.0\n-4.226965 4.226965 -5.230344\n4.226965 -4.226965 -5.230344\n-4.226965 -4.226965 5.230344\nSm Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Sm\n0.875000 0.625000 0.750000 Sm\n0.375000 0.125000 0.250000 Sm\n0.875000 0.125000 0.750000 Sm\n0.508629 0.216847 0.708218 Cr\n0.508629 0.800411 0.291782 Cr\n0.550411 0.758629 0.791782 Cr\n0.241371 0.449589 0.208218 Cr\n0.241371 0.033153 0.791782 Cr\n0.966847 0.758629 0.208218 Cr\n0.199589 0.491371 0.708218 Cr\n0.783153 0.491371 0.291782 Cr\n0.672003 0.504428 0.832425 O\n0.672003 0.839578 0.167575 O\n0.589578 0.922003 0.667575 O\n0.077997 0.410422 0.332425 O\n0.077997 0.745572 0.667575 O\n0.254428 0.922003 0.332425 O\n0.160422 0.327997 0.832425 O\n0.495572 0.327997 0.167575 O\n",
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-Sm",
"density": 5.088153967288729,
"density_atomic": 0.05350353134816054,
"volume": 373.807101999588,
"volume_molar": 11.255594926645983,
"formula_full": "Sm4 Cr8 O8",
"formula_reduced": "SmCr2O2",
"formula_anonymous": "AB2C2",
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"formation_energy": null,
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"energy_uncorrected": -134.61436003,
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"updated_at": "2021-11-28T01:36:54.693000Z",
"spacegroup": 141
},
{
"id": "mp-1275497",
"created_at": "2022-09-04T14:45:15.224656Z",
"structure_string": "Li2 Co6 Ni2 O16\n1.0\n2.859063 -4.950858 0.003058\n5.686529 -0.018300 -0.004092\n-0.018314 3.283540 10.026527\nLi Co Ni O\n2 6 2 16\ndirect\n0.515452 0.245437 0.250304 Li\n0.484854 0.754438 0.749687 Li\n0.499868 0.000243 0.500016 Co\n0.499783 0.500242 0.500016 Co\n0.000093 0.499861 0.999969 Co\n0.500213 0.499674 0.000002 Co\n0.500303 0.999737 0.999994 Co\n0.999855 0.000164 0.500031 Co\n0.999963 0.999702 0.999942 Ni\n0.999573 0.500571 0.499947 Ni\n0.730355 0.634612 0.095082 O\n0.730842 0.134035 0.595208 O\n0.268839 0.866444 0.404837 O\n0.269988 0.364886 0.904898 O\n0.234488 0.139413 0.095063 O\n0.248564 0.644626 0.599810 O\n0.706546 0.146484 0.101577 O\n0.721490 0.639625 0.594985 O\n0.233447 0.627038 0.094687 O\n0.236586 0.123250 0.595823 O\n0.763064 0.877319 0.404226 O\n0.766925 0.372431 0.905298 O\n0.278223 0.360811 0.405061 O\n0.293704 0.853085 0.898388 O\n0.751169 0.355860 0.400209 O\n0.765814 0.860012 0.904939 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.3648293128559565,
"density_atomic": 0.09224786508606043,
"volume": 281.8493411825187,
"volume_molar": 6.528216945055356,
"formula_full": "Li2 Co6 Ni2 O16",
"formula_reduced": "LiCo3NiO8",
"formula_anonymous": "ABC3D8",
"energy": -169.16552137999997,
"energy_per_atom": -6.506366206923076,
"energy_above_hull": null,
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"energy_uncorrected": -143.26352138,
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"updated_at": "2021-11-28T01:36:55.343000Z",
"spacegroup": 15
},
{
"id": "mp-1097427",
"created_at": "2022-09-04T14:45:15.234856Z",
"structure_string": "Al1 Fe1 Tc2\n1.0\n-4.711575 5.778193 8.412315\n4.711575 -5.778193 8.412315\n4.711575 5.778193 -8.412315\nAl Fe Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.256271 0.256271 Tc\n0.000000 0.743729 0.743729 Tc\n",
"nsites": 4,
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"elements": [
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"Fe",
"Tc"
],
"chemical_system": "Al-Fe-Tc",
"density": 0.5054166379259585,
"density_atomic": 0.004366428177705622,
"volume": 916.0805668173924,
"volume_molar": 137.9191530218731,
"formula_full": "Al1 Fe1 Tc2",
"formula_reduced": "AlFeTc2",
"formula_anonymous": "ABC2",
"energy": -18.76036694,
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"formation_energy": null,
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"energy_uncorrected": -18.76036694,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:58.835000Z",
"spacegroup": 71
}
]
}