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{
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{
"id": "mp-1443384",
"created_at": "2022-09-04T14:40:27.117538Z",
"structure_string": "Zn4 Co4 O8\n1.0\n2.888111 0.000000 0.000000\n1.414888 8.126782 0.000000\n1.356779 0.948855 8.431246\nZn Co O\n4 4 8\ndirect\n0.645181 0.264115 0.926008 Zn\n0.354819 0.735885 0.073992 Zn\n0.918946 0.372442 0.284500 Zn\n0.081054 0.627558 0.715500 Zn\n0.370513 0.944876 0.811975 Co\n0.792823 0.306069 0.612783 Co\n0.207177 0.693931 0.387217 Co\n0.629487 0.055124 0.188025 Co\n0.183491 0.910122 0.237257 O\n0.631649 0.678114 0.553677 O\n0.368351 0.321886 0.446323 O\n0.816509 0.089878 0.762743 O\n0.928780 0.782233 0.883880 O\n0.153796 0.388750 0.785637 O\n0.071220 0.217767 0.116120 O\n0.846204 0.611250 0.214363 O\n",
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"elements": [
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"volume": 197.89018368701792,
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"formula_full": "Zn4 Co4 O8",
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"spacegroup": 2
},
{
"id": "mp-1187900",
"created_at": "2022-09-04T14:40:27.184439Z",
"structure_string": "Yb4 Mg2\n1.0\n3.118380 -5.441433 0.000000\n3.118380 5.441433 0.000000\n0.000000 0.000000 5.922704\nYb Mg\n4 2\ndirect\n0.659403 0.980689 0.250000 Yb\n0.019311 0.340597 0.750000 Yb\n0.980689 0.659403 0.250000 Yb\n0.340597 0.019311 0.750000 Yb\n0.665248 0.665248 0.750000 Mg\n0.334752 0.334752 0.250000 Mg\n",
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"volume": 200.99828253748848,
"volume_molar": 20.173999165983428,
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"updated_at": "2021-11-28T01:34:46.844000Z",
"spacegroup": 63
},
{
"id": "mp-1043310",
"created_at": "2022-09-04T14:40:27.407951Z",
"structure_string": "Ca1 Cu3 W4 O12\n1.0\n6.330961 0.001137 -2.232547\n-3.165444 5.473890 -2.235070\n-0.001294 -0.005267 6.694103\nCa Cu W O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.500000 0.000001 Cu\n0.000001 0.500001 0.500001 Cu\n0.500000 0.999999 0.499999 Cu\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.824677 0.298976 0.121431 O\n0.175324 0.701024 0.878569 O\n0.821925 0.704034 0.524064 O\n0.283669 0.474642 0.167286 O\n0.476118 0.177109 0.299159 O\n0.122783 0.824087 0.299284 O\n0.718013 0.885934 0.189590 O\n0.523882 0.822891 0.700841 O\n0.178075 0.295966 0.475936 O\n0.716331 0.525358 0.832714 O\n0.877216 0.175912 0.700716 O\n0.281987 0.114066 0.810410 O\n",
"nsites": 20,
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"elements": [
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"W",
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],
"chemical_system": "Ca-Cu-O-W",
"density": 8.29314214059595,
"density_atomic": 0.08625129928483623,
"volume": 231.88056488229836,
"volume_molar": 6.982087006147569,
"formula_full": "Ca1 Cu3 W4 O12",
"formula_reduced": "CaCu3(WO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -162.10993679,
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"updated_at": "2021-11-28T01:34:59.335000Z",
"spacegroup": 12
},
{
"id": "mp-1041706",
"created_at": "2022-09-04T14:40:27.129079Z",
"structure_string": "Zn6 Fe6 As8 O32\n1.0\n5.284639 0.000000 0.000000\n0.000000 8.626456 0.000000\n0.000000 5.740462 15.147889\nZn Fe As O\n6 6 8 32\ndirect\n0.560175 0.307979 0.215205 Zn\n0.060175 0.692021 0.284795 Zn\n0.439825 0.692021 0.784795 Zn\n0.939825 0.307979 0.715205 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.495788 0.199194 0.624602 Fe\n0.504212 0.800806 0.375398 Fe\n0.995788 0.800806 0.875398 Fe\n0.004212 0.199194 0.124602 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.978604 0.031021 0.351921 As\n0.495307 0.415025 0.394267 As\n0.995307 0.584975 0.105733 As\n0.004693 0.415025 0.894267 As\n0.021396 0.968979 0.648079 As\n0.504693 0.584975 0.605733 As\n0.521396 0.031021 0.851921 As\n0.478604 0.968979 0.148079 As\n0.401139 0.817943 0.248955 O\n0.929832 0.751858 0.011615 O\n0.408994 0.392582 0.298800 O\n0.384576 0.161351 0.154027 O\n0.591006 0.607418 0.701200 O\n0.098861 0.817943 0.748955 O\n0.908994 0.607418 0.201200 O\n0.710383 0.499749 0.895293 O\n0.689301 0.081383 0.927404 O\n0.598861 0.182057 0.751045 O\n0.115424 0.161351 0.654027 O\n0.289617 0.500251 0.104707 O\n0.285701 0.571722 0.402262 O\n0.310699 0.918617 0.072596 O\n0.700689 0.990331 0.627744 O\n0.200689 0.009669 0.872256 O\n0.785701 0.428278 0.097738 O\n0.091006 0.392582 0.798800 O\n0.189301 0.918617 0.572596 O\n0.210383 0.500251 0.604707 O\n0.799311 0.990331 0.127744 O\n0.299311 0.009669 0.372256 O\n0.070168 0.248142 0.988385 O\n0.429832 0.248142 0.488385 O\n0.714299 0.428278 0.597738 O\n0.901139 0.182057 0.251045 O\n0.615424 0.838649 0.845973 O\n0.810699 0.081383 0.427404 O\n0.570168 0.751858 0.511615 O\n0.789617 0.499749 0.395293 O\n0.214299 0.571722 0.902262 O\n0.884576 0.838649 0.345973 O\n",
"nsites": 52,
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"elements": [
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"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-O-Zn",
"density": 4.421830276157983,
"density_atomic": 0.07530147662633346,
"volume": 690.557507365204,
"volume_molar": 7.997374061976915,
"formula_full": "Zn6 Fe6 As8 O32",
"formula_reduced": "Zn3Fe3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -342.31406681,
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"updated_at": "2021-11-28T01:35:01.023000Z",
"spacegroup": 14
},
{
"id": "mp-542678",
"created_at": "2022-09-04T14:40:27.133074Z",
"structure_string": "Al8 As8 H32 O48\n1.0\n8.898901 0.000000 0.000000\n0.000000 9.880895 0.000000\n0.000000 0.000000 10.264001\nAl As H O\n8 8 32 48\ndirect\n0.147828 0.182207 0.127187 Al\n0.647828 0.317793 0.872813 Al\n0.852172 0.682207 0.372813 Al\n0.352172 0.817793 0.627187 Al\n0.852172 0.817793 0.872813 Al\n0.352172 0.682207 0.127187 Al\n0.147828 0.317793 0.627187 Al\n0.647828 0.182207 0.372813 Al\n0.034854 0.862882 0.150190 As\n0.534854 0.637118 0.849810 As\n0.965146 0.362882 0.349810 As\n0.465146 0.137118 0.650190 As\n0.965146 0.137118 0.849810 As\n0.465146 0.362882 0.150190 As\n0.034854 0.637118 0.650190 As\n0.534854 0.862882 0.349810 As\n0.182662 0.179882 0.368500 H\n0.682662 0.320118 0.631500 H\n0.817338 0.679882 0.131500 H\n0.317338 0.820118 0.868500 H\n0.817338 0.820118 0.631500 H\n0.317338 0.679882 0.368500 H\n0.182662 0.320118 0.868500 H\n0.682662 0.179882 0.131500 H\n0.332978 0.103596 0.310177 H\n0.832978 0.396404 0.689823 H\n0.667022 0.603596 0.189823 H\n0.167022 0.896404 0.810177 H\n0.667022 0.896404 0.689823 H\n0.167022 0.603596 0.310177 H\n0.332978 0.396404 0.810177 H\n0.832978 0.103596 0.189823 H\n0.357594 0.094689 0.973433 H\n0.857594 0.405311 0.026567 H\n0.642406 0.594689 0.526567 H\n0.142406 0.905311 0.473433 H\n0.642406 0.905311 0.026567 H\n0.142406 0.594689 0.973433 H\n0.357594 0.405311 0.473433 H\n0.857594 0.094689 0.526567 H\n0.292462 0.970671 0.065639 H\n0.792462 0.529329 0.934361 H\n0.707538 0.470671 0.434361 H\n0.207538 0.029329 0.565639 H\n0.707538 0.029329 0.934361 H\n0.207538 0.470671 0.065639 H\n0.292462 0.529329 0.565639 H\n0.792462 0.970671 0.434361 H\n0.006612 0.034791 0.140806 O\n0.506612 0.465209 0.859194 O\n0.993388 0.534791 0.359194 O\n0.493388 0.965209 0.640806 O\n0.993388 0.965209 0.859194 O\n0.493388 0.534791 0.140806 O\n0.006612 0.465209 0.640806 O\n0.506612 0.034791 0.359194 O\n0.999569 0.800629 0.302549 O\n0.499569 0.699371 0.697451 O\n0.000431 0.300629 0.197451 O\n0.500431 0.199371 0.802549 O\n0.000431 0.199371 0.697451 O\n0.500431 0.300629 0.302549 O\n0.999569 0.699371 0.802549 O\n0.499569 0.800629 0.197451 O\n0.219837 0.833917 0.109015 O\n0.719837 0.666083 0.890985 O\n0.780163 0.333917 0.390985 O\n0.280163 0.166083 0.609015 O\n0.780163 0.166083 0.890985 O\n0.280163 0.333917 0.109015 O\n0.219837 0.666083 0.609015 O\n0.719837 0.833917 0.390985 O\n0.915967 0.779196 0.044510 O\n0.415967 0.720804 0.955490 O\n0.084033 0.279196 0.455490 O\n0.584033 0.220804 0.544510 O\n0.084033 0.220804 0.955490 O\n0.584033 0.279196 0.044510 O\n0.915967 0.720804 0.544510 O\n0.415967 0.779196 0.455490 O\n0.225058 0.124937 0.293874 O\n0.725058 0.375063 0.706126 O\n0.774942 0.624937 0.206126 O\n0.274942 0.875063 0.793874 O\n0.774942 0.875063 0.706126 O\n0.274942 0.624937 0.293874 O\n0.225058 0.375063 0.793874 O\n0.725058 0.124937 0.206126 O\n0.313083 0.071663 0.057673 O\n0.813083 0.428337 0.942327 O\n0.686917 0.571663 0.442327 O\n0.186917 0.928337 0.557673 O\n0.686917 0.928337 0.942327 O\n0.186917 0.571663 0.057673 O\n0.313083 0.428337 0.557673 O\n0.813083 0.071663 0.442327 O\n",
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"density": 2.9723050367488026,
"density_atomic": 0.10637066830100995,
"volume": 902.5044359817049,
"volume_molar": 5.661467447923161,
"formula_full": "Al8 As8 H32 O48",
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"energy": -591.59643103,
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"spacegroup": 61
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{
"id": "mp-728458",
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"structure_string": "Ca8 As8 O40\n1.0\n6.656540 0.000000 0.000000\n0.000000 8.627903 0.000000\n0.000000 0.000000 13.906778\nCa As O\n8 8 40\ndirect\n0.862304 0.188195 0.444725 Ca\n0.637696 0.311805 0.944725 Ca\n0.362304 0.311805 0.555275 Ca\n0.137696 0.188195 0.055275 Ca\n0.137696 0.811805 0.555275 Ca\n0.362304 0.688195 0.055275 Ca\n0.637696 0.688195 0.444725 Ca\n0.862304 0.811805 0.944725 Ca\n0.360093 0.053805 0.382567 As\n0.139907 0.446195 0.882567 As\n0.860093 0.446195 0.617433 As\n0.639907 0.053805 0.117433 As\n0.639907 0.946195 0.617433 As\n0.860093 0.553805 0.117433 As\n0.139907 0.553805 0.382567 As\n0.360093 0.946195 0.882567 As\n0.223663 0.114298 0.269310 O\n0.276337 0.385702 0.769310 O\n0.723663 0.385702 0.730690 O\n0.776337 0.114298 0.230690 O\n0.776337 0.885702 0.730690 O\n0.723663 0.614298 0.230690 O\n0.276337 0.614298 0.269310 O\n0.223663 0.885702 0.769310 O\n0.514524 0.206397 0.406003 O\n0.985476 0.293603 0.906003 O\n0.014524 0.293603 0.593997 O\n0.485476 0.206397 0.093997 O\n0.485476 0.793603 0.593997 O\n0.014524 0.706397 0.093997 O\n0.985476 0.706397 0.406003 O\n0.514524 0.793603 0.906003 O\n0.465438 0.879292 0.368417 O\n0.034562 0.620708 0.868417 O\n0.965438 0.620708 0.631583 O\n0.534562 0.879292 0.131583 O\n0.534562 0.120708 0.631583 O\n0.965438 0.379292 0.131583 O\n0.034562 0.379292 0.368417 O\n0.465438 0.120708 0.868417 O\n0.179441 0.058214 0.470844 O\n0.320559 0.441786 0.970844 O\n0.679441 0.441786 0.529156 O\n0.820559 0.058214 0.029156 O\n0.820559 0.941786 0.529156 O\n0.679441 0.558214 0.029156 O\n0.320559 0.558214 0.470844 O\n0.179441 0.941786 0.970844 O\n0.898786 0.990915 0.270980 O\n0.601214 0.509085 0.770980 O\n0.398786 0.509085 0.729020 O\n0.101214 0.990915 0.229020 O\n0.101214 0.009085 0.729020 O\n0.398786 0.490915 0.229020 O\n0.601214 0.490915 0.270980 O\n0.898786 0.009085 0.770980 O\n",
"nsites": 56,
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"volume": 798.6938159252885,
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"formula_full": "Ca8 As8 O40",
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{
"id": "mp-1099287",
"created_at": "2022-09-04T14:40:27.138668Z",
"structure_string": "Mg6 Fe1 C1\n1.0\n4.690281 -5.043435 0.000000\n4.690281 5.043435 0.000000\n0.000000 0.000000 3.169971\nMg Fe C\n6 1 1\ndirect\n0.947561 0.710794 0.500000 Mg\n0.289206 0.052439 0.500000 Mg\n0.846155 0.153845 0.500000 Mg\n0.602247 0.857134 0.000000 Mg\n0.142866 0.397753 0.000000 Mg\n0.591779 0.408221 0.000000 Mg\n0.331563 0.668437 0.500000 Fe\n0.248623 0.751377 0.000000 C\n",
"nsites": 8,
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"formula_full": "Mg6 Fe1 C1",
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{
"id": "mp-3804",
"created_at": "2022-09-04T14:40:27.139579Z",
"structure_string": "Sr1 P2 Ru2\n1.0\n-2.033276 2.033276 5.639056\n2.033276 -2.033276 5.639056\n2.033276 2.033276 -5.639056\nSr P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.648844 0.648844 0.000000 P\n0.351156 0.351156 0.000000 P\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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