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{
"id": "mp-1044455",
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"structure_string": "Cr12 O28\n1.0\n5.287549 0.000000 0.000000\n0.000000 10.538800 0.000000\n0.000000 0.000000 11.263933\nCr O\n12 28\ndirect\n0.294738 0.020072 0.303047 Cr\n0.794738 0.979928 0.196953 Cr\n0.705262 0.520072 0.696953 Cr\n0.205262 0.479928 0.803047 Cr\n0.296222 0.750000 0.226368 Cr\n0.796222 0.250000 0.273632 Cr\n0.703778 0.250000 0.773632 Cr\n0.203778 0.750000 0.726368 Cr\n0.794738 0.520072 0.196953 Cr\n0.294738 0.479928 0.303047 Cr\n0.205262 0.020072 0.803047 Cr\n0.705262 0.979928 0.696953 Cr\n0.937028 0.113605 0.731126 O\n0.437028 0.886395 0.768874 O\n0.062972 0.613605 0.268874 O\n0.562972 0.386395 0.231126 O\n0.062972 0.886395 0.268874 O\n0.562972 0.113605 0.231126 O\n0.937028 0.386395 0.731126 O\n0.437028 0.613605 0.768874 O\n0.468348 0.113117 0.727197 O\n0.968348 0.886883 0.772803 O\n0.531652 0.613117 0.272803 O\n0.031652 0.386884 0.227197 O\n0.531652 0.886883 0.272803 O\n0.031652 0.113117 0.227197 O\n0.468348 0.386884 0.727197 O\n0.968348 0.613117 0.772803 O\n0.190453 0.750000 0.581982 O\n0.690453 0.250000 0.918018 O\n0.809547 0.250000 0.418018 O\n0.309547 0.750000 0.081982 O\n0.214859 0.442593 0.938932 O\n0.714859 0.557406 0.561068 O\n0.785141 0.942594 0.061068 O\n0.285141 0.057407 0.438932 O\n0.785141 0.557406 0.061068 O\n0.285141 0.442593 0.438932 O\n0.214859 0.057407 0.938932 O\n0.714859 0.942594 0.561068 O\n",
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{
"id": "mp-1211248",
"created_at": "2022-09-04T14:47:13.984221Z",
"structure_string": "Li12 Tm12 Te8 O48\n1.0\n-6.154119 6.154119 6.154119\n6.154119 -6.154119 6.154119\n6.154119 6.154119 -6.154119\nLi Tm Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Tm\n0.750000 0.625000 0.875000 Tm\n0.750000 0.125000 0.375000 Tm\n0.125000 0.250000 0.375000 Tm\n0.375000 0.750000 0.125000 Tm\n0.250000 0.875000 0.625000 Tm\n0.875000 0.750000 0.625000 Tm\n0.625000 0.250000 0.875000 Tm\n0.375000 0.125000 0.250000 Tm\n0.625000 0.875000 0.750000 Tm\n0.125000 0.375000 0.750000 Tm\n0.875000 0.625000 0.250000 Tm\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.471049 0.377219 0.299016 O\n0.528951 0.622781 0.700984 O\n0.578203 0.172033 0.200984 O\n0.921797 0.122781 0.593830 O\n0.299016 0.471049 0.377219 O\n0.327967 0.921797 0.299016 O\n0.421797 0.827967 0.799016 O\n0.078203 0.877219 0.406170 O\n0.700984 0.528951 0.622781 O\n0.672033 0.078203 0.700984 O\n0.028951 0.327967 0.906170 O\n0.200984 0.578203 0.172033 O\n0.122781 0.028951 0.200984 O\n0.971049 0.672033 0.093830 O\n0.799016 0.421797 0.827967 O\n0.877219 0.971049 0.799016 O\n0.593830 0.921797 0.122781 O\n0.172033 0.471049 0.593830 O\n0.406170 0.078203 0.877219 O\n0.827967 0.528951 0.406170 O\n0.906170 0.028951 0.327967 O\n0.377219 0.578203 0.906170 O\n0.093830 0.971049 0.672033 O\n0.622781 0.421797 0.093830 O\n0.377219 0.299016 0.471049 O\n0.578203 0.906170 0.377219 O\n0.622781 0.700984 0.528951 O\n0.421797 0.093830 0.622781 O\n0.122781 0.593830 0.921797 O\n0.028951 0.200984 0.122781 O\n0.877219 0.406170 0.078203 O\n0.971049 0.799016 0.877219 O\n0.327967 0.906170 0.028951 O\n0.921797 0.299016 0.327967 O\n0.672033 0.093830 0.971049 O\n0.078203 0.700984 0.672033 O\n0.172033 0.200984 0.578203 O\n0.471049 0.593830 0.172033 O\n0.827967 0.799016 0.421797 O\n0.528951 0.406170 0.827967 O\n0.299016 0.327967 0.921797 O\n0.700984 0.672033 0.078203 O\n0.200984 0.122781 0.028951 O\n0.799016 0.877219 0.971049 O\n0.906170 0.377219 0.578203 O\n0.093830 0.622781 0.421797 O\n0.593830 0.172033 0.471049 O\n0.406170 0.827967 0.528951 O\n",
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],
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"density_atomic": 0.08580889833784938,
"volume": 932.3042429122162,
"volume_molar": 7.018084227453248,
"formula_full": "Li12 Tm12 Te8 O48",
"formula_reduced": "Li3Tm3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
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"band_gap": 3.1382,
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"spacegroup": 230
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{
"id": "mp-1245443",
"created_at": "2022-09-04T14:47:13.235145Z",
"structure_string": "Ca7 Zn2 N6\n1.0\n6.745141 -0.086171 0.039900\n9.875443 5.889243 0.000000\n0.085308 -0.143048 6.110098\nCa Zn N\n7 2 6\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.352940 0.500000 Ca\n0.000000 0.647060 0.500000 Ca\n0.709989 0.986256 0.823922 Ca\n0.709989 0.303755 0.823922 Ca\n0.290011 0.013744 0.176078 Ca\n0.290011 0.696245 0.176078 Ca\n0.372647 0.813676 0.639075 Zn\n0.627353 0.186324 0.360925 Zn\n0.407363 0.955518 0.773548 N\n0.407363 0.637119 0.773548 N\n0.592637 0.044482 0.226452 N\n0.592637 0.362881 0.226452 N\n0.634835 0.682583 0.321881 N\n0.365165 0.317417 0.678119 N\n",
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"elements": [
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],
"chemical_system": "Ca-N-Zn",
"density": 3.3192396988171127,
"density_atomic": 0.06052309010308471,
"volume": 247.83929529129392,
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"formula_full": "Ca7 Zn2 N6",
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"energy": -77.8784198,
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{
"id": "mp-29090",
"created_at": "2022-09-04T14:47:11.674645Z",
"structure_string": "Rb8 Au12 S10\n1.0\n5.098499 -8.830860 0.000000\n5.098499 8.830860 0.000000\n0.000000 0.000000 10.278269\nRb Au S\n8 12 10\ndirect\n0.420441 0.075995 0.250000 Rb\n0.924005 0.344446 0.250000 Rb\n0.655554 0.579559 0.250000 Rb\n0.579559 0.655554 0.750000 Rb\n0.344446 0.924005 0.750000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.075995 0.420441 0.750000 Rb\n0.827388 0.544627 0.593651 Au\n0.717239 0.172612 0.593651 Au\n0.455373 0.282761 0.593651 Au\n0.282761 0.455373 0.406349 Au\n0.717239 0.172612 0.906349 Au\n0.827388 0.544627 0.906349 Au\n0.172612 0.717239 0.093651 Au\n0.544627 0.827388 0.093651 Au\n0.544627 0.827388 0.406349 Au\n0.172612 0.717239 0.406349 Au\n0.282761 0.455373 0.093651 Au\n0.455373 0.282761 0.906349 Au\n0.731188 0.959484 0.250000 S\n0.333333 0.666667 0.535527 S\n0.333333 0.666667 0.964473 S\n0.666667 0.333333 0.035527 S\n0.666667 0.333333 0.464473 S\n0.959484 0.731188 0.750000 S\n0.771704 0.040516 0.750000 S\n0.268812 0.228296 0.750000 S\n0.040516 0.771704 0.250000 S\n0.228296 0.268812 0.250000 S\n",
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"elements": [
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"formula_full": "Rb8 Au12 S10",
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{
"id": "mp-1232249",
"created_at": "2022-09-04T14:47:18.077347Z",
"structure_string": "Ho8 Mg4 S16\n1.0\n13.473816 0.000000 0.000000\n0.000000 7.867890 0.000000\n0.000000 0.000000 6.512185\nHo Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.232192 0.750000 0.000729 Ho\n0.767808 0.250000 0.999271 Ho\n0.267808 0.250000 0.500729 Ho\n0.732192 0.750000 0.499271 Ho\n0.092463 0.250000 0.925291 Mg\n0.907537 0.750000 0.074709 Mg\n0.407537 0.750000 0.425291 Mg\n0.592463 0.250000 0.574709 Mg\n0.168276 0.008564 0.743325 S\n0.831724 0.991436 0.256675 S\n0.331724 0.991436 0.243325 S\n0.668276 0.008564 0.756675 S\n0.668276 0.491436 0.756675 S\n0.331724 0.508564 0.243325 S\n0.831724 0.508564 0.256675 S\n0.168276 0.491436 0.743325 S\n0.071133 0.750000 0.248724 S\n0.928867 0.250000 0.751276 S\n0.428867 0.250000 0.748724 S\n0.571133 0.750000 0.251276 S\n0.092113 0.250000 0.292990 S\n0.907887 0.750000 0.707010 S\n0.407887 0.750000 0.792990 S\n0.592113 0.250000 0.207010 S\n",
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"formula_full": "Ho8 Mg4 S16",
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{
"id": "mp-734805",
"created_at": "2022-09-04T14:47:18.243947Z",
"structure_string": "Mn4 P8 H4 O28\n1.0\n12.818513 0.000000 0.000000\n0.000000 5.040230 0.000000\n0.000000 3.485511 7.974518\nMn P H O\n4 8 4 28\ndirect\n0.126308 0.134138 0.495338 Mn\n0.373692 0.134138 0.995338 Mn\n0.873692 0.865862 0.504662 Mn\n0.626308 0.865862 0.004662 Mn\n0.035173 0.399604 0.750189 P\n0.464827 0.399604 0.250189 P\n0.964827 0.600396 0.249811 P\n0.535173 0.600396 0.749811 P\n0.322033 0.817990 0.745117 P\n0.177967 0.817990 0.245117 P\n0.677967 0.182010 0.254883 P\n0.822033 0.182010 0.754883 P\n0.167767 0.466590 0.897516 H\n0.332233 0.466590 0.397516 H\n0.832233 0.533410 0.102484 H\n0.667767 0.533410 0.602484 H\n0.428077 0.745944 0.665474 O\n0.071923 0.745944 0.165474 O\n0.571923 0.254056 0.334526 O\n0.928077 0.254056 0.834526 O\n0.097534 0.191987 0.698006 O\n0.402466 0.191987 0.198006 O\n0.902466 0.808013 0.301994 O\n0.597534 0.808013 0.801994 O\n0.288912 0.537441 0.889208 O\n0.211088 0.537441 0.389208 O\n0.711088 0.462559 0.110792 O\n0.788912 0.462559 0.610792 O\n0.011012 0.690506 0.600783 O\n0.488988 0.690506 0.100783 O\n0.988988 0.309494 0.399217 O\n0.511012 0.309494 0.899217 O\n0.349145 0.067486 0.795228 O\n0.150855 0.067486 0.295228 O\n0.650855 0.932514 0.204772 O\n0.849145 0.932514 0.704772 O\n0.247749 0.908840 0.596496 O\n0.252251 0.908840 0.096496 O\n0.752251 0.091160 0.403504 O\n0.747749 0.091160 0.903504 O\n0.088652 0.443736 0.897329 O\n0.411348 0.443736 0.397329 O\n0.911348 0.556264 0.102671 O\n0.588652 0.556264 0.602671 O\n",
"nsites": 44,
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"elements": [
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"formula_full": "Mn4 P8 H4 O28",
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{
"id": "mp-1209552",
"created_at": "2022-09-04T14:47:13.281484Z",
"structure_string": "Rb8 Fe4 H8 Br20 O4\n1.0\n7.633707 0.000000 0.000000\n0.000000 10.496478 0.000000\n0.000000 0.000000 14.758670\nRb Fe H Br O\n8 4 8 20 4\ndirect\n0.844114 0.501699 0.856143 Rb\n0.155886 0.498301 0.143857 Rb\n0.344114 0.498301 0.643857 Rb\n0.155886 0.001699 0.143857 Rb\n0.655886 0.501699 0.356143 Rb\n0.844114 0.998301 0.856143 Rb\n0.655886 0.998301 0.356143 Rb\n0.344114 0.001699 0.643857 Rb\n0.805724 0.750000 0.613090 Fe\n0.194276 0.250000 0.386910 Fe\n0.305724 0.250000 0.886910 Fe\n0.694276 0.750000 0.113090 Fe\n0.966094 0.173717 0.527199 H\n0.033906 0.826283 0.472801 H\n0.466094 0.826283 0.972801 H\n0.033906 0.673717 0.472801 H\n0.533906 0.173717 0.027199 H\n0.966094 0.326283 0.527199 H\n0.533906 0.326283 0.027199 H\n0.466094 0.673717 0.972801 H\n0.069078 0.750000 0.720262 Br\n0.930922 0.250000 0.279738 Br\n0.569078 0.250000 0.779738 Br\n0.430922 0.750000 0.220262 Br\n0.818662 0.504869 0.602507 Br\n0.181338 0.495131 0.397493 Br\n0.318662 0.495131 0.897493 Br\n0.181338 0.004869 0.397493 Br\n0.681338 0.504869 0.102507 Br\n0.818662 0.995131 0.602507 Br\n0.681338 0.995131 0.102507 Br\n0.318662 0.004869 0.897493 Br\n0.600456 0.750000 0.748508 Br\n0.399544 0.250000 0.251492 Br\n0.100456 0.250000 0.751492 Br\n0.899544 0.750000 0.248508 Br\n0.535398 0.750000 0.506890 Br\n0.464602 0.250000 0.493110 Br\n0.035398 0.250000 0.993110 Br\n0.964602 0.750000 0.006890 Br\n0.974715 0.750000 0.497346 O\n0.025285 0.250000 0.502654 O\n0.474715 0.250000 0.002654 O\n0.525285 0.750000 0.997346 O\n",
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"formula_full": "Rb8 Fe4 H8 Br20 O4",
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{
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