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{
"id": "mp-1041693",
"created_at": "2022-09-04T14:42:47.738918Z",
"structure_string": "Cr2 W4 O16\n1.0\n5.777023 0.000000 0.000000\n0.000000 5.029727 0.000000\n0.000000 4.941448 9.256877\nCr W O\n2 4 16\ndirect\n0.347053 0.500000 0.750000 Cr\n0.652947 0.500000 0.250000 Cr\n0.170790 0.266158 0.492319 W\n0.170790 0.733842 0.007681 W\n0.829210 0.733842 0.507681 W\n0.829210 0.266158 0.992319 W\n0.340536 0.709664 0.861649 O\n0.340536 0.290336 0.638351 O\n0.659464 0.290336 0.138351 O\n0.659464 0.709664 0.361649 O\n0.889738 0.189476 0.390959 O\n0.889738 0.810524 0.109041 O\n0.110262 0.810524 0.609041 O\n0.110262 0.189476 0.890959 O\n0.593142 0.253486 0.879150 O\n0.593142 0.746514 0.620850 O\n0.406858 0.746514 0.120850 O\n0.406858 0.253486 0.379150 O\n0.890612 0.676990 0.888129 O\n0.109388 0.323010 0.111871 O\n0.890612 0.323010 0.611871 O\n0.109388 0.676990 0.388129 O\n",
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"elements": [
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],
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"volume": 268.97567315273506,
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"formula_full": "Cr2 W4 O16",
"formula_reduced": "Cr(WO4)2",
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"updated_at": "2021-11-28T01:35:50.941000Z",
"spacegroup": 13
},
{
"id": "mp-1041690",
"created_at": "2022-09-04T14:40:17.642589Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n-3.719811 3.719811 4.381111\n3.719811 -3.719811 4.381111\n3.719811 3.719811 -4.381111\nCa Sb O\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.859035 0.618303 0.802844 Sb\n0.943809 0.140965 0.759268 Sb\n0.815459 0.056191 0.197156 Sb\n0.381697 0.184541 0.240732 Sb\n0.660830 0.290137 0.234253 O\n0.573423 0.339170 0.629307 O\n0.055884 0.426577 0.765746 O\n0.316358 0.451652 0.246093 O\n0.548348 0.794441 0.864706 O\n0.205559 0.070265 0.753907 O\n0.709863 0.944116 0.370693 O\n0.929735 0.683642 0.135294 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 4.760662202853207,
"density_atomic": 0.057735381386907224,
"volume": 242.48562430341562,
"volume_molar": 10.4305897273689,
"formula_full": "Ca2 Sb4 O8",
"formula_reduced": "Ca(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -90.57683464,
"energy_per_atom": -6.469773902857143,
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"energy_uncorrected": -85.08083464,
"band_gap": 2.4907,
"is_gap_direct": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.471000Z",
"spacegroup": 82
},
{
"id": "mp-1041687",
"created_at": "2022-09-04T14:45:30.815859Z",
"structure_string": "Mg4 Mo8 O16\n1.0\n3.117605 -0.000323 -0.000008\n0.001214 -10.319862 -0.003371\n0.000385 0.005843 -10.379588\nMg Mo O\n4 8 16\ndirect\n0.261542 0.749977 0.142313 Mg\n0.261433 0.250187 0.357503 Mg\n0.738570 0.749817 0.642490 Mg\n0.738428 0.250040 0.857677 Mg\n0.752707 0.573627 0.382086 Mo\n0.752761 0.073650 0.117955 Mo\n0.247215 0.073720 0.617943 Mo\n0.752802 0.426414 0.117901 Mo\n0.247262 0.426374 0.617912 Mo\n0.752819 0.926284 0.382061 Mo\n0.247276 0.926349 0.882049 Mo\n0.247177 0.573582 0.882098 Mo\n0.253073 0.884312 0.521021 O\n0.746969 0.115686 0.478985 O\n0.253096 0.999930 0.249960 O\n0.747096 0.884260 0.021004 O\n0.746893 0.615684 0.020968 O\n0.759008 0.250109 0.227586 O\n0.252940 0.115732 0.979002 O\n0.240956 0.250129 0.727681 O\n0.253056 0.499943 0.250023 O\n0.746936 0.000075 0.750048 O\n0.252845 0.615670 0.520982 O\n0.240991 0.749888 0.772412 O\n0.759023 0.749875 0.272317 O\n0.746919 0.500043 0.749981 O\n0.253084 0.384313 0.979030 O\n0.747123 0.384332 0.479014 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.572820836660646,
"density_atomic": 0.08384609916590242,
"volume": 333.9451719107133,
"volume_molar": 7.182374397745407,
"formula_full": "Mg4 Mo8 O16",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -229.29374857,
"energy_per_atom": -8.18906244892857,
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"energy_uncorrected": -192.68574857,
"band_gap": 1.3350999999999995,
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"updated_at": "2021-11-28T01:36:59.882000Z",
"spacegroup": 57
},
{
"id": "mp-1041685",
"created_at": "2022-09-04T14:42:19.167830Z",
"structure_string": "Al2 Co2 W4 O16\n1.0\n5.698050 0.000000 0.000000\n0.000000 5.028799 0.000000\n0.000000 4.867684 9.138924\nAl Co W O\n2 2 4 16\ndirect\n0.655404 0.000000 0.750000 Al\n0.344596 0.000000 0.250000 Al\n0.355475 0.500000 0.750000 Co\n0.644525 0.500000 0.250000 Co\n0.171716 0.242260 0.502256 W\n0.171716 0.757740 0.997744 W\n0.828284 0.757740 0.497744 W\n0.828284 0.242260 0.002256 W\n0.398498 0.747570 0.870727 O\n0.398498 0.252430 0.629273 O\n0.601502 0.252430 0.129273 O\n0.601502 0.747570 0.370727 O\n0.888778 0.182457 0.386683 O\n0.888778 0.817543 0.113317 O\n0.111222 0.817543 0.613317 O\n0.111222 0.182457 0.886683 O\n0.641136 0.205770 0.862526 O\n0.641136 0.794230 0.637474 O\n0.358864 0.794230 0.137474 O\n0.358864 0.205770 0.362526 O\n0.881797 0.691971 0.887774 O\n0.118203 0.308029 0.112226 O\n0.881797 0.308029 0.612226 O\n0.118203 0.691971 0.387774 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"Co",
"W",
"O"
],
"chemical_system": "Al-Co-O-W",
"density": 7.375821114458839,
"density_atomic": 0.09164855941488982,
"volume": 261.8699099388223,
"volume_molar": 6.570906076917128,
"formula_full": "Al2 Co2 W4 O16",
"formula_reduced": "AlCo(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -204.81611376,
"energy_per_atom": -8.53400474,
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"energy_uncorrected": -172.79611376,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:42.410000Z",
"spacegroup": 13
},
{
"id": "mp-1041684",
"created_at": "2022-09-04T14:41:23.546958Z",
"structure_string": "Mg2 Ti2 P4 O14\n1.0\n5.668532 0.000000 0.000000\n2.476660 6.092253 0.000000\n0.437882 0.439651 7.302102\nMg Ti P O\n2 2 4 14\ndirect\n0.316856 0.675320 0.654727 Mg\n0.683144 0.324680 0.345273 Mg\n0.311372 0.112164 0.154219 Ti\n0.688628 0.887836 0.845781 Ti\n0.182752 0.654157 0.111442 P\n0.817248 0.345843 0.888558 P\n0.224503 0.220602 0.595271 P\n0.775497 0.779398 0.404729 P\n0.086141 0.713299 0.914359 O\n0.913859 0.286701 0.085641 O\n0.265744 0.823554 0.186293 O\n0.734256 0.176446 0.813707 O\n0.376252 0.416867 0.145575 O\n0.623748 0.583133 0.854425 O\n0.614472 0.638773 0.453781 O\n0.385528 0.361227 0.546219 O\n0.056903 0.216245 0.440833 O\n0.943097 0.783755 0.559167 O\n0.063004 0.345867 0.767658 O\n0.628723 0.017075 0.324991 O\n0.371277 0.982925 0.675009 O\n0.936996 0.654133 0.232342 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Mg-O-P-Ti",
"density": 3.241315604980786,
"density_atomic": 0.08724212845144445,
"volume": 252.17174764648638,
"volume_molar": 6.902789818283362,
"formula_full": "Mg2 Ti2 P4 O14",
"formula_reduced": "MgTiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -170.63599111,
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"band_gap": 0.0875000000000003,
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"updated_at": "2021-11-28T01:35:29.881000Z",
"spacegroup": 2
},
{
"id": "mp-1041683",
"created_at": "2022-09-04T14:43:51.792088Z",
"structure_string": "Ti2 Zn2 P4 O14\n1.0\n6.014178 0.000000 0.000000\n2.326210 6.111606 0.000000\n0.734447 0.772548 7.237424\nTi Zn P O\n2 2 4 14\ndirect\n0.247554 0.147017 0.194709 Ti\n0.752446 0.852983 0.805291 Ti\n0.366881 0.655009 0.667503 Zn\n0.633119 0.344991 0.332497 Zn\n0.180418 0.671030 0.097211 P\n0.819582 0.328970 0.902789 P\n0.239202 0.207483 0.614695 P\n0.760798 0.792517 0.385305 P\n0.115085 0.702991 0.893067 O\n0.884915 0.297009 0.106933 O\n0.275231 0.838325 0.148130 O\n0.724769 0.161675 0.851870 O\n0.347001 0.432917 0.152914 O\n0.652999 0.567083 0.847086 O\n0.617412 0.634867 0.432762 O\n0.382588 0.365133 0.567238 O\n0.085246 0.211779 0.458546 O\n0.914754 0.788221 0.541454 O\n0.071929 0.306017 0.792324 O\n0.604717 0.028294 0.314677 O\n0.395283 0.971706 0.685323 O\n0.928071 0.693983 0.207676 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
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"volume": 266.02082897940704,
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"formula_full": "Ti2 Zn2 P4 O14",
"formula_reduced": "TiZnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -162.93431507,
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"updated_at": "2021-11-28T01:36:25.382000Z",
"spacegroup": 2
},
{
"id": "mp-1041679",
"created_at": "2022-09-04T14:44:57.061443Z",
"structure_string": "W3 O8\n1.0\n5.167734 0.000000 0.000000\n-1.381544 5.276586 0.000000\n-0.511726 -2.399465 6.505745\nW O\n3 8\ndirect\n0.500000 0.000000 0.000000 W\n0.240762 0.531719 0.186773 W\n0.759238 0.468281 0.813227 W\n0.168391 0.701150 0.422068 O\n0.366617 0.258930 0.227059 O\n0.123459 0.703634 0.973685 O\n0.424735 0.229595 0.830464 O\n0.633383 0.741070 0.772941 O\n0.831609 0.298850 0.577932 O\n0.876541 0.296366 0.026315 O\n0.575265 0.770405 0.169536 O\n",
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"elements": [
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],
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"density": 6.360599706351987,
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"volume": 177.39860831387935,
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"formula_full": "W3 O8",
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"energy": -100.46610642,
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"updated_at": "2021-11-28T01:36:45.304000Z",
"spacegroup": 2
},
{
"id": "mp-1041677",
"created_at": "2022-09-04T14:41:35.351671Z",
"structure_string": "Mg2 Sn2 P4 O14\n1.0\n6.333439 0.000000 0.000000\n2.506678 6.274702 0.000000\n0.557372 0.184345 6.964782\nMg Sn P O\n2 2 4 14\ndirect\n0.355345 0.677777 0.659994 Mg\n0.644655 0.322223 0.340006 Mg\n0.257138 0.127234 0.144066 Sn\n0.742862 0.872766 0.855934 Sn\n0.191952 0.662362 0.136505 P\n0.808048 0.337638 0.863495 P\n0.224958 0.230132 0.601548 P\n0.775042 0.769868 0.398452 P\n0.150468 0.722817 0.921878 O\n0.849532 0.277183 0.078122 O\n0.225956 0.830523 0.253432 O\n0.774044 0.169477 0.746568 O\n0.374239 0.442948 0.168253 O\n0.625761 0.557052 0.831747 O\n0.630011 0.629565 0.433478 O\n0.369989 0.370435 0.566522 O\n0.083814 0.234385 0.429206 O\n0.916186 0.765615 0.570794 O\n0.048035 0.352416 0.776715 O\n0.647477 0.000797 0.328200 O\n0.352523 0.999203 0.671800 O\n0.951965 0.647584 0.223285 O\n",
"nsites": 22,
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"elements": [
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"density": 3.803128770149249,
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"volume": 276.78351762220524,
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"formula_full": "Mg2 Sn2 P4 O14",
"formula_reduced": "MgSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -159.75606229,
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"updated_at": "2021-11-28T01:35:27.556000Z",
"spacegroup": 2
},
{
"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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"density": 5.402253906109667,
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"volume": 225.50954122284304,
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"formula_full": "Zn2 Sn4 O8",
"formula_reduced": "Zn(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -81.12134513999999,
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"spacegroup": 166
},
{
"id": "mp-1041671",
"created_at": "2022-09-04T14:48:03.801536Z",
"structure_string": "Sn1 W2 O8\n1.0\n5.137039 0.000000 0.000000\n-1.426059 5.298152 0.000000\n-0.243370 -2.387823 6.269187\nSn W O\n1 2 8\ndirect\n0.500000 0.000000 0.000000 Sn\n0.243989 0.527844 0.186881 W\n0.756011 0.472156 0.813119 W\n0.169247 0.706856 0.431989 O\n0.360318 0.259845 0.241491 O\n0.124085 0.701421 0.970348 O\n0.416335 0.237836 0.835381 O\n0.639682 0.740155 0.758509 O\n0.830753 0.293144 0.568011 O\n0.875915 0.298579 0.029652 O\n0.583665 0.762164 0.164619 O\n",
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"elements": [
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"volume": 170.62729307425212,
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"formula_full": "Sn1 W2 O8",
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},
{
"id": "mp-1041663",
"created_at": "2022-09-04T14:45:59.815390Z",
"structure_string": "Ca4 Ni8 O16\n1.0\n3.139323 0.000000 0.000000\n0.000000 9.557572 0.000000\n0.000000 0.000000 9.860895\nCa Ni O\n4 8 16\ndirect\n0.805622 0.250000 0.350759 Ca\n0.805622 0.750000 0.149241 Ca\n0.194378 0.250000 0.850759 Ca\n0.194378 0.750000 0.649241 Ca\n0.275750 0.069492 0.108530 Ni\n0.275750 0.569492 0.391470 Ni\n0.724250 0.569492 0.891470 Ni\n0.275750 0.930508 0.391470 Ni\n0.724250 0.930508 0.891470 Ni\n0.275750 0.430508 0.108530 Ni\n0.724250 0.430508 0.608530 Ni\n0.724250 0.069492 0.608530 Ni\n0.715208 0.393031 0.978268 O\n0.284792 0.606969 0.021732 O\n0.898252 0.500000 0.250000 O\n0.284792 0.393031 0.478268 O\n0.284792 0.106969 0.478268 O\n0.305195 0.750000 0.313919 O\n0.715208 0.606969 0.521732 O\n0.694805 0.750000 0.813919 O\n0.898252 0.000000 0.250000 O\n0.101748 0.500000 0.750000 O\n0.715208 0.106969 0.978268 O\n0.694805 0.250000 0.686081 O\n0.305195 0.250000 0.186081 O\n0.101748 0.000000 0.750000 O\n0.715208 0.893031 0.521732 O\n0.284792 0.893031 0.021732 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.971748784344994,
"density_atomic": 0.09463637939949121,
"volume": 295.8693071065495,
"volume_molar": 6.3634521927118195,
"formula_full": "Ca4 Ni8 O16",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -179.26160027999998,
"energy_per_atom": -6.40220001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.94160028,
"band_gap": 0.1996000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.419000Z",
"spacegroup": 57
},
{
"id": "mp-1041662",
"created_at": "2022-09-04T14:39:23.317874Z",
"structure_string": "Te1 W2 O8\n1.0\n5.186353 0.000000 0.000000\n-1.474814 5.845876 0.000000\n-0.147724 -2.558766 5.722129\nTe W O\n1 2 8\ndirect\n0.960514 0.041537 0.219313 Te\n0.725975 0.613208 0.410334 W\n0.222101 0.557694 0.030676 W\n0.653745 0.813408 0.675229 O\n0.817702 0.380398 0.487767 O\n0.611859 0.796611 0.186660 O\n0.881954 0.405277 0.065899 O\n0.141987 0.829363 0.977063 O\n0.276408 0.367446 0.757230 O\n0.367915 0.424828 0.242597 O\n0.064795 0.866845 0.402863 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Te",
"W",
"O"
],
"chemical_system": "O-Te-W",
"density": 5.9656755197626214,
"density_atomic": 0.06340497984357982,
"volume": 173.487950428137,
"volume_molar": 9.497898705837665,
"formula_full": "Te1 W2 O8",
"formula_reduced": "Te(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -88.56889172,
"energy_per_atom": -8.051717429090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.19689172,
"band_gap": 2.3586,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.752000Z",
"spacegroup": 1
}
]
}