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{
"id": "mp-16894",
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{
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"formula_full": "Li10 W4 O14",
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"spacegroup": 2
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{
"id": "mp-27490",
"created_at": "2022-09-04T14:46:22.765135Z",
"structure_string": "Te4 Au2 Cl2\n1.0\n2.065984 -6.186137 0.000000\n2.065984 6.186137 0.000000\n0.000000 0.000000 8.805970\nTe Au Cl\n4 2 2\ndirect\n0.392337 0.607663 0.550394 Te\n0.607663 0.392337 0.050394 Te\n0.392337 0.607663 0.949606 Te\n0.607663 0.392337 0.449606 Te\n0.914170 0.085830 0.750000 Au\n0.085830 0.914170 0.250000 Au\n0.168450 0.831550 0.750000 Cl\n0.831550 0.168450 0.250000 Cl\n",
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"formula_full": "Te4 Au2 Cl2",
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"spacegroup": 63
},
{
"id": "mp-505310",
"created_at": "2022-09-04T14:46:22.769474Z",
"structure_string": "Sr3 Fe2 Cu2 S2 O5\n1.0\n-1.982603 1.982603 13.329171\n1.982603 -1.982603 13.329171\n1.982603 1.982603 -13.329171\nSr Fe Cu S O\n3 2 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.642316 0.642316 0.000000 Sr\n0.357684 0.357684 0.000000 Sr\n0.072286 0.072286 0.000000 Fe\n0.927714 0.927714 0.000000 Fe\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.197831 0.197831 0.000000 S\n0.802169 0.802169 0.000000 S\n0.582760 0.082760 0.500000 O\n0.082760 0.582760 0.500000 O\n0.417240 0.917240 0.500000 O\n0.917240 0.417240 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"density_atomic": 0.06680260322439474,
"volume": 209.57267118727387,
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"formula_full": "Sr3 Fe2 Cu2 S2 O5",
"formula_reduced": "Sr3Fe2Cu2S2O5",
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"spacegroup": 139
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{
"id": "mp-11436",
"created_at": "2022-09-04T14:46:22.776745Z",
"structure_string": "Er1 V2 Ga4\n1.0\n-3.300840 3.300840 2.616507\n3.300840 -3.300840 2.616507\n3.300840 3.300840 -2.616507\nEr V Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.302591 0.302591 0.605182 Ga\n0.697409 0.302591 0.000000 Ga\n0.302591 0.697409 0.000000 Ga\n0.697409 0.697409 0.394818 Ga\n",
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"density_atomic": 0.061385698323231395,
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"formula_full": "Er1 V2 Ga4",
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{
"id": "mp-1224613",
"created_at": "2022-09-04T14:46:22.782858Z",
"structure_string": "Hf16 Ni8 N2\n1.0\n-4.264490 4.279889 6.035027\n4.264490 -4.279889 6.035027\n4.264490 4.279889 -6.035027\nHf Ni N\n16 8 2\ndirect\n0.940606 0.190606 0.750000 Hf\n0.311887 0.561887 0.750000 Hf\n0.938517 0.561973 0.753832 Hf\n0.308141 0.184685 0.746168 Hf\n0.938517 0.184685 0.376544 Hf\n0.308141 0.561973 0.123456 Hf\n0.059394 0.809394 0.250000 Hf\n0.688113 0.438113 0.250000 Hf\n0.061483 0.438027 0.246168 Hf\n0.691859 0.815315 0.253832 Hf\n0.061483 0.815315 0.623456 Hf\n0.691859 0.438027 0.876544 Hf\n0.500000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.719436 0.775419 0.555983 Ni\n0.719436 0.163453 0.944017 Ni\n0.713957 0.779509 0.934448 Ni\n0.345062 0.779509 0.565552 Ni\n0.280564 0.224581 0.444017 Ni\n0.280564 0.836547 0.055983 Ni\n0.286043 0.220491 0.065552 Ni\n0.654938 0.220491 0.434448 Ni\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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"volume": 440.59423950320036,
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"spacegroup": 74
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{
"id": "mp-756870",
"created_at": "2022-09-04T14:46:22.782846Z",
"structure_string": "Li3 Mn1 Ni4 O8\n1.0\n-0.014659 3.063117 -5.016182\n1.670602 -2.567488 -5.016182\n-5.100576 1.540883 -2.517414\nLi Mn Ni O\n3 1 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.491289 0.265305 0.774016 O\n0.971621 0.263021 0.763020 O\n0.500001 0.734642 0.763020 O\n0.981201 0.750650 0.769449 O\n0.018799 0.249350 0.230551 O\n0.499999 0.265358 0.236980 O\n0.028379 0.736979 0.236980 O\n0.508711 0.734695 0.225984 O\n",
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{
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"structure_string": "Mn12 O7 F17\n1.0\n4.817043 0.000000 0.000000\n0.374621 5.858947 0.000000\n0.022889 0.171427 15.713419\nMn O F\n12 7 17\ndirect\n0.961887 0.162404 0.589273 Mn\n0.000277 0.841395 0.755519 Mn\n0.033667 0.190260 0.926867 Mn\n0.967884 0.175247 0.250635 Mn\n0.991572 0.855866 0.412834 Mn\n0.980082 0.857689 0.079945 Mn\n0.525139 0.329124 0.420487 Mn\n0.519105 0.336225 0.080122 Mn\n0.504897 0.343306 0.749082 Mn\n0.482972 0.635815 0.911792 Mn\n0.506247 0.650035 0.580960 Mn\n0.499923 0.642419 0.245899 Mn\n0.766103 0.121655 0.695372 O\n0.780888 0.126411 0.358503 O\n0.799024 0.131527 0.028593 O\n0.714372 0.372496 0.527521 O\n0.706100 0.375737 0.188803 O\n0.311152 0.393431 0.974097 O\n0.288954 0.596805 0.806566 O\n0.750377 0.859196 0.865090 F\n0.762415 0.879581 0.524486 F\n0.763191 0.876467 0.189919 F\n0.753002 0.365688 0.851861 F\n0.741602 0.614605 0.692744 F\n0.733364 0.620893 0.358002 F\n0.729165 0.630498 0.017375 F\n0.265293 0.390955 0.644195 F\n0.269733 0.610623 0.466201 F\n0.255408 0.614911 0.132186 F\n0.277386 0.380344 0.315562 F\n0.238446 0.106547 0.813601 F\n0.213191 0.116759 0.484158 F\n0.220607 0.892799 0.636821 F\n0.240128 0.889154 0.977598 F\n0.218585 0.121299 0.147901 F\n0.227862 0.891831 0.299429 F\n",
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{
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"structure_string": "Nd4 Al6 Ge8\n1.0\n2.961901 -7.605592 0.000000\n2.961901 7.605592 0.000000\n0.000000 0.000000 8.185939\nNd Al Ge\n4 6 8\ndirect\n0.614968 0.385032 0.920234 Nd\n0.385032 0.614968 0.079766 Nd\n0.885032 0.114968 0.420234 Nd\n0.114968 0.885032 0.579766 Nd\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.532019 0.967981 0.750000 Al\n0.967981 0.532019 0.250000 Al\n0.467981 0.032019 0.250000 Al\n0.032019 0.467981 0.750000 Al\n0.701266 0.798734 0.750000 Ge\n0.798734 0.701266 0.250000 Ge\n0.298734 0.201266 0.250000 Ge\n0.201266 0.298734 0.750000 Ge\n0.685074 0.314926 0.552212 Ge\n0.314926 0.685074 0.447788 Ge\n0.814926 0.185074 0.052212 Ge\n0.185074 0.814926 0.947788 Ge\n",
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{
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"updated_at": "2021-11-28T01:37:29.918000Z",
"spacegroup": 12
},
{
"id": "mp-1202624",
"created_at": "2022-09-04T14:46:22.797260Z",
"structure_string": "Ca20 P12 O52\n1.0\n6.927797 0.000000 0.000000\n0.000000 9.530495 0.000000\n0.000000 9.528447 16.514080\nCa P O\n20 12 52\ndirect\n0.503025 0.832712 0.912806 Ca\n0.003025 0.167288 0.587194 Ca\n0.496975 0.167288 0.087194 Ca\n0.996975 0.832712 0.412806 Ca\n0.999743 0.835195 0.920659 Ca\n0.499743 0.164805 0.579341 Ca\n0.000257 0.164805 0.079341 Ca\n0.500257 0.835195 0.420659 Ca\n0.744814 0.249657 0.251875 Ca\n0.244814 0.750343 0.248125 Ca\n0.255186 0.750343 0.748125 Ca\n0.755186 0.249657 0.751875 Ca\n0.259527 0.254327 0.874372 Ca\n0.759527 0.745673 0.625628 Ca\n0.740473 0.745673 0.125628 Ca\n0.240473 0.254327 0.374372 Ca\n0.242513 0.495381 0.126488 Ca\n0.742513 0.504619 0.373512 Ca\n0.757487 0.504619 0.873512 Ca\n0.257487 0.495381 0.626488 Ca\n0.745260 0.469300 0.065805 P\n0.245260 0.530700 0.434195 P\n0.254740 0.530700 0.934195 P\n0.754740 0.469300 0.565805 P\n0.744788 0.897110 0.235501 P\n0.244788 0.102890 0.264499 P\n0.255212 0.102890 0.764499 P\n0.755212 0.897110 0.735501 P\n0.247197 0.869618 0.050891 P\n0.747197 0.130382 0.449109 P\n0.752803 0.130382 0.949109 P\n0.252803 0.869618 0.550891 P\n0.739635 0.654860 0.007740 O\n0.239635 0.345140 0.492260 O\n0.260365 0.345140 0.992260 O\n0.760365 0.654860 0.507740 O\n0.241517 0.171701 0.171547 O\n0.741517 0.828299 0.328453 O\n0.758483 0.828299 0.828453 O\n0.258483 0.171701 0.671547 O\n0.753833 0.014664 0.913886 O\n0.253833 0.985336 0.586114 O\n0.246167 0.985336 0.086114 O\n0.746167 0.014664 0.413886 O\n0.761392 0.376768 0.017641 O\n0.261392 0.623232 0.482359 O\n0.238608 0.623232 0.982359 O\n0.738608 0.376768 0.517641 O\n0.754598 0.086029 0.188668 O\n0.254598 0.913971 0.311332 O\n0.245402 0.913971 0.811332 O\n0.745402 0.086029 0.688668 O\n0.272426 0.965007 0.956911 O\n0.772426 0.034993 0.543089 O\n0.727574 0.034993 0.043089 O\n0.227574 0.965007 0.456911 O\n0.559599 0.406752 0.118512 O\n0.059599 0.593248 0.381488 O\n0.440401 0.593248 0.881488 O\n0.940401 0.406752 0.618512 O\n0.561336 0.847303 0.206629 O\n0.061336 0.152697 0.293371 O\n0.438664 0.152697 0.793371 O\n0.938664 0.847303 0.706629 O\n0.054783 0.773855 0.068286 O\n0.554783 0.226145 0.431714 O\n0.945217 0.226145 0.931714 O\n0.445217 0.773855 0.568286 O\n0.919611 0.421044 0.124580 O\n0.419611 0.578956 0.375420 O\n0.080389 0.578956 0.875420 O\n0.580389 0.421044 0.624580 O\n0.921767 0.833293 0.209579 O\n0.421767 0.166707 0.290421 O\n0.078233 0.166707 0.790421 O\n0.578233 0.833293 0.709579 O\n0.413921 0.744750 0.088738 O\n0.913921 0.255250 0.411262 O\n0.586079 0.255250 0.911262 O\n0.086079 0.744750 0.588738 O\n0.712333 0.497963 0.251126 O\n0.212333 0.502037 0.248874 O\n0.287667 0.502037 0.748874 O\n0.787667 0.497963 0.751126 O\n",
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"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Ca-O-P",
"density": 3.053829725000214,
"density_atomic": 0.07703964815735477,
"volume": 1090.3476587591442,
"volume_molar": 7.816936998076207,
"formula_full": "Ca20 P12 O52",
"formula_reduced": "Ca5P3O13",
"formula_anonymous": "A3B5C13",
"energy": -634.80265821,
"energy_per_atom": -7.5571745025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.07865821,
"band_gap": 0.5317000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0022234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.257000Z",
"spacegroup": 14
},
{
"id": "mp-1234941",
"created_at": "2022-09-04T14:46:18.968942Z",
"structure_string": "Ba2 Ca1 V2 Si4 O14\n1.0\n-0.657473 -0.225040 6.274993\n7.520078 0.339908 -0.826882\n0.665230 7.697322 -3.436726\nBa Ca V Si O\n2 1 2 4 14\ndirect\n0.800974 0.733626 0.628501 Ba\n0.219850 0.287303 0.423953 Ba\n0.002740 0.857420 0.192400 Ca\n0.338180 0.704177 0.095852 V\n0.984353 0.187757 0.847946 V\n0.335633 0.553694 0.783115 Si\n0.656243 0.458915 0.213313 Si\n0.424201 0.986234 0.813151 Si\n0.615446 0.023390 0.237373 Si\n0.069658 0.442498 0.749670 O\n0.509333 0.529477 0.304060 O\n0.202358 0.092304 0.761075 O\n0.409354 0.892903 0.286938 O\n0.502425 0.548931 0.005456 O\n0.553930 0.938958 0.040197 O\n0.031204 0.737350 0.979672 O\n0.053465 0.159394 0.076504 O\n0.309736 0.776289 0.745483 O\n0.601660 0.238182 0.211281 O\n0.466169 0.503906 0.678147 O\n0.933795 0.541964 0.293603 O\n0.625803 0.074481 0.740292 O\n0.879489 0.980847 0.368577 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.06521181297428352,
"volume": 352.69683437677344,
"volume_molar": 9.234739053144942,
"formula_full": "Ba2 Ca1 V2 Si4 O14",
"formula_reduced": "Ba2CaV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -184.81228572,
"energy_per_atom": -8.035316770434783,
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"updated_at": "2021-11-28T01:37:22.818000Z",
"spacegroup": 1
}
]
}