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{
"id": "mp-1062988",
"created_at": "2022-09-04T14:39:18.873736Z",
"structure_string": "Th1 Fe2\n1.0\n-1.772233 1.772233 4.601395\n1.772233 -1.772233 4.601395\n1.772233 1.772233 -4.601395\nTh Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n",
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{
"id": "mp-1199533",
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"structure_string": "Pb14 Br4 O16\n1.0\n-5.993454 -0.031245 0.000000\n3.023780 6.678202 0.000000\n0.000000 0.000000 -20.019475\nPb Br O\n14 4 16\ndirect\n0.361239 0.450202 0.032287 Pb\n0.638761 0.549798 0.532287 Pb\n0.701110 0.146925 0.997915 Pb\n0.298890 0.853075 0.497915 Pb\n0.182257 0.122905 0.870738 Pb\n0.817743 0.877095 0.370738 Pb\n0.867758 0.477218 0.863422 Pb\n0.132242 0.522782 0.363422 Pb\n0.821295 0.342588 0.162578 Pb\n0.178705 0.657412 0.662578 Pb\n0.137347 0.050392 0.156617 Pb\n0.862653 0.949608 0.656617 Pb\n0.482201 0.713523 0.225175 Pb\n0.517799 0.286477 0.725175 Pb\n0.975725 0.711062 0.058259 Br\n0.024275 0.288938 0.558259 Br\n0.531454 0.816731 0.919907 Br\n0.468546 0.183269 0.419907 Br\n0.977056 0.203290 0.075929 O\n0.022944 0.796710 0.575929 O\n0.502972 0.207689 0.077879 O\n0.497028 0.792311 0.577879 O\n0.536786 0.300593 0.935898 O\n0.463214 0.699407 0.435898 O\n0.022417 0.304886 0.935175 O\n0.977583 0.695114 0.435175 O\n0.227758 0.764963 0.285443 O\n0.772242 0.235037 0.785443 O\n0.644545 0.616570 0.302926 O\n0.355455 0.383430 0.802926 O\n0.746984 0.003017 0.197002 O\n0.253016 0.996983 0.697002 O\n0.289886 0.460238 0.163880 O\n0.710114 0.539762 0.663880 O\n",
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"spacegroup": 4
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{
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"created_at": "2022-09-04T14:39:18.171815Z",
"structure_string": "Ce1 In1 Cu1 Ag1\n1.0\n0.000000 3.479164 3.479164\n3.479164 0.000000 3.479164\n3.479164 3.479164 0.000000\nCe In Cu Ag\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Ag\n",
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{
"id": "mp-1207769",
"created_at": "2022-09-04T14:39:18.175986Z",
"structure_string": "Yb12 Ga19 Au25\n1.0\n4.571365 0.000000 0.000000\n0.000000 13.255641 0.000000\n0.000000 0.000000 18.528605\nYb Ga Au\n12 19 25\ndirect\n0.000000 0.293291 0.246348 Yb\n0.000000 0.706709 0.246348 Yb\n0.000000 0.000000 0.260385 Yb\n0.500000 0.500000 0.505132 Yb\n0.500000 0.500000 0.007693 Yb\n0.500000 0.207048 0.509856 Yb\n0.500000 0.792952 0.509856 Yb\n0.500000 0.202340 0.006272 Yb\n0.500000 0.797660 0.006272 Yb\n0.000000 0.000000 0.753288 Yb\n0.000000 0.298012 0.748352 Yb\n0.000000 0.701988 0.748352 Yb\n0.500000 0.000000 0.915262 Ga\n0.000000 0.325882 0.073375 Ga\n0.000000 0.674118 0.073375 Ga\n0.000000 0.148071 0.898314 Ga\n0.000000 0.851929 0.898314 Ga\n0.500000 0.500000 0.245141 Ga\n0.500000 0.166480 0.680507 Ga\n0.500000 0.833520 0.680507 Ga\n0.500000 0.166368 0.329429 Ga\n0.500000 0.833632 0.329429 Ga\n0.500000 0.000000 0.091371 Ga\n0.000000 0.138704 0.114375 Ga\n0.000000 0.861296 0.114375 Ga\n0.000000 0.000000 0.508619 Ga\n0.500000 0.348087 0.861432 Ga\n0.500000 0.651913 0.861432 Ga\n0.000000 0.500000 0.845847 Ga\n0.000000 0.332109 0.421097 Ga\n0.000000 0.667891 0.421097 Ga\n0.000000 0.348164 0.935721 Au\n0.000000 0.651836 0.935721 Au\n0.500000 0.142365 0.192128 Au\n0.500000 0.857635 0.192128 Au\n0.500000 0.152147 0.819953 Au\n0.500000 0.847853 0.819953 Au\n0.500000 0.365619 0.355066 Au\n0.500000 0.634381 0.355066 Au\n0.500000 0.360524 0.140031 Au\n0.500000 0.639476 0.140031 Au\n0.000000 0.500000 0.157422 Au\n0.500000 0.500000 0.769730 Au\n0.500000 0.364418 0.646614 Au\n0.500000 0.635582 0.646614 Au\n0.000000 0.500000 0.339513 Au\n0.500000 0.000000 0.414772 Au\n0.000000 0.135250 0.399662 Au\n0.000000 0.864750 0.399662 Au\n0.000000 0.135119 0.618820 Au\n0.000000 0.864881 0.618820 Au\n0.000000 0.347840 0.556805 Au\n0.000000 0.652160 0.556805 Au\n0.000000 0.500000 0.667272 Au\n0.000000 0.000000 0.002967 Au\n0.500000 0.000000 0.592376 Au\n",
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"elements": [
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"density": 12.312999767676803,
"density_atomic": 0.049876810260392916,
"volume": 1122.7662656781702,
"volume_molar": 12.074029450881245,
"formula_full": "Yb12 Ga19 Au25",
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"energy": -194.10422953,
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"updated_at": "2021-11-28T01:34:31.396000Z",
"spacegroup": 25
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{
"id": "mp-1214048",
"created_at": "2022-09-04T14:39:18.189656Z",
"structure_string": "Ca8 Pd2\n1.0\n0.000000 5.836637 5.836637\n5.836637 0.000000 5.836637\n5.836637 5.836637 0.000000\nCa Pd\n8 2\ndirect\n0.384119 0.384119 0.384119 Ca\n0.384119 0.384119 0.847642 Ca\n0.384119 0.847642 0.384119 Ca\n0.865881 0.865881 0.402358 Ca\n0.865881 0.865881 0.865881 Ca\n0.847642 0.384119 0.384119 Ca\n0.865881 0.402358 0.865881 Ca\n0.402358 0.865881 0.865881 Ca\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 10,
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"elements": [
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"volume": 397.6656214214362,
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"formula_full": "Ca8 Pd2",
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{
"id": "mp-1035209",
"created_at": "2022-09-04T14:39:18.193299Z",
"structure_string": "Mg14 V1 Zn1 O16\n1.0\n8.549391 0.000000 0.000000\n0.000000 8.554591 0.000000\n0.000000 0.000000 4.280836\nMg V Zn O\n14 1 1 16\ndirect\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.249000 0.500000 Mg\n0.000000 0.751000 0.500000 Mg\n0.500000 0.249967 0.500000 Mg\n0.500000 0.750033 0.500000 Mg\n0.249816 -0.000000 0.500000 Mg\n0.250783 0.500000 0.500000 Mg\n0.750184 -0.000000 0.500000 Mg\n0.749217 0.500000 0.500000 Mg\n0.250331 0.249462 -0.000000 Mg\n0.250331 0.750538 -0.000000 Mg\n0.749669 0.249462 0.000000 Mg\n0.749669 0.750538 -0.000000 Mg\n0.000000 0.500000 -0.000000 V\n0.000000 -0.000000 -0.000000 Zn\n0.254138 -0.000000 -0.000000 O\n0.255105 0.500000 0.000000 O\n0.745862 -0.000000 0.000000 O\n0.744895 0.500000 -0.000000 O\n0.249152 0.250048 0.500000 O\n0.249152 0.749952 0.500000 O\n0.750848 0.250048 0.500000 O\n0.750848 0.749952 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.247781 -0.000000 O\n0.000000 0.752219 0.000000 O\n0.500000 0.249843 -0.000000 O\n0.500000 0.750157 -0.000000 O\n",
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{
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"structure_string": "Ba1 Sr1 Ce1 Sn1 O6\n1.0\n0.000000 -4.301462 -4.301462\n4.301462 0.000000 -4.301462\n4.301462 -4.301462 0.000000\nBa Sr Ce Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.741921 0.258079 0.258079 O\n0.258079 0.741921 0.741921 O\n0.741921 0.258079 0.741921 O\n0.258079 0.741921 0.258079 O\n0.741921 0.741921 0.258079 O\n0.258079 0.258079 0.741921 O\n",
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"formula_full": "Ba1 Sr1 Ce1 Sn1 O6",
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{
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"structure_string": "Rb1\n1.0\n-2.468885 2.468885 3.730519\n2.468885 -2.468885 3.730519\n2.468885 2.468885 -3.730519\nRb\n1\ndirect\n0.000000 0.000000 0.000000 Rb\n",
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{
"id": "mp-754330",
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"structure_string": "Li8 Mn4 Sn4 O16\n1.0\n5.324377 -1.712974 2.638447\n1.766981 8.779013 5.361310\n-5.324376 -1.564833 2.728914\nLi Mn Sn O\n8 4 4 16\ndirect\n0.249999 0.500005 0.749997 Li\n0.750003 0.500005 0.250002 Li\n0.499997 0.999998 0.499998 Li\n0.000002 0.999998 0.000004 Li\n0.374998 0.750001 0.125003 Li\n0.875002 0.750001 0.624998 Li\n0.625000 0.250001 0.875000 Li\n0.125000 0.250001 0.375000 Li\n0.999974 0.999990 0.500007 Mn\n0.249999 0.499992 0.249959 Mn\n0.500021 0.999986 0.000020 Mn\n0.750005 0.500010 0.749995 Mn\n0.875005 0.750000 0.125007 Sn\n0.374997 0.750001 0.624996 Sn\n0.125004 0.249999 0.875008 Sn\n0.625006 0.249999 0.375003 Sn\n0.799262 0.131541 0.200759 O\n0.299241 0.131541 0.700739 O\n0.049259 0.631539 0.950765 O\n0.549236 0.631537 0.450738 O\n0.200737 0.868463 0.799238 O\n0.700762 0.868464 0.299261 O\n0.450738 0.368460 0.549243 O\n0.950755 0.368459 0.049260 O\n0.687215 0.866476 0.812787 O\n0.187208 0.866483 0.312789 O\n0.937211 0.366475 0.562788 O\n0.437209 0.366478 0.062792 O\n0.312788 0.133527 0.187213 O\n0.812792 0.133524 0.687211 O\n0.562787 0.633527 0.937213 O\n0.062789 0.633518 0.437209 O\n",
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{
"id": "mp-674490",
"created_at": "2022-09-04T14:39:19.406453Z",
"structure_string": "Fe2 Sb2 O8\n1.0\n0.000000 4.707034 -0.089666\n-3.122822 -0.089658 4.707458\n3.122821 -0.089658 4.707457\nFe Sb O\n2 2 8\ndirect\n0.500000 0.499998 0.000000 Fe\n0.500000 0.999998 0.500002 Fe\n0.000000 0.000001 0.000000 Sb\n0.000000 0.500001 0.500000 Sb\n0.304327 0.152177 0.152180 O\n0.304326 0.652180 0.652176 O\n0.695673 0.347821 0.347823 O\n0.695673 0.847824 0.847821 O\n0.807206 0.846448 0.346447 O\n0.807205 0.346448 0.846447 O\n0.192794 0.153553 0.653552 O\n0.192795 0.653553 0.153552 O\n",
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{
"id": "mp-1043195",
"created_at": "2022-09-04T14:39:18.191514Z",
"structure_string": "V4 Ge8 O24\n1.0\n1.535739 6.531204 0.772675\n-5.243325 -0.082499 5.437787\n5.629488 0.089211 8.058521\nV Ge O\n4 8 24\ndirect\n0.898202 0.175847 0.925595 V\n0.101633 0.824217 0.074498 V\n0.898237 0.675409 0.426500 V\n0.102195 0.324065 0.573807 V\n0.383967 0.720221 0.489074 Ge\n0.383790 0.220226 0.989003 Ge\n0.790699 0.942713 0.673817 Ge\n0.791311 0.442795 0.173442 Ge\n0.616298 0.279755 0.510835 Ge\n0.616090 0.779813 0.011064 Ge\n0.209205 0.057163 0.326248 Ge\n0.208520 0.557280 0.826577 Ge\n0.388078 0.945923 0.401406 O\n0.387660 0.445934 0.901430 O\n0.653607 0.283552 0.328042 O\n0.652284 0.783757 0.828218 O\n0.612047 0.054097 0.598556 O\n0.612102 0.554081 0.098621 O\n0.347660 0.216134 0.171817 O\n0.346411 0.716384 0.671957 O\n0.079589 0.193561 0.435198 O\n0.078787 0.693539 0.935484 O\n0.371266 0.330823 0.589623 O\n0.371062 0.831023 0.089909 O\n0.920596 0.806699 0.564664 O\n0.921103 0.306582 0.064511 O\n0.628968 0.669251 0.410152 O\n0.628833 0.169153 0.909959 O\n0.175462 0.576400 0.462280 O\n0.175289 0.076442 0.962453 O\n0.961307 0.104995 0.719463 O\n0.961236 0.605445 0.219722 O\n0.824838 0.423467 0.537678 O\n0.824617 0.923659 0.037534 O\n0.038474 0.895067 0.280549 O\n0.038575 0.394530 0.780318 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Ge",
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],
"chemical_system": "Ge-O-V",
"density": 4.093721156808591,
"density_atomic": 0.07592850589340974,
"volume": 474.1302304899515,
"volume_molar": 7.9313305182825875,
"formula_full": "V4 Ge8 O24",
"formula_reduced": "V(GeO3)2",
"formula_anonymous": "AB2C6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -246.70825626000004,
"band_gap": 1.6478000000000002,
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"is_magnetic": true,
"total_magnetization": 4.0014489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.829000Z",
"spacegroup": 15
},
{
"id": "mp-774923",
"created_at": "2022-09-04T14:39:18.200214Z",
"structure_string": "Fe3 Ni2 Te1 P6 O24\n1.0\n7.342792 -4.337285 0.000000\n7.342792 4.337285 0.000000\n4.780819 0.000000 7.062040\nFe Ni Te P O\n3 2 1 6 24\ndirect\n0.855129 0.855129 0.855129 Fe\n0.644829 0.644829 0.644829 Fe\n0.356505 0.356505 0.356505 Fe\n0.994654 0.994654 0.994654 Ni\n0.500839 0.500839 0.500839 Ni\n0.144026 0.144026 0.144026 Te\n0.047148 0.743963 0.461052 P\n0.743963 0.461052 0.047148 P\n0.461052 0.047148 0.743963 P\n0.554442 0.948661 0.254025 P\n0.254025 0.554442 0.948661 P\n0.948661 0.254025 0.554442 P\n0.496214 0.891044 0.681341 O\n0.891044 0.681341 0.496214 O\n0.746027 0.939329 0.091378 O\n0.681341 0.496214 0.891044 O\n0.398590 0.975265 0.185696 O\n0.565374 0.753238 0.410271 O\n0.091378 0.746027 0.939329 O\n0.410271 0.565374 0.753238 O\n0.004551 0.821192 0.609347 O\n0.753238 0.410271 0.565374 O\n0.056398 0.908113 0.256371 O\n0.821192 0.609347 0.004551 O\n0.185696 0.398590 0.975265 O\n0.939329 0.091378 0.746027 O\n0.245708 0.592083 0.439728 O\n0.975265 0.185696 0.398590 O\n0.592083 0.439728 0.245708 O\n0.908113 0.256371 0.056398 O\n0.439728 0.245708 0.592083 O\n0.609347 0.004551 0.821192 O\n0.316947 0.498810 0.111711 O\n0.256371 0.056398 0.908113 O\n0.111711 0.316947 0.498810 O\n0.498810 0.111711 0.316947 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Ni",
"Te",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P-Te",
"density": 3.6264022827915436,
"density_atomic": 0.08003190336004894,
"volume": 449.8206151369732,
"volume_molar": 7.52467516973511,
"formula_full": "Fe3 Ni2 Te1 P6 O24",
"formula_reduced": "Fe3Ni2Te(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -270.70096455,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -242.36296455,
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"updated_at": "2021-11-28T01:34:31.443000Z",
"spacegroup": 146
}
]
}