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{
"id": "mp-1228860",
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"structure_string": "Ba4 Cr13 O28\n1.0\n-2.931716 -5.077881 0.000000\n-2.962735 1.710536 9.346225\n-8.799963 5.080662 0.036507\nBa Cr O\n4 13 28\ndirect\n0.500000 0.120751 0.794701 Ba\n0.000000 0.127048 0.289926 Ba\n0.500000 0.865044 0.233941 Ba\n0.000000 0.867540 0.695510 Ba\n0.000000 0.740452 0.434030 Cr\n0.500000 0.725565 0.915138 Cr\n0.000000 0.282408 0.572305 Cr\n0.500000 0.281657 0.072879 Cr\n0.257015 0.503416 0.746119 Cr\n0.748632 0.499524 0.249781 Cr\n0.500000 0.505753 0.499878 Cr\n0.000000 0.499702 0.999239 Cr\n0.251368 0.499524 0.249781 Cr\n0.742985 0.503416 0.746119 Cr\n0.000000 0.811760 0.062283 Cr\n0.500000 0.183541 0.439509 Cr\n0.000000 0.189606 0.936652 Cr\n0.758802 0.145759 0.537619 O\n0.255976 0.145440 0.037134 O\n0.241198 0.145759 0.537619 O\n0.744024 0.145440 0.037134 O\n0.000000 0.147660 0.779619 O\n0.500000 0.144212 0.281320 O\n0.215698 0.852882 0.448709 O\n0.744060 0.852777 0.965245 O\n0.784302 0.852882 0.448709 O\n0.255940 0.852777 0.965245 O\n0.000000 0.849902 0.219970 O\n0.500000 0.860495 0.749344 O\n0.740305 0.611969 0.379121 O\n0.246068 0.615057 0.873246 O\n0.259695 0.611969 0.379121 O\n0.753932 0.615057 0.873246 O\n0.000000 0.616869 0.627041 O\n0.500000 0.614147 0.132733 O\n0.263737 0.386804 0.623247 O\n0.761811 0.382869 0.126665 O\n0.736263 0.386804 0.623247 O\n0.238189 0.382869 0.126665 O\n0.000000 0.386754 0.364792 O\n0.500000 0.384577 0.863192 O\n0.500000 0.609620 0.627596 O\n0.000000 0.610872 0.129070 O\n0.500000 0.386607 0.371970 O\n0.000000 0.390846 0.868131 O\n",
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{
"id": "mp-1178600",
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"structure_string": "Zr2 N4\n1.0\n3.792659 0.000000 0.000000\n0.000000 4.171062 0.000000\n0.000000 0.000000 4.370083\nZr N\n2 4\ndirect\n0.500000 0.249636 0.000000 Zr\n0.000000 0.750364 0.500000 Zr\n0.500000 0.499716 0.500000 N\n0.000000 0.500284 0.000000 N\n0.500000 0.146759 0.500000 N\n0.000000 0.853241 0.000000 N\n",
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"volume": 69.13216020547368,
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"formula_full": "Zr2 N4",
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{
"id": "mp-1058499",
"created_at": "2022-09-04T14:48:18.633967Z",
"structure_string": "Rb1 P1\n1.0\n-2.429432 2.548237 3.527276\n2.429432 -2.548237 3.527276\n2.429432 2.548237 -3.527276\nRb P\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 P\n",
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"formula_full": "Rb1 P1",
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"energy": -5.13849561,
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{
"id": "mp-20253",
"created_at": "2022-09-04T14:48:18.634910Z",
"structure_string": "In6 Sb6\n1.0\n3.039144 -3.178598 0.000000\n3.039144 3.178598 0.000000\n0.000000 0.000000 18.016548\nIn Sb\n6 6\ndirect\n0.079671 0.920329 0.750000 In\n0.920329 0.079671 0.250000 In\n0.413844 0.586156 0.910231 In\n0.586156 0.413844 0.410231 In\n0.586156 0.413844 0.089769 In\n0.413844 0.586156 0.589769 In\n0.577243 0.422757 0.750000 Sb\n0.422757 0.577243 0.250000 Sb\n0.918760 0.081240 0.923926 Sb\n0.081240 0.918760 0.423926 Sb\n0.081240 0.918760 0.076074 Sb\n0.918760 0.081240 0.576074 Sb\n",
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"elements": [
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"density": 6.771521178648208,
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"volume": 348.08752798719155,
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"formula_full": "In6 Sb6",
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{
"id": "mp-773711",
"created_at": "2022-09-04T14:48:18.651169Z",
"structure_string": "Ti4 Sb2 P6 O24\n1.0\n7.832928 -4.346538 0.000000\n7.832928 4.346538 0.000000\n5.421009 0.000000 7.131607\nTi Sb P O\n4 2 6 24\ndirect\n0.148029 0.148029 0.148029 Ti\n0.351971 0.351971 0.351971 Ti\n0.648029 0.648029 0.648029 Ti\n0.851971 0.851971 0.851971 Ti\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.459201 0.750000 0.040799 P\n0.750000 0.040799 0.459201 P\n0.040799 0.459201 0.750000 P\n0.959201 0.540799 0.250000 P\n0.250000 0.959201 0.540799 P\n0.540799 0.250000 0.959201 P\n0.505053 0.300558 0.117375 O\n0.117375 0.505053 0.300558 O\n0.269809 0.918552 0.062588 O\n0.300558 0.117375 0.505053 O\n0.617375 0.800558 0.005053 O\n0.437412 0.581448 0.230191 O\n0.918552 0.062588 0.269809 O\n0.581448 0.230191 0.437412 O\n0.994947 0.382625 0.199442 O\n0.230191 0.437412 0.581448 O\n0.937412 0.730191 0.081448 O\n0.199442 0.994947 0.382625 O\n0.800558 0.005053 0.617375 O\n0.062588 0.269809 0.918552 O\n0.769809 0.562588 0.418552 O\n0.005053 0.617375 0.800558 O\n0.418552 0.769809 0.562588 O\n0.081448 0.937412 0.730191 O\n0.562588 0.418552 0.769809 O\n0.382625 0.199442 0.994947 O\n0.699442 0.882625 0.494947 O\n0.730191 0.081448 0.937412 O\n0.882625 0.494947 0.699442 O\n0.494947 0.699442 0.882625 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "O-P-Sb-Ti",
"density": 3.435980575876124,
"density_atomic": 0.07413400912234648,
"volume": 485.6070840656639,
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"formula_full": "Ti4 Sb2 P6 O24",
"formula_reduced": "Ti2Sb(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -289.57012365,
"energy_per_atom": -8.043614545833334,
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"spacegroup": 167
},
{
"id": "mp-1187081",
"created_at": "2022-09-04T14:48:18.681945Z",
"structure_string": "Si1 Sn3\n1.0\n4.889904 0.000000 0.000000\n-2.072728 4.553863 0.000000\n-1.812027 -1.859236 4.537675\nSi Sn\n1 3\ndirect\n0.000000 0.500000 0.000000 Si\n0.506749 0.752962 0.772589 Sn\n0.493251 0.247038 0.227411 Sn\n0.000000 0.000000 0.500000 Sn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Si-Sn",
"density": 6.314083156213393,
"density_atomic": 0.03958642746084164,
"volume": 101.04473317165954,
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"formula_full": "Si1 Sn3",
"formula_reduced": "SiSn3",
"formula_anonymous": "AB3",
"energy": -16.1683988,
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"updated_at": "2021-11-28T01:38:48.946000Z",
"spacegroup": 2
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{
"id": "mp-754697",
"created_at": "2022-09-04T14:48:18.685710Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.534585 0.346423 -0.069383\n0.959220 5.045043 -0.584768\n-0.807101 0.566077 14.826825\nLi Co P O\n4 4 4 16\ndirect\n0.741073 0.281066 0.004740 Li\n0.241007 0.281088 0.504708 Li\n0.758977 0.718957 0.495299 Li\n0.258941 0.718863 0.995247 Li\n0.633978 0.231642 0.699850 Co\n0.366011 0.768374 0.300145 Co\n0.133954 0.231418 0.199921 Co\n0.866034 0.768582 0.800065 Co\n0.719568 0.192902 0.370276 P\n0.219637 0.192954 0.870268 P\n0.780338 0.807027 0.129729 P\n0.280451 0.807129 0.629730 P\n0.459262 0.383435 0.314986 O\n0.959289 0.383673 0.815066 O\n0.040665 0.616341 0.184949 O\n0.540746 0.616584 0.685022 O\n0.506037 0.918123 0.192486 O\n0.006225 0.918310 0.692488 O\n0.993844 0.081795 0.307528 O\n0.493909 0.081855 0.807501 O\n0.682723 0.661380 0.043607 O\n0.182950 0.661227 0.543636 O\n0.817002 0.338774 0.456390 O\n0.317320 0.338554 0.956389 O\n0.599604 0.953159 0.396440 O\n0.099653 0.953144 0.896357 O\n0.900308 0.046843 0.103639 O\n0.400493 0.046800 0.603540 O\n",
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"formula_full": "Li4 Co4 P4 O16",
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{
"id": "mp-865381",
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"structure_string": "Tm2 Ir1 Ru1\n1.0\n0.000000 3.370356 3.370356\n3.370356 0.000000 3.370356\n3.370356 3.370356 0.000000\nTm Ir Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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{
"id": "mp-1017987",
"created_at": "2022-09-04T14:48:18.696028Z",
"structure_string": "Tc3 N1\n1.0\n1.410285 -2.442685 0.000000\n1.410285 2.442685 0.000000\n0.000000 0.000000 7.099200\nTc N\n3 1\ndirect\n0.666667 0.333333 0.500000 Tc\n0.333333 0.666667 0.803722 Tc\n0.333333 0.666667 0.196278 Tc\n0.666667 0.333333 0.000000 N\n",
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{
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"structure_string": "Mg2 Mn2 F10\n1.0\n5.285579 0.000000 0.000000\n-1.829759 4.973889 0.000000\n-1.193634 -2.781190 7.006135\nMg Mn F\n2 2 10\ndirect\n0.723230 0.476985 0.752787 Mg\n0.276770 0.523015 0.247213 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.598724 0.850510 0.250014 F\n0.401276 0.149490 0.749987 F\n0.402024 0.260183 0.369555 F\n0.138743 0.777798 0.123861 F\n0.226922 0.312576 0.056660 F\n0.873171 0.288196 0.436546 F\n0.773078 0.687424 0.943340 F\n0.126829 0.711804 0.563454 F\n0.861257 0.222202 0.876139 F\n0.597976 0.739817 0.630445 F\n",
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{
"id": "mp-1034075",
"created_at": "2022-09-04T14:48:18.618202Z",
"structure_string": "Cs1 Mg14 W1 O16\n1.0\n8.806887 0.000000 0.000000\n0.000000 9.031005 0.000000\n0.000000 0.000000 4.467003\nCs Mg W O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.250430 0.500000 Mg\n0.000000 0.749570 0.500000 Mg\n0.500000 0.251778 0.500000 Mg\n0.500000 0.748222 0.500000 Mg\n0.264928 0.000000 0.500000 Mg\n0.258436 0.500000 0.500000 Mg\n0.735072 0.000000 0.500000 Mg\n0.741564 0.500000 0.500000 Mg\n0.260143 0.248096 0.000000 Mg\n0.260143 0.751904 0.000000 Mg\n0.739857 0.248096 0.000000 Mg\n0.739857 0.751904 0.000000 Mg\n0.000000 0.500000 0.000000 W\n0.287434 0.000000 0.000000 O\n0.254475 0.500000 0.000000 O\n0.712566 0.000000 0.000000 O\n0.745525 0.500000 0.000000 O\n0.250187 0.251382 0.500000 O\n0.250187 0.748618 0.500000 O\n0.749813 0.251382 0.500000 O\n0.749813 0.748618 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 0.274105 0.000000 O\n0.000000 0.725895 0.000000 O\n0.500000 0.262555 0.000000 O\n0.500000 0.737445 0.000000 O\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.7433895,
"band_gap": 0.5058000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.8265378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.138000Z",
"spacegroup": 47
},
{
"id": "mp-1233575",
"created_at": "2022-09-04T14:48:18.623275Z",
"structure_string": "Mg1 V8 O8 F8\n1.0\n-4.909555 -0.026852 -0.020756\n-0.016273 4.945427 -9.474512\n-0.042546 -4.757697 -3.063009\nMg V O F\n1 8 8 8\ndirect\n0.491006 0.857315 0.870603 Mg\n0.475914 0.266601 0.733212 V\n0.512543 0.002000 0.453815 V\n0.528096 0.710590 0.306314 V\n0.493044 0.508525 0.011312 V\n0.978832 0.241849 0.243500 V\n0.009705 0.752945 0.752110 V\n0.987314 0.476810 0.520778 V\n0.017445 0.024454 0.969160 V\n0.806941 0.307639 0.524934 O\n0.800426 0.070106 0.249610 O\n0.652800 0.828183 0.545560 O\n0.715633 0.557020 0.306791 O\n0.310600 0.426050 0.722081 O\n0.346114 0.694356 0.993407 O\n0.188259 0.941367 0.702612 O\n0.189325 0.183635 0.963198 O\n0.825147 0.571441 0.794412 F\n0.827117 0.835985 0.047793 F\n0.667191 0.066498 0.765812 F\n0.689135 0.323338 0.023976 F\n0.328883 0.930859 0.171160 F\n0.304571 0.175471 0.449928 F\n0.182930 0.657815 0.481833 F\n0.184917 0.414147 0.229420 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"V",
"O",
"F"
],
"chemical_system": "F-Mg-O-V",
"density": 3.997832038149824,
"density_atomic": 0.08455623157727966,
"volume": 295.6612367138358,
"volume_molar": 7.122054339065596,
"formula_full": "Mg1 V8 O8 F8",
"formula_reduced": "MgV8(OF)8",
"formula_anonymous": "AB8C8D8",
"energy": -196.79685355,
"energy_per_atom": -7.871874142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.00485355,
"band_gap": 0.5638000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.677000Z",
"spacegroup": 1
}
]
}