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{
"id": "mp-1105144",
"created_at": "2022-09-04T14:41:21.128183Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-6.208808 0.000000 0.000000\n0.000000 -5.751567 0.000000\n3.104404 2.875783 4.359573\nLi V Cu O\n2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.539557 0.789557 0.079115 V\n0.460443 0.210443 0.920885 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.653483 0.656159 0.306967 O\n0.346517 0.343841 0.693033 O\n0.346517 0.849192 0.693033 O\n0.653483 0.150808 0.306967 O\n0.226561 0.272112 0.044224 O\n0.182337 0.727888 0.955776 O\n0.773439 0.727888 0.955776 O\n0.817663 0.272112 0.044224 O\n",
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{
"id": "mp-1105143",
"created_at": "2022-09-04T14:39:11.380928Z",
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"formula_full": "Na2 In2 Ge4 O12",
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"updated_at": "2021-11-28T01:34:37.698000Z",
"spacegroup": 15
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{
"id": "mp-1105142",
"created_at": "2022-09-04T14:42:51.615592Z",
"structure_string": "Tl2 Sb2 P4 Se12\n1.0\n8.087078 0.000000 0.000000\n0.000000 7.040000 0.000000\n0.000000 0.186706 10.195384\nTl Sb P Se\n2 2 4 12\ndirect\n0.780210 0.187092 0.996548 Tl\n0.280210 0.812908 0.003452 Tl\n0.496116 0.315533 0.517004 Sb\n0.996116 0.684467 0.482996 Sb\n0.287863 0.298723 0.806040 P\n0.787863 0.701277 0.193960 P\n0.076452 0.196392 0.676962 P\n0.576452 0.803608 0.323038 P\n0.481058 0.071707 0.241812 Se\n0.981058 0.928293 0.758188 Se\n0.197093 0.157185 0.478070 Se\n0.697093 0.842815 0.521930 Se\n0.484026 0.087479 0.771290 Se\n0.984026 0.912521 0.228710 Se\n0.698248 0.664599 0.998404 Se\n0.198248 0.335401 0.001596 Se\n0.368962 0.560973 0.694064 Se\n0.868962 0.439027 0.305936 Se\n0.881302 0.420940 0.675332 Se\n0.381302 0.579060 0.324668 Se\n",
"nsites": 20,
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"volume": 580.4540941615821,
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"formula_full": "Tl2 Sb2 P4 Se12",
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{
"id": "mp-1105141",
"created_at": "2022-09-04T14:40:40.260829Z",
"structure_string": "Tb2 Tl2 P4 Se12\n1.0\n7.674210 0.000000 0.000000\n0.000000 6.882516 0.000000\n0.000000 0.196029 10.412544\nTb Tl P Se\n2 2 4 12\ndirect\n0.496895 0.283233 0.502214 Tb\n0.996895 0.716767 0.497786 Tb\n0.219270 0.815138 0.992418 Tl\n0.719270 0.184862 0.007582 Tl\n0.227157 0.309760 0.794385 P\n0.727157 0.690240 0.205615 P\n0.008967 0.186961 0.673883 P\n0.508967 0.813039 0.326117 P\n0.437787 0.100431 0.766622 Se\n0.937787 0.899569 0.233378 Se\n0.412703 0.090093 0.246226 Se\n0.912703 0.909907 0.753774 Se\n0.304920 0.566206 0.669870 Se\n0.804920 0.433794 0.330130 Se\n0.134853 0.346359 0.988362 Se\n0.634853 0.653641 0.011638 Se\n0.133896 0.128573 0.482947 Se\n0.633896 0.871427 0.517053 Se\n0.809753 0.423672 0.667725 Se\n0.309753 0.576328 0.332275 Se\n",
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"formula_full": "Tb2 Tl2 P4 Se12",
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"updated_at": "2021-11-28T01:35:04.374000Z",
"spacegroup": 4
},
{
"id": "mp-1105140",
"created_at": "2022-09-04T14:41:48.333636Z",
"structure_string": "Co4 P2 O10\n1.0\n5.358980 -0.000088 -0.000025\n-0.000088 5.359194 -0.000020\n-2.679473 -2.679574 6.253378\nCo P O\n4 2 10\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.624983 0.375016 0.249997 P\n0.375017 0.624984 0.750003 P\n0.797651 0.306775 0.113596 O\n0.306771 0.797654 0.613594 O\n0.306762 0.315984 0.613610 O\n0.315988 0.306765 0.113612 O\n0.202349 0.693225 0.886404 O\n0.693229 0.202346 0.386406 O\n0.693238 0.684016 0.386390 O\n0.684012 0.693235 0.886388 O\n0.125010 0.874987 0.250001 O\n0.874990 0.125013 0.749999 O\n",
"nsites": 16,
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"formula_full": "Co4 P2 O10",
"formula_reduced": "Co2PO5",
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},
{
"id": "mp-1105139",
"created_at": "2022-09-04T14:44:27.352482Z",
"structure_string": "Zr12 Sb4\n1.0\n-5.719655 5.719655 2.858735\n5.719655 -5.719655 2.858735\n5.719655 5.719655 -2.858735\nZr Sb\n12 4\ndirect\n0.319991 0.133255 0.024314 Zr\n0.108941 0.295677 0.975686 Zr\n0.704323 0.680009 0.813264 Zr\n0.866745 0.891059 0.186736 Zr\n0.665472 0.998765 0.618392 Zr\n0.380373 0.047080 0.381608 Zr\n0.952920 0.334528 0.333293 Zr\n0.001235 0.619627 0.666707 Zr\n0.545471 0.947486 0.969005 Zr\n0.978481 0.576465 0.030995 Zr\n0.423535 0.454529 0.402015 Zr\n0.052514 0.021519 0.597985 Zr\n0.235400 0.491141 0.675565 Sb\n0.815577 0.559836 0.324435 Sb\n0.440164 0.764600 0.255741 Sb\n0.508859 0.184423 0.744259 Sb\n",
"nsites": 16,
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"volume": 374.08781083585177,
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"formula_full": "Zr12 Sb4",
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{
"id": "mp-1105138",
"created_at": "2022-09-04T14:43:06.420530Z",
"structure_string": "Sr1 Fe4 Cu3 O12\n1.0\n-3.736599 3.744755 -3.736732\n3.745426 -3.736313 -3.737115\n-3.727860 -3.727575 -3.728288\nSr Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.999998 0.500000 0.000001 Fe\n0.499999 0.499999 0.500000 Fe\n0.500001 0.000002 0.999999 Fe\n0.000003 0.000001 0.499999 Fe\n0.499999 0.999999 0.500002 Cu\n0.500002 0.500000 0.999999 Cu\n0.000000 0.499998 0.499998 Cu\n0.830268 0.514254 0.314608 O\n0.169730 0.485744 0.685393 O\n0.828339 0.145050 0.686529 O\n0.171661 0.854950 0.313471 O\n0.683984 0.169734 0.144865 O\n0.316015 0.830266 0.855137 O\n0.316710 0.171673 0.514864 O\n0.683291 0.828328 0.485134 O\n0.485749 0.316029 0.828845 O\n0.514251 0.683971 0.171155 O\n0.854931 0.683286 0.831578 O\n0.145068 0.316714 0.168421 O\n",
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{
"id": "mp-1105136",
"created_at": "2022-09-04T14:42:03.891553Z",
"structure_string": "Y2 Tl2 P4 Se12\n1.0\n7.662906 0.000000 0.000000\n0.000000 6.871214 0.000000\n0.000000 0.203820 10.360897\nY Tl P Se\n2 2 4 12\ndirect\n0.497953 0.284535 0.501972 Y\n0.997953 0.715465 0.498028 Y\n0.220242 0.816313 0.992314 Tl\n0.720242 0.183687 0.007686 Tl\n0.009180 0.187560 0.675516 P\n0.509180 0.812440 0.324484 P\n0.228078 0.310320 0.795842 P\n0.728078 0.689680 0.204158 P\n0.809511 0.424501 0.669828 Se\n0.309511 0.575499 0.330172 Se\n0.308597 0.568357 0.671988 Se\n0.808597 0.431643 0.328012 Se\n0.133176 0.129442 0.483981 Se\n0.633176 0.870558 0.516019 Se\n0.438758 0.099955 0.767236 Se\n0.938758 0.900045 0.232764 Se\n0.412526 0.091312 0.244279 Se\n0.912526 0.908688 0.755721 Se\n0.136089 0.347193 0.990227 Se\n0.636089 0.652807 0.009773 Se\n",
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{
"id": "mp-1105135",
"created_at": "2022-09-04T14:39:35.008799Z",
"structure_string": "Rb4 Cd4 Ge4 As8\n1.0\n8.269272 0.036134 2.125293\n1.842320 8.017788 2.831424\n0.026798 0.042712 8.925072\nRb Cd Ge As\n4 4 4 8\ndirect\n0.453840 0.765629 0.320994 Rb\n0.546160 0.234371 0.679006 Rb\n0.440038 0.800405 0.813294 Rb\n0.559962 0.199595 0.186706 Rb\n0.994852 0.897186 0.687825 Cd\n0.005148 0.102814 0.312175 Cd\n0.968547 0.819289 0.169485 Cd\n0.031453 0.180711 0.830515 Cd\n0.959199 0.586713 0.597336 Ge\n0.040801 0.413287 0.402664 Ge\n0.152309 0.448762 0.975204 Ge\n0.847691 0.551238 0.024796 Ge\n0.808219 0.871854 0.462467 As\n0.191781 0.128146 0.537533 As\n0.782487 0.406919 0.316632 As\n0.217513 0.593081 0.683368 As\n0.768431 0.864019 0.962566 As\n0.231569 0.135981 0.037434 As\n0.766579 0.448302 0.829822 As\n0.233421 0.551698 0.170178 As\n",
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{
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"created_at": "2022-09-04T14:41:20.619851Z",
"structure_string": "As4 Pd12\n1.0\n-5.062299 5.062299 2.461351\n5.062299 -5.062299 2.461351\n5.062299 5.062299 -2.461351\nAs Pd\n4 12\ndirect\n0.200070 0.440521 0.674832 As\n0.765689 0.525238 0.325168 As\n0.559479 0.234311 0.759550 As\n0.474762 0.799930 0.240450 As\n0.158791 0.126831 0.810701 Pd\n0.316130 0.348089 0.189299 Pd\n0.873169 0.683870 0.031960 Pd\n0.651911 0.841209 0.968040 Pd\n0.343734 0.009686 0.394020 Pd\n0.615666 0.949714 0.605980 Pd\n0.990314 0.384334 0.334048 Pd\n0.050286 0.656266 0.665952 Pd\n0.925319 0.972057 0.393837 Pd\n0.578220 0.531482 0.606163 Pd\n0.027943 0.421780 0.953261 Pd\n0.468518 0.074681 0.046739 Pd\n",
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{
"id": "mp-1105133",
"created_at": "2022-09-04T14:40:17.469856Z",
"structure_string": "Ho3 Si2 Sn3 Rh9\n1.0\n4.909438 -8.503396 0.000000\n4.909438 8.503396 0.000000\n0.000000 0.000000 3.503683\nHo Si Sn Rh\n3 2 3 9\ndirect\n0.400082 0.000000 0.500000 Ho\n0.000000 0.400082 0.500000 Ho\n0.599918 0.599918 0.500000 Ho\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.500000 Si\n0.760614 0.000000 0.500000 Sn\n0.000000 0.760614 0.500000 Sn\n0.239386 0.239386 0.500000 Sn\n0.815919 0.517328 0.000000 Rh\n0.482672 0.298592 0.000000 Rh\n0.701408 0.184081 0.000000 Rh\n0.298592 0.482672 0.000000 Rh\n0.184081 0.701408 0.000000 Rh\n0.517328 0.815919 0.000000 Rh\n0.165456 0.000000 0.000000 Rh\n0.000000 0.165456 0.000000 Rh\n0.834544 0.834544 0.000000 Rh\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ho",
"Si",
"Sn",
"Rh"
],
"chemical_system": "Ho-Rh-Si-Sn",
"density": 10.406142819963916,
"density_atomic": 0.058112550350373514,
"volume": 292.53577579203136,
"volume_molar": 10.362891877384785,
"formula_full": "Ho3 Si2 Sn3 Rh9",
"formula_reduced": "Ho3Si2(SnRh3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -118.05655081,
"energy_per_atom": -6.94450298882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.05655081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.284000Z",
"spacegroup": 189
},
{
"id": "mp-1105132",
"created_at": "2022-09-04T14:39:20.320816Z",
"structure_string": "B1 H2 S3 N3 F4\n1.0\n5.852932 -0.156093 0.633689\n0.824100 7.064881 0.409151\n0.007926 -0.200385 10.329398\nB H S N F\n1 2 3 3 4\ndirect\n0.566316 0.777459 0.240625 B\n0.765123 0.428619 0.116416 H\n0.795780 0.256511 0.993307 H\n0.868884 0.137413 0.351459 S\n0.036839 0.174775 0.146176 S\n0.177537 0.406713 0.329275 S\n0.221834 0.307591 0.191059 N\n0.983112 0.304951 0.412903 N\n0.851518 0.308910 0.073486 N\n0.362434 0.795845 0.180670 F\n0.669250 0.585131 0.226555 F\n0.526008 0.813792 0.373790 F\n0.724565 0.899990 0.177578 F\n",
"nsites": 13,
"nelements": 5,
"elements": [
"B",
"H",
"S",
"N",
"F"
],
"chemical_system": "B-F-H-N-S",
"density": 0.8792189412677649,
"density_atomic": 0.03031777620245957,
"volume": 428.7913438369321,
"volume_molar": 19.86339868658126,
"formula_full": "B1 H2 S3 N3 F4",
"formula_reduced": "BH2S3N3F4",
"formula_anonymous": "AB2C3D3E4",
"energy": -73.96173289,
"energy_per_atom": -5.689364068461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.03073289,
"band_gap": 2.348,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.763000Z",
"spacegroup": 1
}
]
}