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{
"id": "mp-1047430",
"created_at": "2022-09-04T14:47:13.516588Z",
"structure_string": "Ba1 Sb4 O8\n1.0\n3.140934 -5.440257 0.000000\n3.140934 5.440257 0.000000\n0.000000 0.000000 7.123588\nBa Sb O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.722810 Sb\n0.666667 0.333333 0.722810 Sb\n0.333333 0.666667 0.277190 Sb\n0.666667 0.333333 0.277190 Sb\n0.344335 0.344335 0.733158 O\n0.655665 0.000000 0.733158 O\n0.000000 0.655665 0.733158 O\n0.655665 0.655665 0.266842 O\n0.000000 0.344335 0.266842 O\n0.344335 0.000000 0.266842 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"structure_string": "Ca12 Si6 H4 O26\n1.0\n6.892565 0.000000 0.000000\n-0.981479 6.936979 0.000000\n-1.724757 -0.427082 12.863244\nCa Si H O\n12 6 4 26\ndirect\n0.683820 0.808258 0.124249 Ca\n0.809872 0.796224 0.511797 Ca\n0.440055 0.966666 0.678654 Ca\n0.107140 0.527813 0.709079 Ca\n0.918728 0.805355 0.898366 Ca\n0.081272 0.194645 0.101634 Ca\n0.190128 0.203776 0.488203 Ca\n0.892860 0.472187 0.290921 Ca\n0.406478 0.523252 0.296712 Ca\n0.559945 0.033334 0.321346 Ca\n0.593522 0.476748 0.703288 Ca\n0.316180 0.191742 0.875751 Ca\n0.385873 0.711317 0.902003 Si\n0.614127 0.288683 0.097997 Si\n0.285236 0.701062 0.490900 Si\n0.810308 0.284853 0.884356 Si\n0.189692 0.715147 0.115644 Si\n0.714764 0.298938 0.509100 Si\n0.188329 0.027892 0.277203 H\n0.066236 0.117674 0.676681 H\n0.811671 0.972108 0.722797 H\n0.933764 0.882326 0.323319 H\n0.743116 0.150882 0.176167 O\n0.833553 0.485018 0.581984 O\n0.884986 0.489409 0.830819 O\n0.358164 0.633197 0.609752 O\n0.616818 0.185198 0.804701 O\n0.764577 0.839199 0.698367 O\n0.641836 0.366803 0.390248 O\n0.618587 0.488716 0.165599 O\n0.252483 0.664259 0.999828 O\n0.383182 0.814802 0.195299 O\n0.381413 0.511284 0.834401 O\n0.810228 0.793248 0.314802 O\n0.166447 0.514982 0.418016 O\n0.747517 0.335741 0.000172 O\n0.846861 0.127627 0.489054 O\n0.235423 0.160801 0.301633 O\n0.256884 0.849118 0.823833 O\n0.189772 0.206752 0.685198 O\n0.521302 0.217839 0.566533 O\n0.609580 0.806471 0.947415 O\n0.478698 0.782161 0.433467 O\n0.014224 0.851025 0.090273 O\n0.985776 0.148975 0.909727 O\n0.115014 0.510591 0.169181 O\n0.153139 0.872373 0.510946 O\n0.390420 0.193529 0.052585 O\n",
"nsites": 48,
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"density": 2.887446729360763,
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"volume": 615.0377288313729,
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"formula_full": "Ca12 Si6 H4 O26",
"formula_reduced": "Ca6Si3H2O13",
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"energy": -352.03033965000003,
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"spacegroup": 2
},
{
"id": "mp-1096861",
"created_at": "2022-09-04T14:47:04.860892Z",
"structure_string": "Cd1\n1.0\n0.000000 2.265485 2.265485\n2.265485 0.000000 2.265485\n2.265485 2.265485 0.000000\nCd\n1\ndirect\n0.000000 0.000000 0.000000 Cd\n",
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"formula_full": "Cd1",
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"updated_at": "2021-11-28T01:37:56.791000Z",
"spacegroup": 225
},
{
"id": "mp-14824",
"created_at": "2022-09-04T14:47:04.878054Z",
"structure_string": "Sr2 Ho1 Cu3 Pb2 O8\n1.0\n3.828982 0.000000 0.000000\n0.000000 3.828982 0.000000\n0.000000 0.000000 15.991515\nSr Ho Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.000000 0.779283 Sr\n0.000000 0.000000 0.220717 Sr\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.896698 Cu\n0.500000 0.500000 0.103302 Cu\n0.500000 0.500000 0.387463 Pb\n0.500000 0.500000 0.612537 Pb\n0.000000 0.500000 0.909623 O\n0.500000 0.000000 0.090377 O\n0.000000 0.500000 0.090377 O\n0.500000 0.000000 0.909623 O\n0.000000 0.000000 0.383508 O\n0.500000 0.500000 0.749271 O\n0.500000 0.500000 0.250729 O\n0.000000 0.000000 0.616492 O\n",
"nsites": 16,
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"elements": [
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"Pb",
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],
"chemical_system": "Cu-Ho-O-Pb-Sr",
"density": 7.601073405724413,
"density_atomic": 0.0682438820061772,
"volume": 234.4532510409026,
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"formula_full": "Sr2 Ho1 Cu3 Pb2 O8",
"formula_reduced": "Sr2HoCu3(PbO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -100.38038806,
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"updated_at": "2021-11-28T01:37:48.710000Z",
"spacegroup": 123
},
{
"id": "mp-29231",
"created_at": "2022-09-04T14:47:04.928852Z",
"structure_string": "Mo6 S6 Br2\n1.0\n4.468003 -4.808859 0.000000\n4.468003 4.808859 0.000000\n-0.707717 0.000000 6.525895\nMo S Br\n6 6 2\ndirect\n0.549362 0.408263 0.220375 Mo\n0.408263 0.220375 0.549362 Mo\n0.220375 0.549362 0.408263 Mo\n0.450638 0.591737 0.779625 Mo\n0.591737 0.779625 0.450638 Mo\n0.779625 0.450638 0.591737 Mo\n0.717440 0.134475 0.377357 S\n0.134475 0.377357 0.717440 S\n0.377357 0.717440 0.134475 S\n0.282560 0.865525 0.622643 S\n0.865525 0.622643 0.282560 S\n0.622643 0.282560 0.865525 S\n0.190677 0.190677 0.190677 Br\n0.809323 0.809323 0.809323 Br\n",
"nsites": 14,
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"elements": [
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"S",
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],
"chemical_system": "Br-Mo-S",
"density": 5.49408881603104,
"density_atomic": 0.0499232050135049,
"volume": 280.43071345705494,
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"formula_full": "Mo6 S6 Br2",
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"formula_anonymous": "AB3C3",
"energy": -106.85213506,
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"updated_at": "2021-11-28T01:37:54.011000Z",
"spacegroup": 148
},
{
"id": "mp-1228835",
"created_at": "2022-09-04T14:47:04.950884Z",
"structure_string": "Cs1 Hg1 Br2 Cl1\n1.0\n5.655472 0.000000 0.000000\n0.000000 5.655472 0.000000\n0.000000 0.000000 5.490166\nCs Hg Br Cl\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Cl\n",
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"formula_full": "Cs1 Hg1 Br2 Cl1",
"formula_reduced": "CsHgBr2Cl",
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"energy": -13.20773167,
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{
"id": "mp-545622",
"created_at": "2022-09-04T14:47:05.098190Z",
"structure_string": "Zn2 W2 O8\n1.0\n6.674957 3.261162 0.000000\n-6.674957 3.261162 0.000000\n0.000000 3.240249 3.650087\nZn W O\n2 2 8\ndirect\n0.615369 0.384631 0.250000 Zn\n0.384631 0.615369 0.750000 Zn\n0.082706 0.917294 0.250000 W\n0.917294 0.082706 0.750000 W\n0.597041 0.930884 0.785891 O\n0.263736 0.176633 0.739540 O\n0.930884 0.597041 0.285891 O\n0.176633 0.263736 0.239540 O\n0.402959 0.069116 0.214109 O\n0.069116 0.402959 0.714109 O\n0.736264 0.823367 0.260460 O\n0.823367 0.736264 0.760460 O\n",
"nsites": 12,
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"volume": 158.9110353284531,
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"formula_full": "Zn2 W2 O8",
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"spacegroup": 15
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{
"id": "mp-1373655",
"created_at": "2022-09-04T14:47:05.122400Z",
"structure_string": "Ca4 Ta2 Ti2 O12\n1.0\n7.822828 0.000000 0.000000\n0.000000 5.476848 0.000000\n0.000000 0.004695 5.635330\nCa Ta Ti O\n4 2 2 12\ndirect\n0.750000 0.989589 0.043345 Ca\n0.750000 0.511780 0.560799 Ca\n0.250000 0.488220 0.439201 Ca\n0.250000 0.010411 0.956655 Ca\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.454057 0.201827 0.209537 O\n0.543972 0.706012 0.295617 O\n0.545943 0.798173 0.790463 O\n0.043972 0.293988 0.704383 O\n0.250000 0.912145 0.525911 O\n0.456028 0.293988 0.704383 O\n0.956028 0.706012 0.295617 O\n0.045943 0.201827 0.209537 O\n0.750000 0.416506 0.976649 O\n0.954057 0.798173 0.790463 O\n0.250000 0.583494 0.023351 O\n0.750000 0.087855 0.474089 O\n",
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{
"id": "mp-541238",
"created_at": "2022-09-04T14:47:10.320509Z",
"structure_string": "K2 Ti4 P6 O24\n1.0\n8.162890 -4.247200 0.000000\n8.162890 4.247200 0.000000\n5.953047 0.000000 7.016603\nK Ti P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.149500 0.149500 0.149500 Ti\n0.350500 0.350500 0.350500 Ti\n0.850500 0.850500 0.850500 Ti\n0.649500 0.649500 0.649500 Ti\n0.531862 0.968138 0.250000 P\n0.968138 0.250000 0.531862 P\n0.250000 0.531862 0.968138 P\n0.468138 0.031862 0.750000 P\n0.031862 0.750000 0.468138 P\n0.750000 0.468138 0.031862 P\n0.249137 0.510692 0.147711 O\n0.510692 0.147711 0.249137 O\n0.147711 0.249137 0.510692 O\n0.989308 0.250863 0.352289 O\n0.250863 0.352289 0.989308 O\n0.352289 0.989308 0.250863 O\n0.750863 0.489308 0.852289 O\n0.489308 0.852289 0.750863 O\n0.852289 0.750863 0.489308 O\n0.010692 0.749137 0.647711 O\n0.749137 0.647711 0.010692 O\n0.647711 0.010692 0.749137 O\n0.069571 0.703319 0.931969 O\n0.703319 0.931969 0.069571 O\n0.931969 0.069571 0.703319 O\n0.796681 0.430429 0.568031 O\n0.430429 0.568031 0.796681 O\n0.568031 0.796681 0.430429 O\n0.930429 0.296681 0.068031 O\n0.296681 0.068031 0.930429 O\n0.068031 0.930429 0.296681 O\n0.203319 0.569571 0.431969 O\n0.569571 0.431969 0.203319 O\n0.431969 0.203319 0.569571 O\n",
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"formula_full": "K2 Ti4 P6 O24",
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"energy": -294.2491487,
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{
"id": "mp-1361667",
"created_at": "2022-09-04T14:47:04.854063Z",
"structure_string": "Nd2 H24 N6 O30\n1.0\n6.872945 0.000000 0.000000\n-3.396756 8.642247 0.000000\n-0.237306 -4.401570 11.012042\nNd H N O\n2 24 6 30\ndirect\n0.875175 0.178657 0.224958 Nd\n0.124825 0.821343 0.775042 Nd\n0.284930 0.383813 0.973656 H\n0.715070 0.616187 0.026344 H\n0.215521 0.516904 0.009341 H\n0.784479 0.483096 0.990659 H\n0.819287 0.899338 0.449372 H\n0.180713 0.100662 0.550628 H\n0.730938 0.011545 0.507540 H\n0.269062 0.988455 0.492460 H\n0.141391 0.989861 0.121896 H\n0.858609 0.010139 0.878104 H\n0.251201 0.066329 0.206950 H\n0.748799 0.933671 0.793050 H\n0.313840 0.433438 0.225491 H\n0.686160 0.566562 0.774509 H\n0.175423 0.307686 0.364137 H\n0.824577 0.692314 0.635863 H\n0.602783 0.668480 0.197322 H\n0.397217 0.331519 0.802678 H\n0.468835 0.702942 0.117215 H\n0.531165 0.297058 0.882785 H\n0.011968 0.274977 0.559267 H\n0.988032 0.725023 0.440733 H\n0.275874 0.371178 0.517905 H\n0.724126 0.628822 0.482095 H\n0.424266 0.854940 0.323133 N\n0.575734 0.145060 0.676867 N\n0.742222 0.174773 0.997803 N\n0.257778 0.825227 0.002197 N\n0.734198 0.414096 0.315719 N\n0.265802 0.585904 0.684281 N\n0.186378 0.400995 0.040901 O\n0.813622 0.599005 0.959099 O\n0.808450 0.005925 0.430022 O\n0.191550 0.994075 0.569978 O\n0.130129 0.052032 0.176492 O\n0.869871 0.947968 0.823508 O\n0.188893 0.320981 0.278919 O\n0.811107 0.679019 0.721081 O\n0.536769 0.629676 0.141294 O\n0.463231 0.370324 0.858706 O\n0.156855 0.280165 0.510682 O\n0.843145 0.719835 0.489318 O\n0.421834 0.991954 0.328772 O\n0.578166 0.008046 0.671228 O\n0.616214 0.863405 0.269839 O\n0.383786 0.136595 0.730161 O\n0.247547 0.722207 0.367209 O\n0.752453 0.277793 0.632791 O\n0.689709 0.247488 0.070261 O\n0.310291 0.752512 0.929739 O\n0.854685 0.097457 0.019051 O\n0.145315 0.902543 0.980949 O\n0.682936 0.179338 0.909317 O\n0.317064 0.820662 0.090683 O\n0.849077 0.452170 0.203275 O\n0.150923 0.547830 0.796725 O\n0.686033 0.271540 0.388077 O\n0.313967 0.728460 0.611923 O\n0.670981 0.510505 0.351930 O\n0.329019 0.489495 0.648070 O\n",
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"elements": [
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"N",
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],
"chemical_system": "H-N-Nd-O",
"density": 2.225671664961183,
"density_atomic": 0.09478820242331518,
"volume": 654.0898383441628,
"volume_molar": 6.353259800313216,
"formula_full": "Nd2 H24 N6 O30",
"formula_reduced": "NdH12(NO5)3",
"formula_anonymous": "AB3C12D15",
"energy": -303.36682219,
"energy_per_atom": -4.893013261129032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.75682219,
"band_gap": 0.2562,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.053000Z",
"spacegroup": 2
},
{
"id": "mp-675946",
"created_at": "2022-09-04T14:47:04.858141Z",
"structure_string": "Li8 Mg4 Br16\n1.0\n6.289579 0.000000 0.000000\n0.000000 6.289579 0.000000\n0.000000 0.000000 8.516367\nLi Mg Br\n8 4 16\ndirect\n0.000000 0.252090 0.000000 Li\n0.747910 0.000000 0.750000 Li\n0.000000 0.747910 0.500000 Li\n0.000000 0.250445 0.500000 Li\n0.252090 0.000000 0.250000 Li\n0.250445 0.000000 0.750000 Li\n0.749555 0.000000 0.250000 Li\n0.000000 0.749555 0.000000 Li\n0.500000 0.249753 0.500000 Mg\n0.750247 0.500000 0.250000 Mg\n0.249753 0.500000 0.750000 Mg\n0.500000 0.750247 0.000000 Mg\n0.490718 0.246847 0.228348 Br\n0.753153 0.509282 0.521652 Br\n0.011245 0.246448 0.252479 Br\n0.988755 0.753552 0.752479 Br\n0.246448 0.011245 0.997521 Br\n0.246847 0.509282 0.478348 Br\n0.246847 0.490718 0.021652 Br\n0.509282 0.753153 0.728348 Br\n0.490718 0.753153 0.271652 Br\n0.753552 0.011245 0.002479 Br\n0.753552 0.988755 0.497521 Br\n0.753153 0.490718 0.978348 Br\n0.011245 0.753552 0.247521 Br\n0.988755 0.246448 0.747521 Br\n0.246448 0.988755 0.502479 Br\n0.509282 0.246847 0.771652 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mg",
"Br"
],
"chemical_system": "Br-Li-Mg",
"density": 7.05432631404367,
"density_atomic": 0.08311138316720851,
"volume": 336.89729292157136,
"volume_molar": 7.245867570130909,
"formula_full": "Li8 Mg4 Br16",
"formula_reduced": "Li2MgBr4",
"formula_anonymous": "AB2C4",
"energy": -53.12742441,
"energy_per_atom": -1.8974080146428574,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -44.58342441,
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"total_magnetization": 3.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.990000Z",
"spacegroup": 95
},
{
"id": "mp-1224396",
"created_at": "2022-09-04T14:47:04.860542Z",
"structure_string": "Ge2 As2 W2\n1.0\n1.659474 4.657036 0.000000\n-1.659474 4.657036 0.000000\n0.000000 3.870695 6.680933\nGe As W\n2 2 2\ndirect\n0.396276 0.396276 0.895609 Ge\n0.603724 0.603724 0.104391 Ge\n0.855752 0.855752 0.534363 As\n0.144248 0.144248 0.465637 As\n0.154307 0.154307 0.800118 W\n0.845693 0.845693 0.199882 W\n",
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"elements": [
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],
"chemical_system": "As-Ge-W",
"density": 10.65826549694284,
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"volume": 103.26357580257184,
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"formula_full": "Ge2 As2 W2",
"formula_reduced": "GeAsW",
"formula_anonymous": "ABC",
"energy": -44.64784496,
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"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:53.493000Z",
"spacegroup": 12
}
]
}