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{
"id": "mp-753488",
"created_at": "2022-09-04T14:45:55.760795Z",
"structure_string": "Li8 Ni1 O4 F2\n1.0\n5.307990 0.000000 0.000000\n-1.767567 5.016352 0.000000\n-2.423852 -0.980116 5.127458\nLi Ni O F\n8 1 4 2\ndirect\n0.217385 0.452708 0.323300 Li\n0.076668 0.200393 0.631927 Li\n0.423880 0.889911 0.645868 Li\n0.666807 0.307285 0.000634 Li\n0.333193 0.692715 0.999366 Li\n0.576120 0.110089 0.354132 Li\n0.923332 0.799607 0.368073 Li\n0.782615 0.547292 0.676700 Li\n0.000000 0.000000 0.000000 Ni\n0.875301 0.116144 0.244089 O\n0.203776 0.796672 0.247080 O\n0.796224 0.203328 0.752920 O\n0.124699 0.883856 0.755911 O\n0.426983 0.523292 0.722388 F\n0.573017 0.476708 0.277612 F\n",
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"spacegroup": 2
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{
"id": "mp-753489",
"created_at": "2022-09-04T14:47:59.702093Z",
"structure_string": "Zn2 Co4 O8\n1.0\n0.000000 4.219875 4.219875\n4.219875 0.000000 4.219875\n4.219875 4.219875 0.000000\nZn Co O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.364830 0.905509 0.364830 O\n0.364830 0.364830 0.364830 O\n0.905509 0.364830 0.364830 O\n0.885170 0.885170 0.344491 O\n0.344491 0.885170 0.885170 O\n0.885170 0.885170 0.885170 O\n0.364830 0.364830 0.905509 O\n0.885170 0.344491 0.885170 O\n",
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"elements": [
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"density": 5.46420542306197,
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"volume": 150.2895400956211,
"volume_molar": 6.464748322939245,
"formula_full": "Zn2 Co4 O8",
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"updated_at": "2021-11-28T01:38:29.230000Z",
"spacegroup": 227
},
{
"id": "mp-753490",
"created_at": "2022-09-04T14:40:17.614486Z",
"structure_string": "Ti2 Cu2 Ge2\n1.0\n1.888255 -4.568859 0.000000\n1.888255 4.568859 0.000000\n0.000000 0.000000 5.135966\nTi Cu Ge\n2 2 2\ndirect\n0.700149 0.299851 0.250000 Ti\n0.299851 0.700149 0.750000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.392877 0.607123 0.250000 Ge\n0.607123 0.392877 0.750000 Ge\n",
"nsites": 6,
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"density": 6.897654854188298,
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"volume": 88.61771233431637,
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"formula_full": "Ti2 Cu2 Ge2",
"formula_reduced": "TiCuGe",
"formula_anonymous": "ABC",
"energy": -35.28191348,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.919000Z",
"spacegroup": 63
},
{
"id": "mp-753491",
"created_at": "2022-09-04T14:45:17.570668Z",
"structure_string": "Fe6 O4 F4\n1.0\n-2.630009 0.000766 5.032116\n5.940251 -0.000003 0.114838\n-0.000019 5.855848 0.000885\nFe O F\n6 4 4\ndirect\n0.000025 0.000049 0.999987 Fe\n0.720591 0.352662 0.059088 Fe\n0.279403 0.647342 0.940928 Fe\n0.499976 0.999918 0.500025 Fe\n0.779303 0.647167 0.559040 Fe\n0.220697 0.352838 0.440956 Fe\n0.570354 0.332051 0.369146 O\n0.929605 0.667922 0.869143 O\n0.070396 0.332083 0.130851 O\n0.429647 0.667957 0.630848 O\n0.913646 0.143243 0.656821 F\n0.413641 0.143180 0.843161 F\n0.586360 0.856826 0.156833 F\n0.086354 0.856762 0.343174 F\n",
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"density": 4.461566942162001,
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"volume": 176.81180471059085,
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"formula_full": "Fe6 O4 F4",
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"updated_at": "2021-11-28T01:36:57.079000Z",
"spacegroup": 14
},
{
"id": "mp-753492",
"created_at": "2022-09-04T14:45:26.234004Z",
"structure_string": "Li6 V6 Si6 O24\n1.0\n5.414732 0.001078 0.000018\n0.001867 9.376709 0.000009\n0.000041 0.000012 12.463779\nLi V Si O\n6 6 6 24\ndirect\n0.999998 0.000000 0.999929 Li\n0.500000 0.500000 0.999961 Li\n0.999999 0.000000 0.333332 Li\n0.499999 0.500000 0.333321 Li\n0.999999 0.000000 0.666680 Li\n0.500000 0.500001 0.666663 Li\n0.250011 0.249996 0.166796 V\n0.749996 0.750001 0.166797 V\n0.999995 0.500001 0.499876 V\n0.749896 0.250046 0.833279 V\n0.250101 0.749954 0.833278 V\n0.499991 0.000004 0.499815 V\n0.750015 0.249995 0.333368 Si\n0.249985 0.750004 0.333369 Si\n0.249857 0.249945 0.666632 Si\n0.750137 0.750065 0.666632 Si\n0.500004 0.999999 0.999963 Si\n0.000002 0.499999 0.999969 Si\n0.789098 0.394320 0.406111 O\n0.289113 0.894375 0.406102 O\n0.803096 0.408316 0.927211 O\n0.303100 0.908344 0.927209 O\n0.986246 0.197002 0.260818 O\n0.486137 0.697037 0.260787 O\n0.013848 0.196939 0.739272 O\n0.514010 0.697098 0.739247 O\n0.196884 0.408208 0.072658 O\n0.696880 0.908211 0.072646 O\n0.210621 0.394355 0.594046 O\n0.710705 0.894473 0.594058 O\n0.289306 0.105524 0.594063 O\n0.789389 0.605634 0.594057 O\n0.303120 0.091785 0.072645 O\n0.803115 0.591790 0.072657 O\n0.485983 0.302906 0.739245 O\n0.986150 0.803064 0.739272 O\n0.513863 0.302962 0.260787 O\n0.013757 0.802998 0.260819 O\n0.696899 0.091659 0.927207 O\n0.196904 0.591684 0.927211 O\n0.710888 0.105626 0.406101 O\n0.210902 0.605680 0.406110 O\n",
"nsites": 42,
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"elements": [
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"density": 2.3611026590966504,
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"formula_full": "Li6 V6 Si6 O24",
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"updated_at": "2021-11-28T01:37:08.506000Z",
"spacegroup": 181
},
{
"id": "mp-753493",
"created_at": "2022-09-04T14:44:16.018911Z",
"structure_string": "Ce1 U5 O12\n1.0\n5.763510 3.327721 0.000000\n-5.763510 3.327721 0.000000\n0.000000 2.218198 6.273972\nCe U O\n1 5 12\ndirect\n0.500000 0.500000 0.500000 Ce\n0.833301 0.166699 0.500000 U\n0.166699 0.833301 0.500000 U\n0.666635 0.333365 0.000000 U\n0.000000 0.000000 0.000000 U\n0.333365 0.666635 0.000000 U\n0.115658 0.115658 0.629274 O\n0.707752 0.042162 0.876671 O\n0.957838 0.292248 0.123329 O\n0.370761 0.370761 0.884228 O\n0.042162 0.707752 0.876671 O\n0.542812 0.201982 0.370763 O\n0.884342 0.884342 0.370726 O\n0.457188 0.798018 0.629237 O\n0.629239 0.629239 0.115772 O\n0.292248 0.957838 0.123329 O\n0.798018 0.457188 0.629237 O\n0.201982 0.542812 0.370763 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 10.503390343088094,
"density_atomic": 0.07479386478294699,
"volume": 240.66145067160645,
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"formula_full": "Ce1 U5 O12",
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"formula_anonymous": "AB5C12",
"energy": -190.29669357,
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"updated_at": "2021-11-28T01:36:27.780000Z",
"spacegroup": 12
},
{
"id": "mp-753494",
"created_at": "2022-09-04T14:43:09.983764Z",
"structure_string": "Li8 Fe2 Sb2 W4 O24\n1.0\n-0.003627 2.931486 -4.260330\n0.572771 6.178359 4.253280\n10.909330 -0.045947 -0.022149\nLi Fe Sb W O\n8 2 2 4 24\ndirect\n0.997617 0.304172 0.781561 Li\n0.997630 0.304277 0.281613 Li\n0.502947 0.768602 0.540783 Li\n0.502955 0.768622 0.040806 Li\n0.002969 0.745742 0.757219 Li\n0.002972 0.745730 0.257248 Li\n0.496158 0.301507 0.040745 Li\n0.496148 0.301519 0.540752 Li\n0.501272 0.502139 0.755107 Fe\n0.501302 0.502150 0.255109 Fe\n0.998198 0.002833 0.000533 Sb\n0.998213 0.002841 0.500544 Sb\n0.002270 0.501216 0.000501 W\n0.497164 0.001498 0.252070 W\n0.002288 0.501215 0.500446 W\n0.497168 0.001505 0.752062 W\n0.297321 0.434055 0.404480 O\n0.297389 0.434037 0.904504 O\n0.127043 0.750899 0.495086 O\n0.127049 0.750907 0.995086 O\n0.318336 0.062483 0.591430 O\n0.318321 0.062445 0.091428 O\n0.193729 0.437757 0.646833 O\n0.193695 0.437777 0.146831 O\n0.802511 0.924715 0.652146 O\n0.802534 0.924718 0.152128 O\n0.383274 0.758740 0.740876 O\n0.383265 0.758730 0.240888 O\n0.622186 0.236667 0.742909 O\n0.622168 0.236643 0.242913 O\n0.184554 0.061856 0.839463 O\n0.184553 0.061845 0.339465 O\n0.823362 0.548237 0.843980 O\n0.823406 0.548205 0.343972 O\n0.685992 0.929376 0.902249 O\n0.686056 0.929365 0.402239 O\n0.866425 0.249051 0.993582 O\n0.866430 0.249058 0.493566 O\n0.696577 0.549628 0.089634 O\n0.696554 0.549640 0.589619 O\n",
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"formula_full": "Li8 Fe2 Sb2 W4 O24",
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"spacegroup": 1
},
{
"id": "mp-753495",
"created_at": "2022-09-04T14:41:46.757173Z",
"structure_string": "Sb3 O7 F1\n1.0\n3.244644 -5.498659 0.000000\n3.244644 5.498659 0.000000\n0.000000 0.000000 3.834917\nSb O F\n3 7 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.696207 0.303793 0.000000 Sb\n0.303793 0.696207 0.000000 Sb\n0.337518 0.044138 0.000000 O\n0.044138 0.337518 0.000000 O\n0.000000 0.000000 0.500000 O\n0.685792 0.314208 0.500000 O\n0.314208 0.685792 0.500000 O\n0.955862 0.662482 0.000000 O\n0.662482 0.955862 0.000000 O\n0.500000 0.500000 0.000000 F\n",
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"density": 6.022280679356169,
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"volume": 136.83897281378253,
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"formula_full": "Sb3 O7 F1",
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"energy": -68.71551622999999,
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"updated_at": "2021-11-28T01:35:24.163000Z",
"spacegroup": 65
},
{
"id": "mp-753496",
"created_at": "2022-09-04T14:40:59.030700Z",
"structure_string": "Li2 Co2 Sn2 O8\n1.0\n-3.009283 3.138279 4.343157\n3.009283 -3.138279 4.343157\n3.009283 3.138279 -4.343157\nLi Co Sn O\n2 2 2 8\ndirect\n0.125684 0.875684 0.250000 Li\n0.874316 0.124316 0.750000 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.727354 0.259904 0.467450 O\n0.292453 0.259904 0.032550 O\n0.739812 0.258191 0.018379 O\n0.739812 0.721433 0.481621 O\n0.260188 0.278567 0.518379 O\n0.260188 0.741809 0.981621 O\n0.707547 0.740096 0.967450 O\n0.272646 0.740096 0.532550 O\n",
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"formula_full": "Li2 Co2 Sn2 O8",
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"spacegroup": 74
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{
"id": "mp-753497",
"created_at": "2022-09-04T14:44:08.777246Z",
"structure_string": "Li6 Ti2 S6\n1.0\n5.813202 3.830422 0.000000\n-5.813202 3.830422 0.000000\n0.000000 3.006878 5.093938\nLi Ti S\n6 2 6\ndirect\n0.098502 0.553638 0.200838 Li\n0.538248 0.461752 0.250000 Li\n0.553638 0.098502 0.700838 Li\n0.446362 0.901498 0.299162 Li\n0.461752 0.538248 0.750000 Li\n0.901498 0.446362 0.799162 Li\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.640791 0.827424 0.924727 S\n0.823545 0.176455 0.250000 S\n0.359209 0.172576 0.075273 S\n0.176455 0.823545 0.750000 S\n0.827424 0.640791 0.424727 S\n0.172576 0.359209 0.575273 S\n",
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"formula_full": "Li6 Ti2 S6",
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{
"id": "mp-753498",
"created_at": "2022-09-04T14:47:15.669331Z",
"structure_string": "Li3 V4 O3 F9\n1.0\n5.956249 0.000000 0.000000\n-1.001579 5.889050 0.000000\n-1.024192 -1.150209 5.888696\nLi V O F\n3 4 3 9\ndirect\n0.015798 0.991904 0.007420 Li\n0.863853 0.670550 0.391236 Li\n0.290460 0.592785 0.114202 Li\n0.670908 0.404838 0.842281 V\n0.140159 0.326623 0.610972 V\n0.607069 0.149093 0.336177 V\n0.396475 0.853811 0.675025 V\n0.412961 0.170843 0.572192 O\n0.412372 0.575961 0.798667 O\n0.819223 0.406738 0.581420 O\n0.664613 0.074363 0.914623 F\n0.086553 0.311712 0.926842 F\n0.943428 0.112818 0.313329 F\n0.186330 0.583264 0.411783 F\n0.083030 0.907552 0.692547 F\n0.558982 0.409815 0.172816 F\n0.624170 0.844401 0.466407 F\n0.886539 0.676302 0.048354 F\n0.337077 0.936628 0.123708 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.565962825802572,
"density_atomic": 0.09198486589025749,
"volume": 206.5557177924023,
"volume_molar": 6.546882143835174,
"formula_full": "Li3 V4 O3 F9",
"formula_reduced": "Li3V4(OF3)3",
"formula_anonymous": "A3B3C4D9",
"energy": -130.68012859,
"energy_per_atom": -6.877901504736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.66112859,
"band_gap": 1.8959,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.477000Z",
"spacegroup": 1
},
{
"id": "mp-753499",
"created_at": "2022-09-04T14:44:17.215300Z",
"structure_string": "Li2 Ni3 O3 F2\n1.0\n-1.476807 1.476807 10.498211\n1.476807 -1.476807 10.498211\n1.476807 1.476807 -10.498211\nLi Ni O F\n2 3 3 2\ndirect\n0.699494 0.699494 0.000000 Li\n0.300506 0.300506 0.000000 Li\n0.899849 0.899849 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.100151 0.100151 0.000000 Ni\n0.398474 0.398474 0.000000 O\n0.000000 0.000000 0.000000 O\n0.601526 0.601526 0.000000 O\n0.203192 0.203192 0.000000 F\n0.796808 0.796808 0.000000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 5.003432719179795,
"density_atomic": 0.10918858225005947,
"volume": 91.58466749846048,
"volume_molar": 5.515357591335261,
"formula_full": "Li2 Ni3 O3 F2",
"formula_reduced": "Li2Ni3O3F2",
"formula_anonymous": "A2B2C3D3",
"energy": -59.25962476,
"energy_per_atom": -5.9259624760000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.65162476,
"band_gap": 2.204,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9987119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.927000Z",
"spacegroup": 139
}
]
}