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{
"id": "mp-1049288",
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"structure_string": "Ca2 Ho2 Sb4 O12\n1.0\n5.670141 0.000000 0.000000\n0.000000 5.988089 0.000000\n0.000000 0.000000 8.315483\nCa Ho Sb O\n2 2 4 12\ndirect\n0.491837 0.198604 0.000000 Ca\n0.991837 0.801396 0.500000 Ca\n0.029261 0.683344 0.000000 Ho\n0.529261 0.316656 0.500000 Ho\n0.002048 0.246115 0.750237 Sb\n0.002048 0.246115 0.249763 Sb\n0.502048 0.753885 0.250237 Sb\n0.502048 0.753885 0.749763 Sb\n0.155645 0.188802 0.500000 O\n0.174401 0.926276 0.819073 O\n0.174401 0.926276 0.180927 O\n0.298838 0.456912 0.823971 O\n0.298838 0.456912 0.176029 O\n0.377461 0.677152 0.500000 O\n0.655645 0.811198 0.000000 O\n0.674401 0.073724 0.319073 O\n0.674401 0.073724 0.680927 O\n0.798838 0.543088 0.676029 O\n0.798838 0.543088 0.323971 O\n0.877461 0.322848 0.000000 O\n",
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{
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"density": 2.86397135507756,
"density_atomic": 0.06935401072911598,
"volume": 446.9820804031118,
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"formula_full": "Mg1 V6 O5 F19",
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"updated_at": "2021-11-28T01:38:21.149000Z",
"spacegroup": 1
},
{
"id": "mp-1049228",
"created_at": "2022-09-04T14:47:42.924605Z",
"structure_string": "Ho2 Mg2 Sb4 O12\n1.0\n5.595600 0.000000 0.000000\n0.000000 5.860174 0.000000\n0.000000 0.000000 8.290657\nHo Mg Sb O\n2 2 4 12\ndirect\n0.023377 0.680386 0.000000 Ho\n0.523377 0.319614 0.500000 Ho\n0.505598 0.234316 0.000000 Mg\n0.005598 0.765684 0.500000 Mg\n0.009170 0.235203 0.751563 Sb\n0.009170 0.235203 0.248437 Sb\n0.509170 0.764797 0.251563 Sb\n0.509170 0.764797 0.748437 Sb\n0.150133 0.155791 0.500000 O\n0.165421 0.926520 0.820935 O\n0.165421 0.926520 0.179065 O\n0.313498 0.427973 0.832513 O\n0.313498 0.427973 0.167487 O\n0.351861 0.673836 0.500000 O\n0.650133 0.844209 0.000000 O\n0.665421 0.073480 0.320935 O\n0.665421 0.073480 0.679065 O\n0.813498 0.572027 0.667487 O\n0.813498 0.572027 0.332513 O\n0.851861 0.326164 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.459289735722249,
"density_atomic": 0.07356714038033799,
"volume": 271.8605058807658,
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"formula_full": "Ho2 Mg2 Sb4 O12",
"formula_reduced": "HoMg(SbO3)2",
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"spacegroup": 31
},
{
"id": "mp-735524",
"created_at": "2022-09-04T14:47:42.957597Z",
"structure_string": "V2 P4 H12 O12\n1.0\n4.088294 6.097059 0.000000\n-4.088294 6.097059 0.000000\n0.000000 4.116123 6.494351\nV P H O\n2 4 12 12\ndirect\n0.758409 0.241591 0.250000 V\n0.241591 0.758409 0.750000 V\n0.432663 0.108689 0.710795 P\n0.891311 0.567337 0.789205 P\n0.567337 0.891311 0.289205 P\n0.108689 0.432663 0.210795 P\n0.086469 0.860392 0.370800 H\n0.139608 0.913531 0.129200 H\n0.913531 0.139608 0.629200 H\n0.860392 0.086469 0.870800 H\n0.455401 0.173579 0.846321 H\n0.826421 0.544599 0.653679 H\n0.544599 0.826421 0.153679 H\n0.173579 0.455401 0.346321 H\n0.298045 0.279753 0.614137 H\n0.720247 0.701955 0.885863 H\n0.701955 0.720247 0.385863 H\n0.279753 0.298045 0.114137 H\n0.645575 0.062561 0.549092 O\n0.937439 0.354425 0.950908 O\n0.354425 0.937439 0.450908 O\n0.062561 0.645575 0.049092 O\n0.671518 0.078440 0.152066 O\n0.921560 0.328482 0.347934 O\n0.328482 0.921560 0.847934 O\n0.078440 0.671518 0.652066 O\n0.043705 0.956295 0.250000 O\n0.956295 0.043705 0.750000 O\n0.559098 0.440902 0.250000 O\n0.440902 0.559098 0.750000 O\n",
"nsites": 30,
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"elements": [
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"P",
"H",
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],
"chemical_system": "H-O-P-V",
"density": 2.204723102651639,
"density_atomic": 0.09266014696729305,
"volume": 323.7637860707185,
"volume_molar": 6.4991703090279795,
"formula_full": "V2 P4 H12 O12",
"formula_reduced": "VP2(HO)6",
"formula_anonymous": "AB2C6D6",
"energy": -184.15886192,
"energy_per_atom": -6.1386287306666665,
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},
{
"id": "mp-1100735",
"created_at": "2022-09-04T14:47:41.285706Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.938094 0.000000 0.000000\n0.000000 9.931611 0.000000\n0.000000 1.949428 9.864670\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.270828 0.617885 Li\n0.500000 0.729172 0.382115 Li\n0.500000 0.257557 0.120075 Li\n0.000000 0.262572 0.374189 Li\n0.000000 0.733063 0.125223 Li\n0.000000 0.266937 0.874777 Li\n0.500000 0.742443 0.879925 Li\n0.000000 0.737428 0.625811 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.001486 0.746630 Mn\n0.000000 0.998514 0.253370 Mn\n0.000000 0.500000 0.000000 Co\n0.500000 0.498305 0.263366 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.501695 0.736634 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.111483 0.794896 O\n0.500000 0.622609 0.577655 O\n0.500000 0.104514 0.316467 O\n0.000000 0.104571 0.559060 O\n0.000000 0.617326 0.308043 O\n0.000000 0.112420 0.078225 O\n0.500000 0.615357 0.065947 O\n0.000000 0.612783 0.822165 O\n0.500000 0.377391 0.422345 O\n0.500000 0.888517 0.205104 O\n0.500000 0.384643 0.934053 O\n0.000000 0.387217 0.177835 O\n0.000000 0.887580 0.921775 O\n0.000000 0.382674 0.691957 O\n0.500000 0.895486 0.683533 O\n0.000000 0.895429 0.440940 O\n",
"nsites": 32,
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"density": 4.170809231701903,
"density_atomic": 0.11116857268374707,
"volume": 287.8511365890589,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.37749408,
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{
"id": "mp-1046678",
"created_at": "2022-09-04T14:47:43.113010Z",
"structure_string": "Zn2 Cr2 P2 O10\n1.0\n-3.634931 0.014146 -4.048018\n3.678620 0.004582 -4.013431\n3.408422 -6.404468 0.001367\nZn Cr P O\n2 2 2 10\ndirect\n0.674849 0.184507 0.222598 Zn\n0.302775 0.819033 0.721604 Zn\n0.995664 0.495330 0.986559 Cr\n0.995636 0.494904 0.486573 Cr\n0.346833 0.843904 0.237289 P\n0.648271 0.142367 0.737877 P\n0.270446 0.703359 0.080472 O\n0.790612 0.217561 0.582186 O\n0.209150 0.771105 0.397809 O\n0.721947 0.278341 0.899303 O\n0.338025 0.201473 0.623061 O\n0.290368 0.154054 0.123839 O\n0.697749 0.832922 0.846601 O\n0.656725 0.791524 0.347394 O\n0.083539 0.580872 0.737011 O\n0.909429 0.407486 0.236951 O\n",
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"formula_full": "Zn2 Cr2 P2 O10",
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{
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"structure_string": "K2 Nb1 Tl1 F6\n1.0\n0.000000 4.738606 4.738606\n4.738606 0.000000 4.738606\n4.738606 4.738606 0.000000\nK Nb Tl F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Tl\n0.778103 0.221897 0.221897 F\n0.221897 0.221897 0.778103 F\n0.221897 0.778103 0.778103 F\n0.221897 0.778103 0.221897 F\n0.778103 0.221897 0.778103 F\n0.778103 0.778103 0.221897 F\n",
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{
"id": "mp-561390",
"created_at": "2022-09-04T14:47:46.008369Z",
"structure_string": "Li2 Yb2 P8 O24\n1.0\n3.587915 8.318389 0.000000\n-3.587915 8.318389 0.000000\n0.000000 5.838882 7.957239\nLi Yb P O\n2 2 8 24\ndirect\n0.294787 0.705213 0.750000 Li\n0.705213 0.294787 0.250000 Li\n0.205376 0.794624 0.250000 Yb\n0.794624 0.205376 0.750000 Yb\n0.690927 0.586364 0.884598 P\n0.703949 0.005186 0.192692 P\n0.994814 0.296051 0.307308 P\n0.005186 0.703949 0.692692 P\n0.296051 0.994814 0.807308 P\n0.413636 0.309073 0.615402 P\n0.586364 0.690927 0.384598 P\n0.309073 0.413636 0.115402 P\n0.985478 0.767931 0.524883 O\n0.530232 0.786048 0.771693 O\n0.173646 0.332849 0.153687 O\n0.213952 0.469768 0.728307 O\n0.559513 0.577477 0.569625 O\n0.469768 0.213952 0.228307 O\n0.595599 0.176721 0.684794 O\n0.404401 0.823279 0.315206 O\n0.332849 0.173646 0.653687 O\n0.015989 0.840832 0.724489 O\n0.440487 0.422523 0.430375 O\n0.786048 0.530232 0.271693 O\n0.667151 0.826354 0.346313 O\n0.767931 0.985478 0.024883 O\n0.159168 0.984011 0.775511 O\n0.826354 0.667151 0.846313 O\n0.577477 0.559513 0.069625 O\n0.176721 0.595599 0.184794 O\n0.984011 0.159168 0.275511 O\n0.014522 0.232069 0.475117 O\n0.823279 0.404401 0.815206 O\n0.840832 0.015989 0.224489 O\n0.232069 0.014522 0.975117 O\n0.422523 0.440487 0.930375 O\n",
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{
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{
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"created_at": "2022-09-04T14:47:43.084332Z",
"structure_string": "Mg4 Mn4 Ge4 O16\n1.0\n-5.012301 0.000000 0.000000\n0.000000 0.000000 -6.236722\n0.000000 -10.832724 0.000000\nMg Mn Ge O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.499648 0.750000 0.222167 Mn\n0.000352 0.750000 0.722167 Mn\n0.500352 0.250000 0.777833 Mn\n0.999648 0.250000 0.277833 Mn\n0.933650 0.750000 0.409383 Ge\n0.566350 0.750000 0.909383 Ge\n0.066350 0.250000 0.590617 Ge\n0.433650 0.250000 0.090617 Ge\n0.741372 0.750000 0.056032 O\n0.758628 0.750000 0.556032 O\n0.258628 0.250000 0.943968 O\n0.241372 0.250000 0.443968 O\n0.283775 0.750000 0.413987 O\n0.216225 0.750000 0.913987 O\n0.716225 0.250000 0.586013 O\n0.783775 0.250000 0.086013 O\n0.770324 0.975444 0.341161 O\n0.729676 0.524556 0.841161 O\n0.229676 0.475444 0.658839 O\n0.270324 0.024556 0.158839 O\n0.229676 0.024556 0.658839 O\n0.270324 0.475444 0.158839 O\n0.770324 0.524556 0.341161 O\n0.729676 0.975444 0.841161 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-Mn-O",
"density": 4.234397145064231,
"density_atomic": 0.08268501771009565,
"volume": 338.6345044778441,
"volume_molar": 7.283230900565812,
"formula_full": "Mg4 Mn4 Ge4 O16",
"formula_reduced": "MgMnGeO4",
"formula_anonymous": "ABCD4",
"energy": -208.59721524000005,
"energy_per_atom": -7.4499005442857165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.93321524,
"band_gap": 1.4371,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.999157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.754000Z",
"spacegroup": 62
},
{
"id": "mp-1222975",
"created_at": "2022-09-04T14:47:36.310492Z",
"structure_string": "La2 Pr2 Mn4 O12\n1.0\n5.546937 0.000000 0.000000\n0.000000 5.695071 0.000000\n0.000000 0.000000 7.935629\nLa Pr Mn O\n2 2 4 12\ndirect\n0.240755 0.455687 0.500000 La\n0.759245 0.955687 0.500000 La\n0.262510 0.551951 0.000000 Pr\n0.737490 0.051951 0.000000 Pr\n0.750969 0.500168 0.751203 Mn\n0.249031 0.000168 0.248797 Mn\n0.750969 0.500168 0.248797 Mn\n0.249031 0.000168 0.751203 Mn\n0.165421 0.978928 0.000000 O\n0.834579 0.478928 0.000000 O\n0.329142 0.019158 0.500000 O\n0.670858 0.519158 0.500000 O\n0.536429 0.793974 0.796124 O\n0.463571 0.293974 0.203876 O\n0.960244 0.202996 0.291972 O\n0.039756 0.702996 0.708028 O\n0.960244 0.202996 0.708028 O\n0.039756 0.702996 0.291972 O\n0.536429 0.793974 0.203876 O\n0.463571 0.293974 0.796124 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Pr",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Pr",
"density": 6.43428950156364,
"density_atomic": 0.07978040997013898,
"volume": 250.68810761295666,
"volume_molar": 7.548395354516264,
"formula_full": "La2 Pr2 Mn4 O12",
"formula_reduced": "LaPrMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -174.86149894,
"energy_per_atom": -8.743074947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.94549894,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.952000Z",
"spacegroup": 26
},
{
"id": "mp-755148",
"created_at": "2022-09-04T14:47:43.229901Z",
"structure_string": "Cu2 Sb2 P4 O16\n1.0\n6.232699 0.000000 0.000000\n0.000000 5.017705 0.000000\n0.000000 0.494705 9.988672\nCu Sb P O\n2 2 4 16\ndirect\n0.250000 0.912269 0.715062 Cu\n0.750000 0.087731 0.284938 Cu\n0.750000 0.462544 0.779244 Sb\n0.250000 0.537456 0.220756 Sb\n0.250000 0.409557 0.899518 P\n0.750000 0.915631 0.592836 P\n0.250000 0.084369 0.407164 P\n0.750000 0.590443 0.100482 P\n0.750000 0.685011 0.949155 O\n0.250000 0.712892 0.885117 O\n0.050531 0.278126 0.830598 O\n0.449469 0.278126 0.830598 O\n0.940363 0.762512 0.671424 O\n0.559637 0.762512 0.671424 O\n0.750000 0.219449 0.614397 O\n0.250000 0.136198 0.554299 O\n0.750000 0.863802 0.445701 O\n0.250000 0.780551 0.385603 O\n0.059637 0.237488 0.328576 O\n0.440363 0.237488 0.328576 O\n0.550531 0.721874 0.169402 O\n0.949469 0.721874 0.169402 O\n0.750000 0.287108 0.114883 O\n0.250000 0.314989 0.050845 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"Sb",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sb",
"density": 3.9894156445743034,
"density_atomic": 0.07682847466282139,
"volume": 312.38417924251735,
"volume_molar": 7.838422910814624,
"formula_full": "Cu2 Sb2 P4 O16",
"formula_reduced": "CuSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -167.83370431,
"energy_per_atom": -6.993071012916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.84170431,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.3371812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.470000Z",
"spacegroup": 11
}
]
}