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{
"id": "mp-752903",
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"structure_string": "V2 Cr2 O8\n1.0\n0.000011 -3.367048 4.761721\n3.086154 -1.517748 -4.644465\n3.086140 1.517723 4.644462\nV Cr O\n2 2 8\ndirect\n0.885860 0.135917 0.364198 V\n0.114118 0.864168 0.635945 V\n0.499787 0.999827 0.000192 Cr\n0.500213 0.500160 0.499772 Cr\n0.756555 0.225769 0.712656 O\n0.243493 0.212746 0.725803 O\n0.756931 0.787622 0.273797 O\n0.243123 0.773796 0.287556 O\n0.730629 0.252244 0.247752 O\n0.273849 0.252274 0.247768 O\n0.726152 0.747754 0.752288 O\n0.269290 0.747723 0.752274 O\n",
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{
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},
{
"id": "mp-1033424",
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"structure_string": "Ba1 Mg6 Nb1 O8\n1.0\n9.136437 -0.000000 0.000000\n-0.000000 4.691423 0.000000\n0.000000 0.000000 4.691423\nBa Mg Nb O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259388 -0.000000 0.500000 Mg\n0.740612 0.000000 0.500000 Mg\n0.259388 0.500000 0.000000 Mg\n0.740612 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 Nb\n0.272219 0.000000 -0.000000 O\n0.727781 -0.000000 0.000000 O\n0.252697 0.500000 0.500000 O\n0.747303 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Mg6 Nb1 O8",
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},
{
"id": "mp-1094536",
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"structure_string": "Mg4 Sb2\n1.0\n1.656865 6.048886 0.000000\n-1.656865 6.048886 0.000000\n0.000000 1.307526 7.290851\nMg Sb\n4 2\ndirect\n0.002146 0.002146 0.003847 Mg\n0.348081 0.348081 0.332477 Mg\n0.651537 0.651537 0.658525 Mg\n0.276430 0.276430 0.944468 Mg\n0.639458 0.639458 0.250897 Sb\n0.915681 0.915681 0.643118 Sb\n",
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},
{
"id": "mp-1223408",
"created_at": "2022-09-04T14:47:17.939934Z",
"structure_string": "K2 Nb2 W2 O14\n1.0\n-3.775153 3.778770 5.251605\n3.775153 -3.778770 5.251605\n3.775153 3.778770 -5.251605\nK Nb W O\n2 2 2 14\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.283735 0.533735 0.750000 O\n0.716265 0.466265 0.250000 O\n0.313565 0.063565 0.250000 O\n0.938033 0.688033 0.250000 O\n0.301061 0.686808 0.248139 O\n0.938670 0.052922 0.251861 O\n0.301061 0.052922 0.614252 O\n0.938670 0.686808 0.885748 O\n0.686435 0.936435 0.750000 O\n0.061967 0.311967 0.750000 O\n0.698939 0.313192 0.751861 O\n0.061330 0.947078 0.748139 O\n0.698939 0.947078 0.385748 O\n0.061330 0.313192 0.114252 O\n",
"nsites": 20,
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"elements": [
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"W",
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"volume": 299.6657170300796,
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"formula_full": "K2 Nb2 W2 O14",
"formula_reduced": "KNbWO7",
"formula_anonymous": "ABCD7",
"energy": -160.07143103,
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"updated_at": "2021-11-28T01:37:59.936000Z",
"spacegroup": 74
},
{
"id": "mp-1189214",
"created_at": "2022-09-04T14:47:17.601319Z",
"structure_string": "Y4 Mn2 Cr2 O12\n1.0\n5.334847 0.000168 -0.000018\n0.000179 5.716074 -0.061309\n-0.000013 0.023556 7.623998\nY Mn Cr O\n4 2 2 12\ndirect\n0.519013 0.073313 0.250168 Y\n0.480984 0.926695 0.749829 Y\n0.019039 0.426712 0.749826 Y\n0.980963 0.573277 0.250177 Y\n0.499999 0.500000 0.500000 Mn\n0.999999 0.000000 0.500000 Mn\n0.999999 0.999990 0.999998 Cr\n0.500002 0.500015 0.000003 Cr\n0.807668 0.302989 0.057846 O\n0.192334 0.697010 0.942155 O\n0.307701 0.197044 0.942120 O\n0.692302 0.802958 0.057882 O\n0.203606 0.679503 0.556712 O\n0.796393 0.320497 0.443285 O\n0.703588 0.820390 0.443268 O\n0.296412 0.179608 0.556728 O\n0.384729 0.458852 0.249626 O\n0.615271 0.541151 0.750376 O\n0.884970 0.040807 0.750368 O\n0.115029 0.959189 0.249632 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Cr-Mn-O-Y",
"density": 5.438675947145687,
"density_atomic": 0.08602269000398473,
"volume": 232.49679821769772,
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"formula_full": "Y4 Mn2 Cr2 O12",
"formula_reduced": "Y2MnCrO6",
"formula_anonymous": "ABC2D6",
"energy": -184.90189528,
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},
{
"id": "mp-1193143",
"created_at": "2022-09-04T14:47:17.601957Z",
"structure_string": "Ba2 Cr4 As2 O20\n1.0\n-7.495642 0.174473 1.338841\n0.638818 -7.325888 3.690820\n-0.116216 -0.184365 8.156035\nBa Cr As O\n2 4 2 20\ndirect\n0.251879 0.718352 0.860635 Ba\n0.748121 0.281648 0.139365 Ba\n0.408926 0.807732 0.283433 Cr\n0.591074 0.192268 0.716567 Cr\n0.217517 0.259462 0.383155 Cr\n0.782483 0.740538 0.616845 Cr\n0.166551 0.274169 0.769882 As\n0.833449 0.725831 0.230118 As\n0.072472 0.393632 0.875265 O\n0.927528 0.606368 0.124735 O\n0.106491 0.037422 0.877851 O\n0.893509 0.962578 0.122149 O\n0.401670 0.312861 0.745641 O\n0.598330 0.687139 0.254359 O\n0.143798 0.366630 0.532528 O\n0.856202 0.633370 0.467472 O\n0.324676 0.734308 0.509522 O\n0.675324 0.265692 0.490478 O\n0.256073 0.762022 0.191403 O\n0.743927 0.237978 0.808597 O\n0.471011 0.030338 0.177354 O\n0.528989 0.969662 0.822646 O\n0.360631 0.406984 0.186161 O\n0.639369 0.593016 0.813839 O\n0.046891 0.189877 0.329345 O\n0.953109 0.810123 0.670655 O\n0.317918 0.085349 0.509301 O\n0.682082 0.914651 0.490699 O\n",
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"density": 3.590623653209218,
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"volume": 440.4841980961344,
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"formula_full": "Ba2 Cr4 As2 O20",
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{
"id": "mp-41219",
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"structure_string": "Ba1 Li1 Pr1 Te1 O6\n1.0\n0.000000 4.033819 4.033819\n4.033819 0.000000 4.033819\n4.033819 4.033819 0.000000\nBa Li Pr Te O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Te\n0.740578 0.259422 0.259422 O\n0.259422 0.259422 0.740578 O\n0.259422 0.740578 0.259422 O\n0.740578 0.259422 0.740578 O\n0.740578 0.740578 0.259422 O\n0.259422 0.740578 0.740578 O\n",
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"formula_full": "Ba1 Li1 Pr1 Te1 O6",
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{
"id": "mp-17297",
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"structure_string": "Na6 Ge3 F18\n1.0\n4.616162 -7.995426 0.000000\n4.616162 7.995426 0.000000\n0.000000 0.000000 5.190439\nNa Ge F\n6 3 18\ndirect\n0.625016 0.625016 0.000000 Na\n0.000000 0.374984 0.000000 Na\n0.374984 0.000000 0.000000 Na\n0.290312 0.290312 0.500000 Na\n0.000000 0.709688 0.500000 Na\n0.709688 0.000000 0.500000 Na\n0.666667 0.333333 0.504774 Ge\n0.333333 0.666667 0.495226 Ge\n0.000000 0.000000 0.000000 Ge\n0.086374 0.188449 0.200647 F\n0.811551 0.897925 0.200647 F\n0.102075 0.913626 0.200647 F\n0.897925 0.811551 0.799353 F\n0.913626 0.102075 0.799353 F\n0.188449 0.086374 0.799353 F\n0.553259 0.406776 0.707613 F\n0.593224 0.146483 0.707613 F\n0.853517 0.446741 0.707613 F\n0.478733 0.224827 0.302607 F\n0.775173 0.253906 0.302607 F\n0.746094 0.521267 0.302607 F\n0.253906 0.775173 0.697393 F\n0.521267 0.746094 0.697393 F\n0.224827 0.478733 0.697393 F\n0.406776 0.553259 0.292387 F\n0.446741 0.853517 0.292387 F\n0.146483 0.593224 0.292387 F\n",
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"volume": 383.1393311701352,
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{
"id": "mp-766808",
"created_at": "2022-09-04T14:47:17.620806Z",
"structure_string": "Li4 Mn8 O13 F3\n1.0\n5.992011 0.000000 0.000000\n2.993944 5.293456 0.000000\n2.478760 1.863576 9.859422\nLi Mn O F\n4 8 13 3\ndirect\n0.783222 0.836358 0.060954 Li\n0.729806 0.657745 0.443222 Li\n0.264826 0.341203 0.557478 Li\n0.231187 0.159071 0.944233 Li\n0.243427 0.260003 0.246955 Mn\n0.999913 0.994020 0.500563 Mn\n0.243862 0.745624 0.245923 Mn\n0.485117 0.511091 0.002752 Mn\n0.247797 0.751505 0.750394 Mn\n0.748548 0.248880 0.250021 Mn\n0.747944 0.251426 0.751463 Mn\n0.747985 0.750267 0.751232 Mn\n0.119977 0.650297 0.134074 O\n0.586312 0.177943 0.134347 O\n0.141578 0.098191 0.148867 O\n0.087119 0.104566 0.634527 O\n0.579415 0.619534 0.135641 O\n0.086482 0.673166 0.634929 O\n0.356224 0.401077 0.353337 O\n0.654119 0.595797 0.646208 O\n0.912055 0.317970 0.367883 O\n0.919177 0.878546 0.366669 O\n0.407037 0.398619 0.865823 O\n0.842147 0.906310 0.854713 O\n0.409530 0.830087 0.864681 O\n0.392240 0.844605 0.372598 F\n0.602924 0.136609 0.613389 F\n0.893381 0.366515 0.886838 F\n",
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"formula_full": "Li4 Mn8 O13 F3",
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},
{
"id": "mp-1093993",
"created_at": "2022-09-04T14:47:17.641503Z",
"structure_string": "Zn4 O4\n1.0\n5.637938 0.000000 0.000000\n0.000000 5.637938 0.000000\n0.000000 0.000000 3.279022\nZn O\n4 4\ndirect\n0.181258 0.181258 0.500000 Zn\n0.818742 0.818742 0.500000 Zn\n0.681258 0.318742 0.000000 Zn\n0.318742 0.681258 0.000000 Zn\n0.819230 0.180770 0.500000 O\n0.180770 0.819230 0.500000 O\n0.680770 0.680770 0.000000 O\n0.319230 0.319230 0.000000 O\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.22498865,
"band_gap": 0.7376,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.976000Z",
"spacegroup": 136
},
{
"id": "mp-1104020",
"created_at": "2022-09-04T14:47:17.643427Z",
"structure_string": "Cs2 U2 Au2 Se6\n1.0\n4.228339 0.000000 0.000000\n-2.114170 8.143383 0.000000\n0.000000 0.000000 10.774867\nCs U Au Se\n2 2 2 6\ndirect\n0.747329 0.494658 0.250000 Cs\n0.252671 0.505342 0.750000 Cs\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.458061 0.916122 0.250000 Au\n0.541939 0.083878 0.750000 Au\n0.060851 0.121702 0.250000 Se\n0.939149 0.878298 0.750000 Se\n0.382879 0.765759 0.459889 Se\n0.617121 0.234241 0.540111 Se\n0.382879 0.765759 0.040111 Se\n0.617121 0.234241 0.959889 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"U",
"Au",
"Se"
],
"chemical_system": "Au-Cs-Se-U",
"density": 7.203941748357819,
"density_atomic": 0.03234406998331394,
"volume": 371.01082226790595,
"volume_molar": 18.618994959838933,
"formula_full": "Cs2 U2 Au2 Se6",
"formula_reduced": "CsUAuSe3",
"formula_anonymous": "ABCD3",
"energy": -66.88357088,
"energy_per_atom": -5.573630906666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.05157088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9724665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.231000Z",
"spacegroup": 63
}
]
}