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{
"id": "mp-567969",
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{
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"structure_string": "Na1 V2 Bi3 O10\n1.0\n5.643958 0.000000 0.000000\n-0.796302 7.176219 0.000000\n-2.794478 -2.449887 6.216594\nNa V Bi O\n1 2 3 10\ndirect\n0.696821 0.623833 0.808821 Na\n0.650958 0.156855 0.853837 V\n0.345366 0.842888 0.139900 V\n0.913425 0.246818 0.479767 Bi\n0.090739 0.756180 0.533783 Bi\n0.306627 0.384127 0.212518 Bi\n0.742462 0.498115 0.456341 O\n0.249182 0.490252 0.518888 O\n0.842009 0.307412 0.783382 O\n0.165976 0.687497 0.218752 O\n0.434170 0.104756 0.298567 O\n0.550687 0.902780 0.692962 O\n0.869983 0.195977 0.124436 O\n0.144350 0.799425 0.872728 O\n0.628295 0.769902 0.168918 O\n0.368949 0.233182 0.836401 O\n",
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{
"id": "mp-1046228",
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"structure_string": "Mg1 Sn4 O8\n1.0\n1.612708 7.906606 0.000000\n-1.612708 7.906606 0.000000\n0.000000 6.018143 7.762855\nMg Sn O\n1 4 8\ndirect\n0.690353 0.690353 0.798638 Mg\n0.370424 0.370424 0.429488 Sn\n0.898523 0.898523 0.789942 Sn\n0.148825 0.148825 0.157550 Sn\n0.665569 0.665569 0.490574 Sn\n0.135616 0.135616 0.395011 O\n0.533704 0.533704 0.265235 O\n0.512562 0.512562 0.719068 O\n0.855384 0.855384 0.581473 O\n0.835923 0.835923 0.326675 O\n0.171315 0.171315 0.929846 O\n0.195533 0.195533 0.613377 O\n0.748661 0.748661 0.094330 O\n",
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{
"id": "mp-772500",
"created_at": "2022-09-04T14:39:07.740044Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.849405 0.000000 0.000000\n-0.052055 8.847814 0.000000\n-0.025667 -0.131013 10.230288\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.246501 0.917058 0.879039 Na\n0.999686 0.743130 0.622914 Na\n0.500033 0.742605 0.622610 Na\n0.999744 0.742877 0.126281 Na\n0.500409 0.742847 0.125769 Na\n0.501682 0.255724 0.874814 Na\n0.499722 0.257053 0.376714 Na\n0.000834 0.256215 0.376081 Na\n0.249818 0.915580 0.377047 Li\n0.980371 0.270817 0.883114 Li\n0.756485 0.088662 0.625070 Li\n0.753439 0.090384 0.124421 Li\n0.748789 0.638233 0.886521 Mn\n0.750491 0.638961 0.388090 Mn\n0.248067 0.356786 0.613364 Mn\n0.246919 0.357452 0.109944 Mn\n0.244374 0.585791 0.851708 P\n0.250286 0.595308 0.352458 P\n0.753858 0.401776 0.648446 P\n0.749237 0.404581 0.145135 P\n0.758357 0.953708 0.868147 C\n0.750221 0.947881 0.366051 C\n0.249189 0.052446 0.628760 C\n0.249358 0.058104 0.138139 C\n0.251245 0.909467 0.649220 O\n0.251218 0.914025 0.155868 O\n0.750712 0.909563 0.989191 O\n0.751211 0.905988 0.488065 O\n0.748345 0.853207 0.773213 O\n0.751035 0.845940 0.272507 O\n0.065500 0.682570 0.893252 O\n0.431162 0.673332 0.896489 O\n0.069532 0.691731 0.391751 O\n0.432508 0.692131 0.391495 O\n0.248029 0.570488 0.699622 O\n0.749663 0.562455 0.587725 O\n0.249124 0.570101 0.200791 O\n0.749840 0.564356 0.083961 O\n0.232519 0.423167 0.908309 O\n0.766057 0.422337 0.800815 O\n0.250866 0.437368 0.416542 O\n0.754226 0.427554 0.296842 O\n0.569036 0.307098 0.612259 O\n0.930745 0.306558 0.602362 O\n0.566006 0.309317 0.106777 O\n0.927144 0.307654 0.100451 O\n0.247093 0.147499 0.727845 O\n0.246893 0.149452 0.238836 O\n0.249288 0.103383 0.509597 O\n0.249644 0.115378 0.021239 O\n0.774841 0.095249 0.839356 O\n0.748646 0.088653 0.334985 O\n",
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"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
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{
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"structure_string": "Li12 Fe2 N8\n1.0\n6.477045 0.000000 0.000000\n0.000000 6.477045 0.000000\n0.000000 0.000000 4.900533\nLi Fe N\n12 2 8\ndirect\n0.000000 0.500000 0.611738 Li\n0.500000 0.000000 0.888262 Li\n0.500000 0.000000 0.388262 Li\n0.000000 0.500000 0.111738 Li\n0.215181 0.215181 0.500000 Li\n0.784819 0.784819 0.500000 Li\n0.715181 0.715181 0.000000 Li\n0.284819 0.284819 0.000000 Li\n0.784819 0.215181 0.500000 Li\n0.215181 0.784819 0.500000 Li\n0.284819 0.715181 0.000000 Li\n0.715181 0.284819 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.265508 0.500000 0.314606 N\n0.734492 0.500000 0.314606 N\n0.765508 0.000000 0.185394 N\n0.234492 0.000000 0.185394 N\n0.500000 0.265508 0.685394 N\n0.500000 0.734492 0.685394 N\n0.000000 0.765508 0.814606 N\n0.000000 0.234492 0.814606 N\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.900659 0.000000 0.000000\n0.000000 5.162968 0.000000\n0.000000 1.837594 19.437885\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.117119 0.122206 Li\n0.500000 0.369808 0.372396 Li\n0.500000 0.630192 0.627604 Li\n0.500000 0.882881 0.877794 Li\n0.000000 0.612891 0.119264 Li\n0.000000 0.878936 0.372028 Li\n0.000000 0.121064 0.627972 Li\n0.000000 0.387109 0.880736 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.248392 0.248998 Co\n0.000000 0.751608 0.751002 Co\n0.500000 0.747313 0.249525 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.252687 0.750475 Co\n0.500000 0.829932 0.055418 O\n0.500000 0.067803 0.307214 O\n0.500000 0.326815 0.555860 O\n0.500000 0.569656 0.807060 O\n0.000000 0.281372 0.057971 O\n0.000000 0.564902 0.309038 O\n0.000000 0.832992 0.558323 O\n0.000000 0.070347 0.806827 O\n0.500000 0.430344 0.192940 O\n0.500000 0.673185 0.444140 O\n0.500000 0.932197 0.692786 O\n0.500000 0.170068 0.944582 O\n0.000000 0.929653 0.193173 O\n0.000000 0.167008 0.441677 O\n0.000000 0.435098 0.690962 O\n0.000000 0.718628 0.942029 O\n",
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{
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{
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"structure_string": "Mn2 Si1 W1\n1.0\n-5.082613 5.170883 7.312711\n5.082613 -5.170883 7.312711\n5.082613 5.170883 -7.312711\nMn Si W\n2 1 1\ndirect\n0.000000 0.227464 0.227464 Mn\n0.000000 0.772536 0.772536 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 W\n",
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{
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"structure_string": "Sr18 La10 Br66\n1.0\n11.976373 0.000000 0.000000\n-3.932934 11.355966 0.000000\n-3.983597 -5.399476 21.839391\nSr La Br\n18 10 66\ndirect\n0.922364 0.248174 0.929718 Sr\n0.319290 0.089152 0.968858 Sr\n0.473843 0.020637 0.193688 Sr\n0.867455 0.265793 0.338086 Sr\n0.244896 0.132975 0.378309 Sr\n0.681498 0.402112 0.540053 Sr\n0.071673 0.245965 0.563234 Sr\n0.761287 0.354692 0.120750 Sr\n0.133825 0.221281 0.157697 Sr\n0.866175 0.778719 0.842303 Sr\n0.238713 0.645308 0.879250 Sr\n0.928327 0.754035 0.436766 Sr\n0.318502 0.597888 0.459947 Sr\n0.755104 0.867025 0.621691 Sr\n0.132545 0.734207 0.661914 Sr\n0.526157 0.979363 0.806312 Sr\n0.680710 0.910848 0.031142 Sr\n0.077636 0.751826 0.070282 Sr\n0.380490 0.044358 0.586000 La\n0.178065 0.140124 0.765467 La\n0.857064 0.352739 0.733807 La\n0.627171 0.456096 0.926963 La\n0.463464 0.539997 0.686362 La\n0.536536 0.460003 0.313638 La\n0.372829 0.543904 0.073037 La\n0.142936 0.647261 0.266193 La\n0.821935 0.859876 0.234533 La\n0.619510 0.955642 0.414000 La\n0.771435 0.138464 0.787120 Br\n0.944633 0.148983 0.672227 Br\n0.624385 0.204678 0.918304 Br\n0.737896 0.046664 0.193541 Br\n0.156452 0.008802 0.635795 Br\n0.058822 0.072430 0.876131 Br\n0.655423 0.186582 0.624651 Br\n0.446944 0.185792 0.739696 Br\n0.813206 0.226586 0.476462 Br\n0.587247 0.118928 0.335208 Br\n0.477279 0.121608 0.471314 Br\n0.154082 0.040756 0.485811 Br\n0.355317 0.293778 0.883782 Br\n0.886625 0.183854 0.060305 Br\n0.823905 0.458606 0.857488 Br\n0.555059 0.106031 0.072255 Br\n0.948577 0.433623 0.625190 Br\n0.244524 0.039239 0.093442 Br\n0.394484 0.303896 0.587888 Br\n0.976587 0.373072 0.223826 Br\n0.345295 0.202210 0.262977 Br\n0.659458 0.314832 0.237777 Br\n0.036730 0.124299 0.275781 Br\n0.245451 0.357555 0.708309 Br\n0.706947 0.503041 0.690298 Br\n0.079999 0.357557 0.825207 Br\n0.756037 0.465244 0.408532 Br\n0.573969 0.566496 0.821269 Br\n0.447167 0.391090 0.426621 Br\n0.803695 0.719620 0.970853 Br\n0.468956 0.614098 0.961728 Br\n0.122760 0.318769 0.436864 Br\n0.143680 0.530807 0.980887 Br\n0.856320 0.469193 0.019113 Br\n0.877240 0.681231 0.563136 Br\n0.531044 0.385902 0.038272 Br\n0.196305 0.280380 0.029147 Br\n0.552833 0.608910 0.573379 Br\n0.426031 0.433504 0.178731 Br\n0.243963 0.534756 0.591468 Br\n0.920001 0.642443 0.174793 Br\n0.293053 0.496959 0.309702 Br\n0.754549 0.642445 0.291691 Br\n0.963270 0.875701 0.724219 Br\n0.340542 0.685168 0.762223 Br\n0.654705 0.797790 0.737023 Br\n0.023413 0.626928 0.776174 Br\n0.605516 0.696104 0.412112 Br\n0.755476 0.960761 0.906558 Br\n0.051423 0.566377 0.374810 Br\n0.444941 0.893969 0.927745 Br\n0.176095 0.541394 0.142512 Br\n0.113375 0.816146 0.939695 Br\n0.644683 0.706222 0.116218 Br\n0.845918 0.959244 0.514189 Br\n0.522721 0.878392 0.528686 Br\n0.412753 0.881072 0.664792 Br\n0.186794 0.773414 0.523538 Br\n0.553056 0.814208 0.260304 Br\n0.344577 0.813418 0.375349 Br\n0.941178 0.927570 0.123869 Br\n0.843548 0.991198 0.364205 Br\n0.262104 0.953336 0.806459 Br\n0.375615 0.795322 0.081696 Br\n0.055367 0.851017 0.327773 Br\n0.228565 0.861536 0.212880 Br\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Sr",
"La",
"Br"
],
"chemical_system": "Br-La-Sr",
"density": 4.606594610183755,
"density_atomic": 0.031647392461964935,
"volume": 2970.2289094740695,
"volume_molar": 19.028868704546962,
"formula_full": "Sr18 La10 Br66",
"formula_reduced": "Sr9La5Br33",
"formula_anonymous": "A5B9C33",
"energy": -416.00914928,
"energy_per_atom": -4.425629247659574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.76514928000006,
"band_gap": 2.8755999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.920000Z",
"spacegroup": 2
},
{
"id": "mp-975641",
"created_at": "2022-09-04T14:39:07.752645Z",
"structure_string": "Pr3 Cd1\n1.0\n-2.481509 2.481509 5.124035\n2.481509 -2.481509 5.124035\n2.481509 2.481509 -5.124035\nPr Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.040569885019982,
"density_atomic": 0.031692478410580864,
"volume": 126.21291235666057,
"volume_molar": 19.00179809853383,
"formula_full": "Pr3 Cd1",
"formula_reduced": "Pr3Cd",
"formula_anonymous": "AB3",
"energy": -15.67561865,
"energy_per_atom": -3.9189046625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.67561865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.486000Z",
"spacegroup": 139
},
{
"id": "mp-1035597",
"created_at": "2022-09-04T14:39:07.755654Z",
"structure_string": "Mg14 Cr1 Fe1 O16\n1.0\n8.520667 0.000000 0.000000\n0.000000 8.520667 0.000000\n0.000000 0.000000 4.308859\nMg Cr Fe O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248281 0.500000 Mg\n0.000000 0.751719 0.500000 Mg\n0.500000 0.248897 0.500000 Mg\n0.500000 0.751103 0.500000 Mg\n0.248281 0.000000 0.500000 Mg\n0.248897 0.500000 0.500000 Mg\n0.751719 0.000000 0.500000 Mg\n0.751103 0.500000 0.500000 Mg\n0.248033 0.248033 0.000000 Mg\n0.248033 0.751967 0.000000 Mg\n0.751967 0.248033 0.000000 Mg\n0.751967 0.751967 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Fe\n0.258797 0.000000 0.000000 O\n0.252192 0.500000 0.000000 O\n0.741203 0.000000 0.000000 O\n0.747808 0.500000 0.000000 O\n0.250388 0.250388 0.500000 O\n0.250388 0.749612 0.500000 O\n0.749612 0.250388 0.500000 O\n0.749612 0.749612 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.258797 0.000000 O\n0.000000 0.741203 0.000000 O\n0.500000 0.252192 0.000000 O\n0.500000 0.747808 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Mg-O",
"density": 3.737445760074755,
"density_atomic": 0.10229172678229351,
"volume": 312.8307733831231,
"volume_molar": 5.8872217230400885,
"formula_full": "Mg14 Cr1 Fe1 O16",
"formula_reduced": "Mg14CrFeO16",
"formula_anonymous": "ABC14D16",
"energy": -210.29941588000003,
"energy_per_atom": -6.571856746250001,
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"formation_energy": null,
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"energy_uncorrected": -195.05241588,
"band_gap": 2.3684000000000003,
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"total_magnetization": 7.3335243,
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"updated_at": "2021-11-28T01:34:35.078000Z",
"spacegroup": 123
}
]
}