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{
"id": "mp-1227895",
"created_at": "2022-09-04T14:48:22.193884Z",
"structure_string": "Ca15 Ni1 Ir4 O24\n1.0\n4.692879 4.620313 0.000000\n-4.692879 4.620313 0.000000\n0.000000 0.310554 13.131066\nCa Ni Ir O\n15 1 4 24\ndirect\n0.104483 0.895517 0.000000 Ca\n0.111366 0.888634 0.500000 Ca\n0.747564 0.602023 0.177330 Ca\n0.751741 0.613571 0.679987 Ca\n0.386429 0.248259 0.320013 Ca\n0.397977 0.252436 0.822670 Ca\n0.251226 0.386495 0.066952 Ca\n0.249993 0.387949 0.570362 Ca\n0.613505 0.748774 0.933048 Ca\n0.612051 0.750007 0.429638 Ca\n0.888494 0.114992 0.245249 Ca\n0.885008 0.111506 0.754751 Ca\n0.750091 0.249909 0.500000 Ca\n0.250654 0.750882 0.249788 Ca\n0.249118 0.749346 0.750212 Ca\n0.749868 0.250132 0.000000 Ni\n0.501990 0.001286 0.123338 Ir\n0.499678 0.000377 0.625740 Ir\n0.998714 0.498010 0.876662 Ir\n0.999623 0.500322 0.374260 Ir\n0.796822 0.960918 0.081738 O\n0.796269 0.944440 0.589270 O\n0.584875 0.296243 0.141225 O\n0.574568 0.297914 0.655521 O\n0.457671 0.081833 0.976373 O\n0.444134 0.073874 0.477052 O\n0.074758 0.444772 0.226551 O\n0.070154 0.443844 0.727675 O\n0.296477 0.573011 0.902236 O\n0.296348 0.571562 0.403184 O\n0.944187 0.797002 0.338516 O\n0.945025 0.795447 0.839000 O\n0.204553 0.054975 0.161000 O\n0.202998 0.055813 0.661484 O\n0.426989 0.703523 0.097764 O\n0.428438 0.703652 0.596816 O\n0.556156 0.929846 0.272325 O\n0.555228 0.925242 0.773449 O\n0.918167 0.542329 0.023627 O\n0.926126 0.555866 0.522948 O\n0.702086 0.425432 0.344479 O\n0.703757 0.415125 0.858775 O\n0.039082 0.203178 0.918262 O\n0.055560 0.203731 0.410730 O\n",
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"elements": [
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],
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"density": 5.286136471866801,
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"volume": 569.4305115295176,
"volume_molar": 7.7936152124308125,
"formula_full": "Ca15 Ni1 Ir4 O24",
"formula_reduced": "Ca15Ni(IrO6)4",
"formula_anonymous": "AB4C15D24",
"energy": -305.74070863,
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"updated_at": "2021-11-28T01:39:38.881000Z",
"spacegroup": 5
},
{
"id": "mp-1279155",
"created_at": "2022-09-04T14:48:22.299048Z",
"structure_string": "Sr2 Mn4 Bi2 O12\n1.0\n4.064403 3.981141 0.023639\n-3.960612 7.831806 -3.885321\n-4.001150 -0.033703 3.856585\nSr Mn Bi O\n2 4 2 12\ndirect\n0.016531 0.988781 0.041523 Sr\n0.040814 0.484283 0.547768 Sr\n0.775426 0.856682 0.425368 Mn\n0.304588 0.609788 0.186620 Mn\n0.782462 0.355180 0.929958 Mn\n0.280374 0.107918 0.682947 Mn\n0.456575 0.769164 0.750484 Bi\n0.458592 0.270570 0.248705 Bi\n0.484793 0.957340 0.031364 O\n0.515624 0.457843 0.541743 O\n0.101885 0.743164 0.829755 O\n0.088710 0.242836 0.323474 O\n0.510248 0.970050 0.574216 O\n0.556346 0.465987 0.076626 O\n0.083809 0.730180 0.317549 O\n0.059285 0.232285 0.826797 O\n0.595554 0.706634 0.375205 O\n0.551338 0.209332 0.856683 O\n0.014661 0.982931 0.518822 O\n0.071241 0.484620 0.037681 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Bi-Mn-O-Sr",
"density": 6.792585444576254,
"density_atomic": 0.08140917947971597,
"volume": 245.6725412025953,
"volume_molar": 7.3973731199446435,
"formula_full": "Sr2 Mn4 Bi2 O12",
"formula_reduced": "SrMn2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -150.09763438,
"energy_per_atom": -7.504881718999999,
"energy_above_hull": null,
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"band_gap": 0.8914,
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"updated_at": "2021-11-28T01:39:08.679000Z",
"spacegroup": 1
},
{
"id": "mp-36225",
"created_at": "2022-09-04T14:48:22.315978Z",
"structure_string": "Na3 Zr1 F7\n1.0\n3.880899 3.894111 0.000000\n-3.880899 3.894111 0.000000\n0.000000 3.575829 5.233488\nNa Zr F\n3 1 7\ndirect\n0.226590 0.760632 0.508713 Na\n0.507808 0.507808 0.967131 Na\n0.760632 0.226590 0.508713 Na\n0.048516 0.048516 0.970257 Zr\n0.843951 0.843951 0.855372 F\n0.357620 0.899008 0.759532 F\n0.036001 0.669827 0.242205 F\n0.899008 0.357620 0.759532 F\n0.376378 0.376378 0.717021 F\n0.669827 0.036001 0.242205 F\n0.148668 0.148668 0.219317 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-Na-Zr",
"density": 3.0776887568436004,
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"volume": 158.1837603981178,
"volume_molar": 8.660044282396175,
"formula_full": "Na3 Zr1 F7",
"formula_reduced": "Na3ZrF7",
"formula_anonymous": "AB3C7",
"energy": -64.4668271,
"energy_per_atom": -5.860620645454546,
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"updated_at": "2021-11-28T01:39:47.746000Z",
"spacegroup": 8
},
{
"id": "mp-1003735",
"created_at": "2022-09-04T14:48:22.319118Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n2.849653 5.021087 0.000000\n-2.849653 5.021087 0.000000\n0.000000 0.068393 10.901581\nMg Mn O\n4 8 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.987561 0.012439 0.250000 Mg\n0.012439 0.987561 0.750000 Mg\n0.279753 0.776225 0.017652 Mn\n0.223775 0.720247 0.482348 Mn\n0.720247 0.223775 0.982348 Mn\n0.776225 0.279753 0.517652 Mn\n0.714466 0.731311 0.764487 Mn\n0.731311 0.714466 0.264487 Mn\n0.268689 0.285534 0.735513 Mn\n0.285534 0.268689 0.235513 Mn\n0.914282 0.886329 0.079134 O\n0.886329 0.914282 0.579134 O\n0.374371 0.403051 0.065981 O\n0.403051 0.374371 0.565981 O\n0.378226 0.903876 0.183040 O\n0.378185 0.920685 0.672139 O\n0.920685 0.378185 0.172139 O\n0.903876 0.378226 0.683040 O\n0.625629 0.596949 0.934019 O\n0.596949 0.625629 0.434019 O\n0.085718 0.113671 0.920866 O\n0.113671 0.085718 0.420866 O\n0.079315 0.621815 0.827861 O\n0.096124 0.621774 0.316960 O\n0.621774 0.096124 0.816960 O\n0.621815 0.079315 0.327861 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mn",
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],
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"density": 4.219459614387738,
"density_atomic": 0.08975296898183979,
"volume": 311.9673958157907,
"volume_molar": 6.709684179047596,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -223.01500309,
"energy_per_atom": -7.964821538928571,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:37.248000Z",
"spacegroup": 15
},
{
"id": "mp-35909",
"created_at": "2022-09-04T14:48:22.166386Z",
"structure_string": "Ag2 Bi2 I8\n1.0\n-4.402388 4.464136 6.436530\n4.402388 -4.464136 6.436530\n4.402388 4.464136 -6.436530\nAg Bi I\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.224202 0.240824 0.983378 I\n0.757445 0.240824 0.516622 I\n0.745240 0.245512 0.000272 I\n0.745240 0.744968 0.499728 I\n0.254760 0.255032 0.500272 I\n0.242555 0.759176 0.483378 I\n0.254760 0.754488 0.999728 I\n0.775798 0.759176 0.016622 I\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ag-Bi-I",
"density": 5.41146151853963,
"density_atomic": 0.023716124633640107,
"volume": 505.9848598947998,
"volume_molar": 25.392600405961364,
"formula_full": "Ag2 Bi2 I8",
"formula_reduced": "AgBiI4",
"formula_anonymous": "ABC4",
"energy": -33.16127657,
"energy_per_atom": -2.7634397141666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:12.703000Z",
"spacegroup": 74
},
{
"id": "mp-758621",
"created_at": "2022-09-04T14:48:22.564737Z",
"structure_string": "V4 C8 O24\n1.0\n-5.011878 5.011878 4.635057\n5.011878 -5.011878 4.635057\n5.011878 5.011878 -4.635057\nV C O\n4 8 24\ndirect\n0.404700 0.875000 0.029700 V\n0.125000 0.154700 0.529700 V\n0.845300 0.375000 0.970300 V\n0.625000 0.595300 0.470300 V\n0.947123 0.608211 0.765745 C\n0.391789 0.157534 0.338912 C\n0.431378 0.592466 0.734255 C\n0.842466 0.181378 0.234255 C\n0.818622 0.052877 0.661088 C\n0.302877 0.568622 0.161088 C\n0.407534 0.141789 0.838912 C\n0.858211 0.697123 0.265745 C\n0.529286 0.312535 0.357593 O\n0.134857 0.687672 0.856439 O\n0.482508 0.765686 0.847497 O\n0.828307 0.470714 0.783248 O\n0.331811 0.984314 0.216822 O\n0.528418 0.581233 0.643561 O\n0.015686 0.232508 0.347497 O\n0.295059 0.437465 0.716752 O\n0.687465 0.045059 0.216752 O\n0.954941 0.171693 0.642407 O\n0.312328 0.168767 0.447185 O\n0.421693 0.704941 0.142407 O\n0.721582 0.865143 0.552815 O\n0.115143 0.471582 0.052815 O\n0.937672 0.884857 0.356439 O\n0.562535 0.279286 0.857593 O\n0.234314 0.081811 0.716822 O\n0.364989 0.517492 0.283178 O\n0.418767 0.062328 0.947185 O\n0.918189 0.635011 0.152503 O\n0.720714 0.578307 0.283248 O\n0.767492 0.114989 0.783178 O\n0.885011 0.668189 0.652503 O\n0.831233 0.278418 0.143561 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.438292302014341,
"density_atomic": 0.07730123787150664,
"volume": 465.7105240648372,
"volume_molar": 7.790484248143937,
"formula_full": "V4 C8 O24",
"formula_reduced": "V(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -298.89492829999995,
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"spacegroup": 122
},
{
"id": "mp-758207",
"created_at": "2022-09-04T14:48:23.768764Z",
"structure_string": "Li2 Mn3 P9 O28\n1.0\n7.084481 0.000000 0.000000\n-1.310221 8.792202 0.000000\n-2.985740 -3.719933 7.845126\nLi Mn P O\n2 3 9 28\ndirect\n0.711867 0.961332 0.227385 Li\n0.288133 0.038668 0.772615 Li\n0.500000 0.500000 0.000000 Mn\n0.240571 0.985790 0.240607 Mn\n0.759429 0.014210 0.759393 Mn\n0.301097 0.754767 0.445896 P\n0.785938 0.761335 0.931423 P\n0.689086 0.707633 0.421400 P\n0.157184 0.681196 0.893222 P\n0.000000 0.500000 0.500000 P\n0.310914 0.292367 0.578600 P\n0.842816 0.318804 0.106778 P\n0.698903 0.245233 0.554104 P\n0.214062 0.238665 0.068577 P\n0.400849 0.908190 0.616671 O\n0.902320 0.907687 0.107531 O\n0.285215 0.863314 0.022063 O\n0.810633 0.886493 0.560267 O\n0.726774 0.811857 0.784545 O\n0.227837 0.790647 0.289780 O\n0.655474 0.709249 0.251139 O\n0.119369 0.665443 0.707639 O\n0.587650 0.648297 0.911146 O\n0.107312 0.627757 0.428570 O\n0.463716 0.648187 0.426140 O\n0.931472 0.642525 0.896412 O\n0.235880 0.546224 0.934090 O\n0.781610 0.567931 0.458101 O\n0.764120 0.453776 0.065910 O\n0.218390 0.432069 0.541899 O\n0.536284 0.351813 0.573860 O\n0.068528 0.357475 0.103588 O\n0.412350 0.351703 0.088854 O\n0.892688 0.372243 0.571430 O\n0.344526 0.290751 0.748861 O\n0.880631 0.334557 0.292361 O\n0.273226 0.188143 0.215455 O\n0.772163 0.209353 0.710220 O\n0.714785 0.136686 0.977937 O\n0.189367 0.113507 0.439733 O\n0.599151 0.091810 0.383329 O\n0.097680 0.092313 0.892469 O\n",
"nsites": 42,
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"elements": [
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"Mn",
"P",
"O"
],
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"volume": 488.658683306326,
"volume_molar": 7.006598510635613,
"formula_full": "Li2 Mn3 P9 O28",
"formula_reduced": "Li2Mn3P9O28",
"formula_anonymous": "A2B3C9D28",
"energy": -323.88070538,
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{
"id": "mp-675048",
"created_at": "2022-09-04T14:48:23.775055Z",
"structure_string": "Sr6 Nd8 O18\n1.0\n7.532636 0.000000 0.000000\n-2.290119 7.877517 0.000000\n-1.725592 -1.650241 9.311309\nSr Nd O\n6 8 18\ndirect\n0.265744 0.717055 0.988874 Sr\n0.611427 0.750527 0.373057 Sr\n0.635852 0.564222 0.050140 Sr\n0.966844 0.090161 0.414942 Sr\n0.904869 0.355649 0.904800 Sr\n0.581086 0.079655 0.636650 Sr\n0.558082 0.112924 0.086639 Nd\n0.944537 0.949907 0.025889 Nd\n0.103791 0.626360 0.648433 Nd\n0.581528 0.588489 0.699496 Nd\n0.242619 0.356311 0.287835 Nd\n0.174305 0.799914 0.350847 Nd\n0.214873 0.164887 0.776661 Nd\n0.729560 0.370159 0.417107 Nd\n0.185083 0.048786 0.244747 O\n0.176587 0.968854 0.576310 O\n0.434903 0.758248 0.581622 O\n0.633139 0.053642 0.370843 O\n0.300582 0.625754 0.212102 O\n0.602900 0.849160 0.007438 O\n0.064661 0.501038 0.420241 O\n0.287925 0.494630 0.813136 O\n0.799238 0.644065 0.557990 O\n0.869472 0.768421 0.254114 O\n0.886997 0.651638 0.901928 O\n0.448852 0.355607 0.514834 O\n0.521525 0.374630 0.207874 O\n0.251598 0.990995 0.942237 O\n0.564464 0.262681 0.880112 O\n0.902260 0.220418 0.146343 O\n0.891107 0.325725 0.634086 O\n0.918193 0.078890 0.826673 O\n",
"nsites": 32,
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"elements": [
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"density": 5.913557421012688,
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"volume": 552.5188124830013,
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"formula_full": "Sr6 Nd8 O18",
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"energy": -241.63683032,
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"spacegroup": 1
},
{
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