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{
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{
"id": "mp-1078797",
"created_at": "2022-09-04T14:47:30.575622Z",
"structure_string": "Sm2 Mn2 Si4\n1.0\n2.000852 -8.715419 0.000000\n2.000852 8.715419 0.000000\n0.000000 0.000000 3.978513\nSm Mn Si\n2 2 4\ndirect\n0.898867 0.101133 0.750000 Sm\n0.101133 0.898867 0.250000 Sm\n0.250399 0.749601 0.750000 Mn\n0.749601 0.250399 0.250000 Mn\n0.676402 0.323598 0.750000 Si\n0.323598 0.676402 0.250000 Si\n0.535920 0.464080 0.750000 Si\n0.464080 0.535920 0.250000 Si\n",
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"formula_full": "Sm2 Mn2 Si4",
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{
"id": "mp-1094455",
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"structure_string": "Mg4 Zn2\n1.0\n1.565271 5.496127 0.000000\n-1.565271 5.496127 0.000000\n0.000000 1.505170 6.907765\nMg Zn\n4 2\ndirect\n0.004542 0.004542 0.006079 Mg\n0.335233 0.335233 0.340684 Mg\n0.658236 0.658236 0.657627 Mg\n0.280581 0.280581 0.939596 Mg\n0.610641 0.610641 0.281033 Zn\n0.944100 0.944100 0.608315 Zn\n",
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"formula_full": "Mg4 Zn2",
"formula_reduced": "Mg2Zn",
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"updated_at": "2021-11-28T01:38:12.801000Z",
"spacegroup": 8
},
{
"id": "mp-1233662",
"created_at": "2022-09-04T14:47:30.605647Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.996802 4.841108 -2.946613\n4.879845 4.733356 -2.934542\n0.051538 -4.795414 -2.950680\nMg Fe O F\n1 8 14 2\ndirect\n0.370882 0.870088 0.241818 Mg\n0.745498 0.238093 0.501612 Fe\n0.530656 0.996293 0.953042 Fe\n0.233907 0.274940 0.532512 Fe\n0.761215 0.748128 0.478448 Fe\n0.523887 0.475618 0.002930 Fe\n0.968427 0.029212 0.004431 Fe\n0.214581 0.760160 0.541764 Fe\n0.024271 0.500225 0.022774 Fe\n0.977306 0.173549 0.363190 O\n0.915740 0.242990 0.856220 O\n0.595781 0.255097 0.141953 O\n0.335311 0.006456 0.618223 O\n0.517499 0.331457 0.658121 O\n0.779575 0.581176 0.148212 O\n0.729392 0.900041 0.812572 O\n0.252658 0.427684 0.889863 O\n0.516389 0.646034 0.340461 O\n0.637492 0.974212 0.319222 O\n0.168412 0.494667 0.385973 O\n0.403749 0.757986 0.870922 O\n0.109145 0.774308 0.180250 O\n0.004666 0.847548 0.663152 O\n0.847232 0.518733 0.655887 F\n0.252993 0.101231 0.149780 F\n",
"nsites": 25,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.366841235791156,
"density_atomic": 0.08968559581743807,
"volume": 278.75156285842627,
"volume_molar": 6.714724594413724,
"formula_full": "Mg1 Fe8 O14 F2",
"formula_reduced": "MgFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -183.20423131,
"energy_per_atom": -7.3281692524,
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"updated_at": "2021-11-28T01:38:14.836000Z",
"spacegroup": 1
},
{
"id": "mp-10320",
"created_at": "2022-09-04T14:47:30.610386Z",
"structure_string": "La4 Mg2 Rh2 O12\n1.0\n5.713002 0.000000 0.000000\n0.000000 5.592479 0.000000\n0.000000 5.606204 7.939192\nLa Mg Rh O\n4 2 2 12\ndirect\n0.951824 0.738817 0.250565 La\n0.451824 0.261183 0.249435 La\n0.048176 0.261183 0.749435 La\n0.548176 0.738817 0.750565 La\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.523740 0.839635 0.247320 O\n0.023740 0.160365 0.252680 O\n0.476260 0.160365 0.752680 O\n0.976260 0.839635 0.747320 O\n0.795159 0.662137 0.546769 O\n0.295159 0.337863 0.953231 O\n0.204841 0.337863 0.453231 O\n0.704841 0.662137 0.046769 O\n0.210294 0.751486 0.046898 O\n0.710294 0.248514 0.453102 O\n0.789706 0.248514 0.953102 O\n0.289706 0.751486 0.546898 O\n",
"nsites": 20,
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"elements": [
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"Rh",
"O"
],
"chemical_system": "La-Mg-O-Rh",
"density": 6.559749277533447,
"density_atomic": 0.07884695984731077,
"volume": 253.6559435992273,
"volume_molar": 7.637758984825839,
"formula_full": "La4 Mg2 Rh2 O12",
"formula_reduced": "La2MgRhO6",
"formula_anonymous": "ABC2D6",
"energy": -155.97249377,
"energy_per_atom": -7.7986246885,
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"updated_at": "2021-11-28T01:38:10.913000Z",
"spacegroup": 14
},
{
"id": "mp-27842",
"created_at": "2022-09-04T14:47:30.615516Z",
"structure_string": "Cr2 Br2 O2\n1.0\n3.352684 0.000000 0.000000\n0.000000 3.948756 0.000000\n0.000000 0.000000 8.869270\nCr Br O\n2 2 2\ndirect\n0.250003 0.249999 0.094532 Cr\n0.750000 0.750000 0.905467 Cr\n0.250001 0.749999 0.694310 Br\n0.750001 0.250000 0.305691 Br\n0.750001 0.250000 0.954321 O\n0.250001 0.749999 0.045678 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Cr-O",
"density": 4.183165068558561,
"density_atomic": 0.05109877086916531,
"volume": 117.41965409231787,
"volume_molar": 11.785294748907473,
"formula_full": "Cr2 Br2 O2",
"formula_reduced": "CrBrO",
"formula_anonymous": "ABC",
"energy": -43.38414955,
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"energy_uncorrected": -36.94414955,
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"updated_at": "2021-11-28T01:38:15.581000Z",
"spacegroup": 59
},
{
"id": "mp-850359",
"created_at": "2022-09-04T14:47:30.626134Z",
"structure_string": "Li5 Fe5 Co2 O12\n1.0\n4.473896 2.603263 0.000000\n-4.473896 2.603263 0.000000\n0.000000 1.723096 9.720260\nLi Fe Co O\n5 5 2 12\ndirect\n0.832717 0.663006 0.257727 Li\n0.676891 0.843028 0.740752 Li\n0.336994 0.167283 0.742273 Li\n0.156972 0.323109 0.259248 Li\n0.080771 0.919229 0.500000 Li\n0.916365 0.083635 0.000000 Fe\n0.002609 0.511895 0.735762 Fe\n0.488105 0.997391 0.264238 Fe\n0.579331 0.420669 0.000000 Fe\n0.424586 0.575414 0.500000 Fe\n0.751301 0.248699 0.500000 Co\n0.248836 0.751164 0.000000 Co\n0.054853 0.233898 0.625244 O\n0.766102 0.945147 0.374756 O\n0.847441 0.350957 0.121915 O\n0.649043 0.152559 0.878085 O\n0.712576 0.540712 0.624172 O\n0.459288 0.287424 0.375828 O\n0.553597 0.722669 0.115942 O\n0.277331 0.446403 0.884058 O\n0.371295 0.851980 0.626782 O\n0.148020 0.628705 0.373218 O\n0.218061 0.053083 0.119092 O\n0.946917 0.781939 0.880908 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
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"density": 4.574831832463692,
"density_atomic": 0.10599843036566586,
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"formula_full": "Li5 Fe5 Co2 O12",
"formula_reduced": "Li5Fe5(CoO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -168.21897807000002,
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"updated_at": "2021-11-28T01:38:12.251000Z",
"spacegroup": 5
},
{
"id": "mp-1177302",
"created_at": "2022-09-04T14:47:30.645044Z",
"structure_string": "Li20 Fe8 P12 O48\n1.0\n8.820147 0.000000 0.000000\n0.000000 8.717884 0.000000\n0.000000 0.234814 12.572771\nLi Fe P O\n20 8 12 48\ndirect\n0.523082 0.172809 0.106188 Li\n0.096682 0.175073 0.439719 Li\n0.733611 0.110025 0.496450 Li\n0.660101 0.156445 0.718165 Li\n0.768067 0.051041 0.931884 Li\n0.268067 0.948959 0.068116 Li\n0.160101 0.843555 0.281835 Li\n0.233611 0.889975 0.503550 Li\n0.596682 0.824927 0.560281 Li\n0.023082 0.827191 0.893812 Li\n0.980329 0.689488 0.598394 Li\n0.403289 0.670425 0.939982 Li\n0.772362 0.628649 0.005400 Li\n0.690610 0.616218 0.247236 Li\n0.734191 0.553314 0.445724 Li\n0.234191 0.446686 0.554276 Li\n0.190610 0.383782 0.752764 Li\n0.272362 0.371351 0.994600 Li\n0.903289 0.329575 0.060018 Li\n0.480329 0.310512 0.401606 Li\n0.536507 0.992981 0.349415 Fe\n0.036507 0.007019 0.650585 Fe\n0.444297 0.000833 0.859619 Fe\n0.944297 0.999167 0.140381 Fe\n0.044646 0.501463 0.350692 Fe\n0.544646 0.498537 0.649308 Fe\n0.944383 0.502528 0.854986 Fe\n0.444383 0.497472 0.145014 Fe\n0.246037 0.194036 0.241585 P\n0.394152 0.143432 0.597429 P\n0.099070 0.142544 0.909146 P\n0.894152 0.856568 0.402571 P\n0.599070 0.857456 0.090854 P\n0.746037 0.805964 0.758415 P\n0.246125 0.698189 0.740147 P\n0.401978 0.646525 0.402258 P\n0.107768 0.643755 0.096583 P\n0.901978 0.353475 0.597742 P\n0.607768 0.356245 0.903417 P\n0.746125 0.301811 0.259853 P\n0.861486 0.211807 0.194468 O\n0.859856 0.179700 0.620424 O\n0.680271 0.209321 0.356885 O\n0.586099 0.187420 0.944084 O\n0.371265 0.154165 0.325317 O\n0.228101 0.096540 0.566925 O\n0.416283 0.134042 0.717979 O\n0.972745 0.130228 0.995317 O\n0.257282 0.090024 0.949584 O\n0.177260 0.039948 0.201062 O\n0.049627 0.040015 0.816462 O\n0.512281 0.039514 0.540265 O\n0.012281 0.960486 0.459735 O\n0.549627 0.959985 0.183538 O\n0.677260 0.960052 0.798938 O\n0.757282 0.909976 0.050416 O\n0.916283 0.865958 0.282021 O\n0.472745 0.869772 0.004683 O\n0.728101 0.903460 0.433075 O\n0.871265 0.845835 0.674683 O\n0.180271 0.790679 0.643115 O\n0.359856 0.820300 0.379576 O\n0.086099 0.812580 0.055916 O\n0.361486 0.788193 0.805532 O\n0.627207 0.714427 0.697780 O\n0.919975 0.685586 0.443127 O\n0.614817 0.682367 0.117446 O\n0.815768 0.718784 0.855654 O\n0.117543 0.651994 0.819588 O\n0.265810 0.585959 0.055547 O\n0.518875 0.634932 0.495850 O\n0.114757 0.637416 0.219465 O\n0.253611 0.562738 0.430848 O\n0.313065 0.544786 0.695144 O\n0.482332 0.571305 0.306606 O\n0.979678 0.544258 0.049731 O\n0.479678 0.455742 0.950269 O\n0.982332 0.428695 0.693394 O\n0.813065 0.455214 0.304856 O\n0.753611 0.437262 0.569152 O\n0.018875 0.365068 0.504150 O\n0.614757 0.362584 0.780535 O\n0.765810 0.414041 0.944453 O\n0.617543 0.348006 0.180412 O\n0.419975 0.314414 0.556873 O\n0.315768 0.281216 0.144346 O\n0.114817 0.317633 0.882554 O\n0.127207 0.285573 0.302220 O\n",
"nsites": 88,
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"P",
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],
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"density": 2.9633283861178996,
"density_atomic": 0.09102585300982943,
"volume": 966.7583119544875,
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"formula_full": "Li20 Fe8 P12 O48",
"formula_reduced": "Li5Fe2(PO4)3",
"formula_anonymous": "A2B3C5D12",
"energy": -631.63937444,
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"spacegroup": 4
},
{
"id": "mp-1188039",
"created_at": "2022-09-04T14:47:31.946121Z",
"structure_string": "Zr6 Ge2\n1.0\n3.070170 -5.317691 0.000000\n3.070170 5.317691 0.000000\n0.000000 0.000000 5.048107\nZr Ge\n6 2\ndirect\n0.170677 0.341355 0.250000 Zr\n0.658645 0.829323 0.250000 Zr\n0.170677 0.829323 0.250000 Zr\n0.829323 0.658645 0.750000 Zr\n0.341355 0.170677 0.750000 Zr\n0.829323 0.170677 0.750000 Zr\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n",
"nsites": 8,
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"elements": [
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],
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"formula_full": "Zr6 Ge2",
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},
{
"id": "mp-1219976",
"created_at": "2022-09-04T14:47:30.581611Z",
"structure_string": "Rb4 U4 As4 O36\n1.0\n16.640436 0.000000 0.000000\n0.000000 7.221467 0.000000\n0.000000 7.078994 7.328922\nRb U As O\n4 4 4 36\ndirect\n0.710243 0.392389 0.010899 Rb\n0.710243 0.607611 0.489101 Rb\n0.289757 0.607611 0.989101 Rb\n0.289757 0.392389 0.510899 Rb\n0.938610 0.500000 0.750000 U\n0.061390 0.500000 0.250000 U\n0.449426 0.500000 0.750000 U\n0.550574 0.500000 0.250000 U\n0.002889 0.000000 0.750000 As\n0.997111 0.000000 0.250000 As\n0.502922 0.000000 0.750000 As\n0.497078 0.000000 0.250000 As\n0.440090 0.210977 0.726321 O\n0.440090 0.789023 0.773679 O\n0.438019 0.829559 0.440552 O\n0.438019 0.170441 0.059448 O\n0.559910 0.789023 0.273679 O\n0.559910 0.210977 0.226321 O\n0.561981 0.170441 0.559448 O\n0.561981 0.829559 0.940552 O\n0.824740 0.500000 0.750000 O\n0.175260 0.500000 0.250000 O\n0.191149 0.814379 0.615114 O\n0.191149 0.185621 0.884886 O\n0.185939 0.236923 0.977155 O\n0.185939 0.763077 0.522845 O\n0.808851 0.185621 0.384886 O\n0.808851 0.814379 0.115114 O\n0.814061 0.763077 0.022845 O\n0.814061 0.236923 0.477155 O\n0.047568 0.500000 0.750000 O\n0.952432 0.500000 0.250000 O\n0.560338 0.500000 0.750000 O\n0.439662 0.500000 0.250000 O\n0.940836 0.203862 0.736628 O\n0.940836 0.796138 0.763372 O\n0.936080 0.823155 0.439625 O\n0.936080 0.176845 0.060375 O\n0.059164 0.796138 0.263372 O\n0.059164 0.203862 0.236628 O\n0.063920 0.176845 0.560375 O\n0.063920 0.823155 0.939625 O\n0.339750 0.500000 0.750000 O\n0.660250 0.500000 0.250000 O\n0.704283 0.133997 0.864489 O\n0.704283 0.866003 0.635511 O\n0.295717 0.866003 0.135511 O\n0.295717 0.133997 0.364489 O\n",
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