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{
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{
"id": "mp-26704",
"created_at": "2022-09-04T14:48:00.932483Z",
"structure_string": "Fe4 P6 O24\n1.0\n7.146799 -0.010505 -3.839099\n2.545282 6.664979 -3.846946\n0.028056 0.028573 8.562064\nFe P O\n4 6 24\ndirect\n0.859773 0.357819 0.077173 Fe\n0.647150 0.149376 0.444087 Fe\n0.352850 0.850624 0.555913 Fe\n0.140228 0.642181 0.922827 Fe\n0.533684 0.748659 0.252369 P\n0.248327 0.468620 0.253143 P\n0.751673 0.531380 0.746857 P\n0.466316 0.251341 0.747631 P\n0.032379 0.966771 0.749383 P\n0.967621 0.033229 0.250617 P\n0.744006 0.607081 0.234468 O\n0.825219 0.985665 0.596015 O\n0.818324 0.007128 0.292876 O\n0.884049 0.246004 0.238276 O\n0.174781 0.014335 0.403985 O\n0.181676 0.992872 0.707124 O\n0.115951 0.753996 0.761724 O\n0.509232 0.965967 0.296693 O\n0.218216 0.670860 0.413989 O\n0.374574 0.697251 0.064936 O\n0.190781 0.498203 0.066856 O\n0.105619 0.385881 0.239199 O\n0.520639 0.710024 0.407849 O\n0.535996 0.685928 0.712121 O\n0.781784 0.329140 0.586011 O\n0.012167 0.121476 0.939866 O\n0.987833 0.878524 0.060134 O\n0.255994 0.392919 0.765532 O\n0.464004 0.314072 0.287879 O\n0.479361 0.289976 0.592151 O\n0.894381 0.614119 0.760801 O\n0.809219 0.501797 0.933144 O\n0.625426 0.302749 0.935064 O\n0.490768 0.034033 0.703307 O\n",
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"formula_full": "Fe4 P6 O24",
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},
{
"id": "mp-1305382",
"created_at": "2022-09-04T14:48:01.105500Z",
"structure_string": "Li8 Mn6 Nb2 O16\n1.0\n-0.087580 -3.310863 5.216609\n1.837859 -2.721410 -5.217698\n8.674728 2.673038 5.018768\nLi Mn Nb O\n8 6 2 16\ndirect\n0.248958 0.743255 0.248486 Li\n0.750266 0.244651 0.748234 Li\n0.749160 0.747994 0.749817 Li\n0.255833 0.249681 0.248158 Li\n0.246800 0.241280 0.748186 Li\n0.747033 0.740714 0.248421 Li\n0.747719 0.246476 0.250345 Li\n0.248149 0.747382 0.749770 Li\n0.498900 0.996630 0.498633 Mn\n0.999974 0.498657 0.499157 Mn\n0.499770 0.497896 0.998233 Mn\n0.999267 0.497347 0.999178 Mn\n0.499709 0.998708 0.999382 Mn\n0.999627 0.997916 0.498163 Mn\n0.499094 0.497787 0.500496 Nb\n0.999047 0.998000 0.000494 Nb\n0.378736 0.661142 0.892203 O\n0.877822 0.160855 0.392489 O\n0.120119 0.836417 0.606795 O\n0.619585 0.336507 0.107358 O\n0.853036 0.601517 0.385989 O\n0.353151 0.101434 0.886242 O\n0.379867 0.153448 0.381618 O\n0.879493 0.653330 0.881832 O\n0.898207 0.119104 0.872895 O\n0.398007 0.618646 0.372701 O\n0.644749 0.894137 0.112996 O\n0.144741 0.393968 0.612966 O\n0.120114 0.343542 0.117403 O\n0.619706 0.843327 0.617428 O\n0.599375 0.375967 0.626591 O\n0.099793 0.876069 0.126483 O\n",
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"elements": [
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"chemical_system": "Li-Mn-Nb-O",
"density": 4.171971673344611,
"density_atomic": 0.09722053976861766,
"volume": 329.14855313660223,
"volume_molar": 6.194309118559246,
"formula_full": "Li8 Mn6 Nb2 O16",
"formula_reduced": "Li4Mn3NbO8",
"formula_anonymous": "AB3C4D8",
"energy": -244.04464384,
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"band_gap": 0.411,
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"is_magnetic": true,
"total_magnetization": 2.2e-06,
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"updated_at": "2021-11-28T01:38:25.482000Z",
"spacegroup": 2
},
{
"id": "mp-1221774",
"created_at": "2022-09-04T14:48:01.452893Z",
"structure_string": "Mn1 Cr1 Te2\n1.0\n2.087646 -3.615910 0.000000\n2.087646 3.615910 0.000000\n0.000000 0.000000 5.900384\nMn Cr Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.255423 Te\n0.666667 0.333333 0.744577 Te\n",
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"elements": [
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"chemical_system": "Cr-Mn-Te",
"density": 6.750467189126037,
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"volume": 89.08092999710475,
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"formula_full": "Mn1 Cr1 Te2",
"formula_reduced": "MnCrTe2",
"formula_anonymous": "ABC2",
"energy": -26.20411685,
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"energy_uncorrected": -25.36011685,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.331000Z",
"spacegroup": 164
},
{
"id": "mp-1005690",
"created_at": "2022-09-04T14:48:00.801638Z",
"structure_string": "Sm2 Co12 P7\n1.0\n4.537201 -7.858663 0.000000\n4.537201 7.858663 0.000000\n0.000000 0.000000 3.623341\nSm Co P\n2 12 7\ndirect\n0.333333 0.666667 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.099446 0.391909 0.000000 Co\n0.608091 0.707537 0.000000 Co\n0.292463 0.900554 0.000000 Co\n0.048483 0.766430 0.500000 Co\n0.233570 0.282053 0.500000 Co\n0.717947 0.951517 0.500000 Co\n0.818250 0.604260 0.000000 Co\n0.395740 0.213990 0.000000 Co\n0.786010 0.181750 0.000000 Co\n0.898890 0.436132 0.500000 Co\n0.563868 0.462758 0.500000 Co\n0.537242 0.101110 0.500000 Co\n0.774335 0.732456 0.500000 P\n0.267544 0.041879 0.500000 P\n0.958121 0.225665 0.500000 P\n0.666667 0.333333 0.000000 P\n0.070001 0.627173 0.000000 P\n0.372827 0.442828 0.000000 P\n0.557172 0.929999 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"Co",
"P"
],
"chemical_system": "Co-P-Sm",
"density": 7.870733768255685,
"density_atomic": 0.08127246013770648,
"volume": 258.39011104644806,
"volume_molar": 7.4098172367321,
"formula_full": "Sm2 Co12 P7",
"formula_reduced": "Sm2Co12P7",
"formula_anonymous": "A2B7C12",
"energy": -148.83280082,
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"updated_at": "2021-11-28T01:38:29.262000Z",
"spacegroup": 174
},
{
"id": "mp-27230",
"created_at": "2022-09-04T14:48:00.825877Z",
"structure_string": "As4 S2 O12\n1.0\n4.856632 0.000000 0.000000\n0.000000 5.079329 0.000000\n0.000000 0.000000 11.577126\nAs S O\n4 2 12\ndirect\n0.759837 0.831491 0.309209 As\n0.240163 0.831491 0.690791 As\n0.259837 0.168509 0.190791 As\n0.740163 0.168509 0.809209 As\n0.000000 0.796000 0.000000 S\n0.500000 0.204000 0.500000 S\n0.885711 0.642707 0.094641 O\n0.114289 0.642707 0.905359 O\n0.385711 0.357293 0.405359 O\n0.614289 0.357293 0.594641 O\n0.413852 0.879267 0.259402 O\n0.586148 0.879267 0.740598 O\n0.272343 0.016028 0.543765 O\n0.727657 0.016028 0.456235 O\n0.772343 0.983972 0.956235 O\n0.227657 0.983972 0.043765 O\n0.086148 0.120733 0.759402 O\n0.913852 0.120733 0.240598 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"As",
"S",
"O"
],
"chemical_system": "As-O-S",
"density": 3.2317110823707527,
"density_atomic": 0.06302751784739366,
"volume": 285.58954270708824,
"volume_molar": 9.554780143145093,
"formula_full": "As4 S2 O12",
"formula_reduced": "As2SO6",
"formula_anonymous": "AB2C6",
"energy": -116.64461988,
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"updated_at": "2021-11-28T01:38:26.038000Z",
"spacegroup": 18
},
{
"id": "mp-1097487",
"created_at": "2022-09-04T14:48:00.856327Z",
"structure_string": "Mn1 Nb2 Mo1\n1.0\n-4.923585 6.150991 9.935697\n4.923585 -6.150991 9.935697\n4.923585 6.150991 -9.935697\nMn Nb Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.263196 0.263196 Nb\n0.000000 0.736804 0.736804 Nb\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.46451045345297926,
"density_atomic": 0.003323342716356002,
"volume": 1203.6074342600282,
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"formula_full": "Mn1 Nb2 Mo1",
"formula_reduced": "MnNb2Mo",
"formula_anonymous": "ABC2",
"energy": -23.92045769,
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"updated_at": "2021-11-28T01:38:22.820000Z",
"spacegroup": 71
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{
"id": "mp-987456",
"created_at": "2022-09-04T14:48:00.872605Z",
"structure_string": "Sc7 C1 Br12\n1.0\n8.033102 0.000000 0.000000\n0.000000 11.360521 0.000000\n0.000000 -5.680261 9.838500\nSc C Br\n7 1 12\ndirect\n0.478219 0.478219 0.521781 Sc\n0.977716 0.713948 0.089489 Sc\n0.713948 0.910511 0.022284 Sc\n0.910511 0.977716 0.286052 Sc\n0.294702 0.103900 0.961034 Sc\n0.103900 0.038966 0.705298 Sc\n0.038966 0.294702 0.896100 Sc\n0.000570 0.000570 0.999430 C\n0.076909 0.694962 0.772987 Br\n0.694962 0.227013 0.923091 Br\n0.227013 0.076909 0.305038 Br\n0.841638 0.619581 0.454112 Br\n0.619581 0.545888 0.158362 Br\n0.545888 0.841638 0.380419 Br\n0.311018 0.780953 0.074627 Br\n0.780953 0.925373 0.688982 Br\n0.925373 0.311018 0.219047 Br\n0.466003 0.149049 0.612719 Br\n0.149049 0.387281 0.533997 Br\n0.387281 0.466003 0.850951 Br\n",
"nsites": 20,
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"elements": [
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"C",
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],
"chemical_system": "Br-C-Sc",
"density": 2.3775391570878703,
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"volume": 897.863713490888,
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"formula_full": "Sc7 C1 Br12",
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"spacegroup": 1
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{
"id": "mp-1047021",
"created_at": "2022-09-04T14:48:00.895934Z",
"structure_string": "Ca4 Nb4 Co2 O16\n1.0\n3.184896 9.504413 0.000000\n-3.184896 9.504413 0.000000\n0.000000 0.136812 5.475114\nCa Nb Co O\n4 4 2 16\ndirect\n0.887025 0.529984 0.255950 Ca\n0.470016 0.112975 0.244050 Ca\n0.112975 0.470016 0.744050 Ca\n0.529984 0.887025 0.755950 Ca\n0.042547 0.736268 0.250242 Nb\n0.263732 0.957453 0.249758 Nb\n0.957453 0.263732 0.749758 Nb\n0.736268 0.042547 0.750242 Nb\n0.643380 0.356620 0.250000 Co\n0.356620 0.643380 0.750000 Co\n0.056963 0.804770 0.587494 O\n0.195230 0.943037 0.912506 O\n0.943037 0.195230 0.412506 O\n0.804770 0.056963 0.087494 O\n0.299097 0.587488 0.079038 O\n0.412512 0.700903 0.420962 O\n0.700903 0.412512 0.920962 O\n0.587488 0.299097 0.579038 O\n0.879965 0.755235 0.000203 O\n0.244765 0.120035 0.499797 O\n0.467341 0.165103 0.843532 O\n0.834897 0.532659 0.656468 O\n0.532659 0.834897 0.156468 O\n0.165103 0.467341 0.343532 O\n0.755235 0.879965 0.500203 O\n0.120035 0.244765 0.999797 O\n",
"nsites": 26,
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"elements": [
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"O"
],
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"formula_full": "Ca4 Nb4 Co2 O16",
"formula_reduced": "Ca2Nb2CoO8",
"formula_anonymous": "AB2C2D8",
"energy": -216.95443885,
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"spacegroup": 15
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{
"id": "mp-763655",
"created_at": "2022-09-04T14:48:00.909085Z",
"structure_string": "Li4 Mn12 O24\n1.0\n0.012377 -4.148403 -4.269488\n0.027034 4.130071 -4.251069\n12.463923 0.031126 4.202315\nLi Mn O\n4 12 24\ndirect\n0.870176 0.614664 0.245558 Li\n0.467021 0.714864 0.419593 Li\n0.119955 0.374906 0.751015 Li\n0.212058 0.969090 0.918994 Li\n0.995579 0.493819 0.000342 Mn\n0.497105 0.493989 0.996776 Mn\n0.339644 0.838032 0.163516 Mn\n0.344188 0.337291 0.167847 Mn\n0.666005 0.161564 0.330644 Mn\n0.160581 0.161883 0.328605 Mn\n0.996071 0.494362 0.501766 Mn\n0.990245 0.995638 0.497271 Mn\n0.334249 0.843772 0.668079 Mn\n0.836149 0.845178 0.671755 Mn\n0.659582 0.168499 0.834319 Mn\n0.665058 0.666416 0.834122 Mn\n0.274043 0.740660 0.010588 O\n0.257716 0.287595 0.011185 O\n0.553295 0.575818 0.154504 O\n0.122314 0.589318 0.161749 O\n0.559900 0.083599 0.175224 O\n0.134659 0.097122 0.171390 O\n0.436316 0.396489 0.320328 O\n0.414219 0.941196 0.321813 O\n0.904894 0.368084 0.326708 O\n0.895688 0.924158 0.344282 O\n0.196208 0.230996 0.486868 O\n0.766548 0.236390 0.484969 O\n0.225697 0.757249 0.511054 O\n0.784495 0.757153 0.514556 O\n0.072254 0.056794 0.655192 O\n0.091383 0.633781 0.673347 O\n0.594409 0.636113 0.679010 O\n0.584314 0.060850 0.676407 O\n0.889498 0.931577 0.825269 O\n0.431000 0.929081 0.822184 O\n0.433054 0.408753 0.843162 O\n0.886778 0.400592 0.840308 O\n0.713942 0.254501 0.985707 O\n0.736075 0.697649 0.988125 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 440.26720970653537,
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"formula_full": "Li4 Mn12 O24",
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"spacegroup": 1
},
{
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}