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{
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{
"id": "mp-1175039",
"created_at": "2022-09-04T14:42:23.939340Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.964845 0.000000 0.000000\n-1.122842 7.725043 0.000000\n-0.207933 -3.654909 9.474647\nLi Mn Co O\n7 2 3 12\ndirect\n0.176118 0.336701 0.922000 Li\n0.827970 0.662416 0.579019 Li\n0.511257 0.010826 0.248490 Li\n0.819053 0.665944 0.091416 Li\n0.498777 0.000458 0.750840 Li\n0.170050 0.331592 0.406018 Li\n0.650356 0.327746 0.172741 Li\n0.007544 0.012006 0.008549 Mn\n0.002883 0.995808 0.498085 Mn\n0.672095 0.332453 0.663063 Co\n0.314369 0.652026 0.325174 Co\n0.338872 0.665934 0.830972 Co\n0.561955 0.147593 0.963211 O\n0.239561 0.494190 0.632390 O\n0.942338 0.829222 0.301928 O\n0.260209 0.522553 0.143900 O\n0.927979 0.828815 0.803534 O\n0.628713 0.169129 0.467116 O\n0.740530 0.504370 0.867582 O\n0.381993 0.823940 0.525602 O\n0.073614 0.154357 0.195338 O\n0.445002 0.852564 0.033297 O\n0.093199 0.164687 0.698132 O\n0.715564 0.514670 0.371605 O\n",
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{
"id": "mp-1217636",
"created_at": "2022-09-04T14:42:39.411071Z",
"structure_string": "Tb3 Si3 Ni1\n1.0\n-1.967553 2.077022 8.730318\n1.967553 -2.077022 8.730318\n1.967553 2.077022 -8.730318\nTb Si Ni\n3 3 1\ndirect\n0.815002 0.315002 0.500000 Tb\n0.181784 0.681784 0.500000 Tb\n0.000733 0.000733 0.000000 Tb\n0.637716 0.137716 0.500000 Si\n0.356497 0.856497 0.500000 Si\n0.440679 0.440679 0.000000 Si\n0.567590 0.567590 0.000000 Ni\n",
"nsites": 7,
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"elements": [
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"Si",
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],
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"density_atomic": 0.04905016234979598,
"volume": 142.71104650133978,
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"formula_full": "Tb3 Si3 Ni1",
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"formula_anonymous": "AB3C3",
"energy": -41.22464179,
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"updated_at": "2021-11-28T01:35:51.324000Z",
"spacegroup": 44
},
{
"id": "mp-1517111",
"created_at": "2022-09-04T14:42:39.451616Z",
"structure_string": "Ca1 Sm1 Fe4 O12\n1.0\n3.797488 -3.792449 0.000000\n3.797488 3.792449 0.000000\n0.000000 0.000000 7.636868\nCa Sm Fe O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 -0.000000 0.500000 Sm\n0.000000 0.500000 0.247628 Fe\n0.000000 0.500000 0.752372 Fe\n0.500000 -0.000000 0.247628 Fe\n0.500000 -0.000000 0.752372 Fe\n0.240536 0.240536 0.257517 O\n0.240536 0.240536 0.742483 O\n0.759464 0.759464 0.742483 O\n0.759464 0.759464 0.257517 O\n0.751533 0.248467 0.256029 O\n0.751533 0.248467 0.743971 O\n0.248467 0.751533 0.743971 O\n0.248467 0.751533 0.256029 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sm",
"density": 4.57324712191969,
"density_atomic": 0.08182972016076462,
"volume": 219.96897905353669,
"volume_molar": 7.359356414966053,
"formula_full": "Ca1 Sm1 Fe4 O12",
"formula_reduced": "CaSm(FeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -129.56802864,
"energy_per_atom": -7.198223813333333,
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"updated_at": "2021-11-28T01:35:53.392000Z",
"spacegroup": 123
},
{
"id": "mp-1523267",
"created_at": "2022-09-04T14:42:39.734734Z",
"structure_string": "K1 Sr1 Eu1 W1 O6\n1.0\n0.000000 -4.240792 -4.240792\n4.240792 -0.000000 -4.240792\n4.240792 -4.240792 0.000000\nK Sr Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 W\n0.730244 0.269756 0.269756 O\n0.269756 0.730244 0.730244 O\n0.730244 0.269756 0.730244 O\n0.269756 0.730244 0.269756 O\n0.730244 0.730244 0.269756 O\n0.269756 0.269756 0.730244 O\n",
"nsites": 10,
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"elements": [
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"Sr",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-K-O-Sr-W",
"density": 6.080172551399005,
"density_atomic": 0.06555851211833504,
"volume": 152.53549351378973,
"volume_molar": 9.185902128361088,
"formula_full": "K1 Sr1 Eu1 W1 O6",
"formula_reduced": "KSrEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.70092500000001,
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"spacegroup": 216
},
{
"id": "mp-1100661",
"created_at": "2022-09-04T14:42:23.936149Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.437540 2.589977 0.000000\n-1.437540 2.589977 0.000000\n0.000000 1.138298 38.908128\nLi Mn Co O\n9 2 5 16\ndirect\n0.698995 0.698995 0.932706 Li\n0.053808 0.053808 0.813431 Li\n0.439782 0.439782 0.687444 Li\n0.804654 0.804654 0.564704 Li\n0.192031 0.192031 0.435216 Li\n0.563713 0.563713 0.312071 Li\n0.936076 0.936076 0.188030 Li\n0.309071 0.309071 0.065487 Li\n0.374352 0.374352 0.875437 Li\n0.002793 0.002793 0.000899 Mn\n0.498117 0.498117 0.499844 Mn\n0.750648 0.750648 0.749302 Co\n0.123750 0.123750 0.625421 Co\n0.876771 0.876771 0.374318 Co\n0.250463 0.250463 0.249917 Co\n0.623544 0.623544 0.125769 Co\n0.361158 0.361158 0.973864 O\n0.716360 0.716360 0.842716 O\n0.100103 0.100103 0.720626 O\n0.466821 0.466821 0.595953 O\n0.866883 0.866883 0.470940 O\n0.218850 0.218850 0.345723 O\n0.593630 0.593630 0.221070 O\n0.968429 0.968429 0.096111 O\n0.033883 0.033883 0.907598 O\n0.400910 0.400910 0.776590 O\n0.782561 0.782561 0.653925 O\n0.129368 0.129368 0.528574 O\n0.533056 0.533056 0.403720 O\n0.907228 0.907228 0.278754 O\n0.281216 0.281216 0.154261 O\n0.640975 0.640975 0.029580 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.143831599221777,
"density_atomic": 0.11044951200976398,
"volume": 289.7251370125667,
"volume_molar": 5.4523923649998824,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -205.11799118,
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"updated_at": "2021-11-28T01:35:43.888000Z",
"spacegroup": 8
},
{
"id": "mp-582060",
"created_at": "2022-09-04T14:42:23.931998Z",
"structure_string": "Cu6 Se6\n1.0\n1.975632 -3.421895 0.000000\n1.975632 3.421895 0.000000\n0.000000 0.000000 17.501483\nCu Se\n6 6\ndirect\n0.666667 0.333333 0.537722 Cu\n0.333333 0.666667 0.037722 Cu\n0.666667 0.333333 0.962278 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.333333 0.666667 0.462278 Cu\n0.000000 0.000000 0.413104 Se\n0.000000 0.000000 0.913104 Se\n0.000000 0.000000 0.086896 Se\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n0.000000 0.000000 0.586896 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 6.000064521614582,
"density_atomic": 0.05071117444982239,
"volume": 236.63423555440903,
"volume_molar": 11.875372292863734,
"formula_full": "Cu6 Se6",
"formula_reduced": "CuSe",
"formula_anonymous": "AB",
"energy": -47.16268649,
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"spacegroup": 194
},
{
"id": "mp-530701",
"created_at": "2022-09-04T14:42:23.930410Z",
"structure_string": "Ni5 Mo24 Se32\n1.0\n6.831870 0.000000 0.000000\n-0.093538 6.838018 0.000000\n-0.444909 -0.772495 27.231215\nNi Mo Se\n5 24 32\ndirect\n0.065321 0.502528 0.291251 Ni\n0.498535 0.160874 0.015347 Ni\n0.939623 0.496230 0.460092 Ni\n0.842915 0.928043 0.874412 Ni\n0.845377 0.931368 0.625184 Ni\n0.242884 0.412247 0.888115 Mo\n0.249108 0.412847 0.638374 Mo\n0.217865 0.416892 0.384933 Mo\n0.236922 0.416881 0.140090 Mo\n0.429129 0.532217 0.807873 Mo\n0.432051 0.536481 0.558452 Mo\n0.462411 0.761638 0.894459 Mo\n0.432175 0.554504 0.309364 Mo\n0.467734 0.765671 0.645855 Mo\n0.413441 0.541198 0.057430 Mo\n0.449313 0.757486 0.396791 Mo\n0.439002 0.767143 0.145601 Mo\n0.555293 0.217754 0.854003 Mo\n0.559226 0.218282 0.604810 Mo\n0.585970 0.434249 0.940063 Mo\n0.556118 0.240381 0.354481 Mo\n0.592163 0.434372 0.690150 Mo\n0.548188 0.230260 0.107673 Mo\n0.573447 0.442493 0.441587 Mo\n0.578985 0.455072 0.193159 Mo\n0.776998 0.559303 0.861234 Mo\n0.781464 0.562657 0.612188 Mo\n0.786630 0.581241 0.366136 Mo\n0.758826 0.580364 0.114317 Mo\n0.129079 0.736460 0.846945 Se\n0.133935 0.739461 0.598792 Se\n0.125997 0.758252 0.348492 Se\n0.119546 0.733173 0.094369 Se\n0.231676 0.215043 0.806398 Se\n0.266935 0.621984 0.967486 Se\n0.237185 0.216540 0.557044 Se\n0.275349 0.620698 0.718700 Se\n0.229567 0.207548 0.306511 Se\n0.262410 0.620111 0.472108 Se\n0.205952 0.229569 0.056171 Se\n0.251497 0.622276 0.221033 Se\n0.372587 0.111413 0.934402 Se\n0.384660 0.120057 0.685130 Se\n0.367809 0.128575 0.432820 Se\n0.380623 0.127434 0.187101 Se\n0.616253 0.862802 0.810954 Se\n0.618502 0.867105 0.561672 Se\n0.635791 0.869707 0.318432 Se\n0.600859 0.875194 0.063755 Se\n0.746263 0.356563 0.780934 Se\n0.774541 0.765973 0.947125 Se\n0.756763 0.369590 0.529938 Se\n0.779708 0.767342 0.698285 Se\n0.743898 0.376585 0.279834 Se\n0.775780 0.791043 0.444536 Se\n0.749978 0.388902 0.030942 Se\n0.762401 0.781765 0.194392 Se\n0.888766 0.250212 0.906352 Se\n0.895149 0.252756 0.656563 Se\n0.879398 0.239642 0.402717 Se\n0.871227 0.263149 0.156498 Se\n",
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],
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"density": 6.686751019075849,
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"volume": 1272.1456949033527,
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"formula_full": "Ni5 Mo24 Se32",
"formula_reduced": "Ni5(Mo3Se4)8",
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"energy": -444.6723805,
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"updated_at": "2021-11-28T01:35:49.831000Z",
"spacegroup": 1
},
{
"id": "mp-1233782",
"created_at": "2022-09-04T14:42:23.916216Z",
"structure_string": "Mg1 Nb2 Te4 Cl10 O1\n1.0\n7.139316 -0.235357 0.470566\n2.215286 8.719804 1.374800\n-0.132165 -0.074070 9.163265\nMg Nb Te Cl O\n1 2 4 10 1\ndirect\n0.613457 0.363702 0.975541 Mg\n0.508838 0.652514 0.638494 Nb\n0.490632 0.363500 0.377904 Nb\n0.168162 0.907075 0.158924 Te\n0.103904 0.172963 0.966910 Te\n0.876305 0.816787 0.032014 Te\n0.824799 0.073147 0.825266 Te\n0.476957 0.196351 0.159692 Cl\n0.337189 0.496659 0.838929 Cl\n0.796413 0.207790 0.420189 Cl\n0.202622 0.521277 0.274253 Cl\n0.664148 0.506443 0.165712 Cl\n0.330246 0.204210 0.531747 Cl\n0.799620 0.467995 0.764550 Cl\n0.708159 0.769900 0.476641 Cl\n0.209812 0.790943 0.569250 Cl\n0.535687 0.818867 0.822026 Cl\n0.510458 0.498447 0.509102 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cl-Mg-Nb-O-Te",
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"volume": 576.4571674182005,
"volume_molar": 19.286145579462715,
"formula_full": "Mg1 Nb2 Te4 Cl10 O1",
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{
"id": "mp-1228789",
"created_at": "2022-09-04T14:42:39.501782Z",
"structure_string": "Ba6 Y3 Co3 Cu6 O22\n1.0\n3.894567 0.000000 0.000000\n0.008244 11.792496 0.000000\n0.012269 3.924272 11.752496\nBa Y Co Cu O\n6 3 3 6 22\ndirect\n0.504507 0.230991 0.818486 Ba\n0.499577 0.560996 0.817171 Ba\n0.495168 0.890238 0.818473 Ba\n0.500423 0.439004 0.182829 Ba\n0.495493 0.769009 0.181514 Ba\n0.504832 0.109762 0.181527 Ba\n0.500375 0.331961 0.501246 Y\n0.499625 0.668039 0.498754 Y\n0.500000 0.000000 0.500000 Y\n0.007951 0.317880 0.000026 Co\n0.992049 0.682120 0.999974 Co\n0.000000 0.000000 0.000000 Co\n0.000153 0.117589 0.646674 Cu\n0.000804 0.454006 0.640476 Cu\n0.999053 0.785964 0.640704 Cu\n0.000947 0.214036 0.359296 Cu\n0.999196 0.545994 0.359524 Cu\n0.999847 0.882411 0.353326 Cu\n0.500139 0.126414 0.620068 O\n0.500630 0.459342 0.620621 O\n0.499197 0.793640 0.620934 O\n0.001062 0.293595 0.623625 O\n0.999677 0.626592 0.619923 O\n0.999105 0.957914 0.622345 O\n0.500803 0.206360 0.379066 O\n0.499370 0.540658 0.379379 O\n0.499861 0.873586 0.379932 O\n0.000323 0.373408 0.380077 O\n0.998938 0.706405 0.376375 O\n0.000895 0.042086 0.377655 O\n0.000718 0.053043 0.842355 O\n0.003148 0.393292 0.847437 O\n0.996011 0.708217 0.847339 O\n0.003989 0.291783 0.152661 O\n0.996852 0.606708 0.152563 O\n0.999282 0.946957 0.157645 O\n0.028236 0.154660 0.000714 O\n0.971764 0.845340 0.999286 O\n0.507402 0.345726 0.999970 O\n0.492598 0.654274 0.000030 O\n",
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"formula_full": "Ba6 Y3 Co3 Cu6 O22",
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{
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{
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