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{
"id": "mp-1190485",
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"structure_string": "Ca2 S2 O12\n1.0\n0.004806 0.000000 -9.615733\n-4.593961 -8.252080 1.045373\n-4.593961 8.252080 1.045373\nCa S O\n2 2 12\ndirect\n0.500000 0.756934 0.243066 Ca\n0.500000 0.243066 0.756934 Ca\n0.000000 0.747289 0.252711 S\n0.000000 0.252711 0.747289 S\n0.464669 0.029629 0.459198 O\n0.464669 0.459198 0.029629 O\n0.535331 0.970371 0.540802 O\n0.535331 0.540802 0.970371 O\n0.048842 0.836701 0.431723 O\n0.048842 0.431723 0.836701 O\n0.951158 0.163299 0.568277 O\n0.951158 0.568277 0.163299 O\n0.500000 0.888057 0.111943 O\n0.500000 0.111943 0.888057 O\n0.500000 0.627061 0.372939 O\n0.500000 0.372939 0.627061 O\n",
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{
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"structure_string": "Ba1 Mg1 Fe4 O8\n1.0\n2.706921 -4.688525 0.000000\n2.706921 4.688525 0.000000\n0.000000 0.000000 7.350816\nBa Mg Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.742772 Fe\n0.666667 0.333333 0.742772 Fe\n0.333333 0.666667 0.257228 Fe\n0.666667 0.333333 0.257228 Fe\n0.315874 0.315874 0.677001 O\n0.684126 0.000000 0.677001 O\n0.000000 0.684126 0.677001 O\n0.684126 0.684126 0.322999 O\n0.000000 0.315874 0.322999 O\n0.315874 0.000000 0.322999 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"spacegroup": 162
},
{
"id": "mp-1212690",
"created_at": "2022-09-04T14:39:23.142842Z",
"structure_string": "Ho4 V8 O8\n1.0\n-4.158263 4.158263 -4.922242\n4.158263 -4.158263 -4.922242\n-4.158263 -4.158263 4.922242\nHo V O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Ho\n0.875000 0.625000 0.750000 Ho\n0.375000 0.125000 0.250000 Ho\n0.875000 0.125000 0.750000 Ho\n0.510209 0.302971 0.792762 V\n0.510209 0.717447 0.207238 V\n0.467447 0.760209 0.707238 V\n0.239791 0.532553 0.292762 V\n0.239791 0.947029 0.707238 V\n0.052971 0.760209 0.292762 V\n0.282553 0.489791 0.792762 V\n0.697029 0.489791 0.207238 V\n0.652627 0.309470 0.656843 O\n0.652627 0.995785 0.343157 O\n0.745785 0.902627 0.843157 O\n0.097373 0.254215 0.156843 O\n0.097373 0.940530 0.843157 O\n0.059470 0.902627 0.156843 O\n0.004215 0.347373 0.656843 O\n0.690530 0.347373 0.343157 O\n",
"nsites": 20,
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"elements": [
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"volume": 340.4449222104427,
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"formula_full": "Ho4 V8 O8",
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"spacegroup": 141
},
{
"id": "mp-1221776",
"created_at": "2022-09-04T14:39:23.147825Z",
"structure_string": "Mn3 Ni4 Sb1\n1.0\n7.092849 -2.093725 0.000000\n7.092849 2.093725 0.000000\n6.474806 0.000000 3.573385\nMn Ni Sb\n3 4 1\ndirect\n0.246209 0.246209 0.246209 Mn\n0.753791 0.753791 0.753791 Mn\n0.500000 0.500000 0.500000 Mn\n0.871630 0.871630 0.871630 Ni\n0.379130 0.379130 0.379130 Ni\n0.128370 0.128370 0.128370 Ni\n0.620870 0.620870 0.620870 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 8,
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"elements": [
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"Ni",
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],
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"density": 8.156924262441137,
"density_atomic": 0.07537717004801835,
"volume": 106.1329311634235,
"volume_molar": 7.989343134219086,
"formula_full": "Mn3 Ni4 Sb1",
"formula_reduced": "Mn3Ni4Sb",
"formula_anonymous": "AB3C4",
"energy": -55.60349232,
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"updated_at": "2021-11-28T01:34:39.874000Z",
"spacegroup": 166
},
{
"id": "mp-1177650",
"created_at": "2022-09-04T14:39:24.436162Z",
"structure_string": "Li12 Co6 Ni15 O36\n1.0\n5.060863 0.000000 0.000000\n0.897949 9.680958 0.000000\n2.258267 2.038214 12.814203\nLi Co Ni O\n12 6 15 36\ndirect\n0.777057 0.997479 0.944059 Li\n0.811853 0.754842 0.641393 Li\n0.729926 0.504493 0.554955 Li\n0.603377 0.500950 0.778628 Li\n0.441735 0.998382 0.613451 Li\n0.466352 0.759031 0.308766 Li\n0.139000 0.746292 0.973342 Li\n0.395516 0.498056 0.218000 Li\n0.264027 0.501268 0.442496 Li\n0.059276 0.503567 0.891762 Li\n0.231421 0.999020 0.053984 Li\n0.111678 0.001105 0.285724 Li\n0.910170 0.751852 0.417911 Co\n0.749021 0.249209 0.250815 Co\n0.414373 0.248316 0.917239 Co\n0.593249 0.747777 0.086333 Co\n0.247025 0.747829 0.752872 Co\n0.077160 0.251987 0.583368 Co\n0.996399 0.996934 0.504090 Ni\n0.966171 0.246290 0.805535 Ni\n0.695474 0.752033 0.858755 Ni\n0.823017 0.503177 0.330562 Ni\n0.858671 0.251186 0.028549 Ni\n0.670714 0.996351 0.172108 Ni\n0.531361 0.250379 0.693588 Ni\n0.634810 0.249861 0.471803 Ni\n0.328099 0.997555 0.831451 Ni\n0.369749 0.748969 0.526430 Ni\n0.494837 0.502812 0.001018 Ni\n0.153004 0.503631 0.667233 Ni\n0.194720 0.250517 0.362070 Ni\n0.300218 0.249913 0.139693 Ni\n0.044564 0.746326 0.191412 Ni\n0.945660 0.634418 0.765980 O\n0.789728 0.640828 0.981563 O\n0.956286 0.368649 0.463799 O\n0.858966 0.369830 0.675445 O\n0.705162 0.366712 0.905227 O\n0.825287 0.859258 0.295999 O\n0.707091 0.862528 0.505985 O\n0.791263 0.138032 0.593969 O\n0.486664 0.862589 0.959562 O\n0.978026 0.135199 0.160034 O\n0.896105 0.141344 0.372245 O\n0.879035 0.870454 0.074568 O\n0.620978 0.134570 0.829219 O\n0.540975 0.861044 0.745868 O\n0.612358 0.637537 0.432789 O\n0.708434 0.637363 0.196848 O\n0.380750 0.633752 0.866046 O\n0.448802 0.631055 0.656783 O\n0.603082 0.358449 0.129453 O\n0.518336 0.364704 0.341126 O\n0.288700 0.365574 0.798202 O\n0.365619 0.369892 0.571516 O\n0.376000 0.867738 0.169765 O\n0.447397 0.136490 0.254310 O\n0.166866 0.857672 0.620807 O\n0.537577 0.133037 0.035573 O\n0.041022 0.860720 0.836501 O\n0.121934 0.128886 0.928256 O\n0.289821 0.141767 0.489707 O\n0.213227 0.139154 0.700219 O\n0.204753 0.861186 0.411922 O\n0.308746 0.638247 0.095444 O\n0.038549 0.633418 0.532053 O\n0.118796 0.628293 0.326583 O\n0.203855 0.360836 0.009829 O\n0.050206 0.361323 0.248004 O\n",
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"elements": [
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"O"
],
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"density": 5.007572720797182,
"density_atomic": 0.1099042720697272,
"volume": 627.8190892909416,
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"formula_full": "Li12 Co6 Ni15 O36",
"formula_reduced": "Li4Co2Ni5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -428.00777199,
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"updated_at": "2021-11-28T01:34:39.046000Z",
"spacegroup": 1
},
{
"id": "mp-1023274",
"created_at": "2022-09-04T14:39:27.737764Z",
"structure_string": "Ca2 Mg12 Mn2\n1.0\n5.116230 0.000000 0.000000\n0.000000 6.534927 0.000000\n0.000000 0.000000 11.337584\nCa Mg Mn\n2 12 2\ndirect\n0.000000 0.500000 0.329321 Ca\n0.000000 0.000000 0.829321 Ca\n0.000000 0.261845 0.083467 Mg\n0.000000 0.738155 0.083467 Mg\n0.000000 0.000000 0.336069 Mg\n0.500000 0.758631 0.422539 Mg\n0.500000 0.241369 0.422539 Mg\n0.500000 0.000000 0.166280 Mg\n0.000000 0.761845 0.583467 Mg\n0.000000 0.238155 0.583467 Mg\n0.000000 0.500000 0.836069 Mg\n0.500000 0.258631 0.922539 Mg\n0.500000 0.741369 0.922539 Mg\n0.500000 0.500000 0.666280 Mg\n0.500000 0.500000 0.156317 Mn\n0.500000 0.000000 0.656317 Mn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.1101206807230493,
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"volume": 379.0629326674918,
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"formula_full": "Ca2 Mg12 Mn2",
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{
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"structure_string": "U2 Si3 Au3\n1.0\n2.683474 0.000000 0.000000\n0.000000 2.683474 0.000000\n0.000000 0.000000 21.867174\nU Si Au\n2 3 3\ndirect\n0.500000 0.500000 0.743011 U\n0.500000 0.500000 0.256989 U\n0.500000 0.500000 0.386078 Si\n0.500000 0.500000 0.613922 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.117632 Au\n0.500000 0.500000 0.882368 Au\n0.500000 0.500000 0.500000 Au\n",
"nsites": 8,
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"formula_full": "U2 Si3 Au3",
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{
"id": "mp-766584",
"created_at": "2022-09-04T14:39:26.880604Z",
"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.534964 0.000000 0.000000\n0.000000 9.692536 0.000000\n0.000000 4.520805 8.624096\nLi V P C O\n12 4 4 4 28\ndirect\n0.248056 0.437213 0.889674 Li\n0.251944 0.937213 0.889674 Li\n0.478656 0.271868 0.703176 Li\n0.021344 0.771868 0.703176 Li\n0.734754 0.071857 0.628931 Li\n0.765246 0.571857 0.628931 Li\n0.234754 0.428143 0.371069 Li\n0.265246 0.928143 0.371069 Li\n0.978656 0.228132 0.296824 Li\n0.521344 0.728132 0.296824 Li\n0.748056 0.062787 0.110326 Li\n0.751944 0.562787 0.110326 Li\n0.981205 0.235518 0.752272 V\n0.518795 0.735518 0.752272 V\n0.481205 0.264482 0.247728 V\n0.018795 0.764482 0.247728 V\n0.257740 0.063208 0.591447 P\n0.242260 0.563208 0.591447 P\n0.757740 0.436792 0.408553 P\n0.742260 0.936792 0.408553 P\n0.739126 0.394063 0.946347 C\n0.760874 0.894063 0.946347 C\n0.239126 0.105937 0.053653 C\n0.260874 0.605937 0.053653 C\n0.788671 0.036000 0.923617 O\n0.711329 0.536000 0.923617 O\n0.230587 0.219822 0.910920 O\n0.773429 0.363359 0.833718 O\n0.269413 0.719822 0.910920 O\n0.726571 0.863359 0.833718 O\n0.058090 0.060786 0.680066 O\n0.433593 0.081118 0.687270 O\n0.066407 0.581118 0.687270 O\n0.441910 0.560786 0.680066 O\n0.746370 0.305877 0.578841 O\n0.220827 0.402632 0.590729 O\n0.753630 0.805877 0.578841 O\n0.279173 0.902632 0.590729 O\n0.720827 0.097368 0.409271 O\n0.246370 0.194123 0.421159 O\n0.779173 0.597368 0.409271 O\n0.253630 0.694123 0.421159 O\n0.933593 0.418882 0.312730 O\n0.558089 0.439214 0.319934 O\n0.941910 0.939214 0.319934 O\n0.566407 0.918882 0.312730 O\n0.273429 0.136641 0.166282 O\n0.730587 0.280178 0.089080 O\n0.226571 0.636641 0.166282 O\n0.769413 0.780178 0.089080 O\n0.288671 0.464000 0.076383 O\n0.211329 0.964000 0.076383 O\n",
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"volume": 546.2534645746309,
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"formula_full": "Li12 V4 P4 C4 O28",
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"spacegroup": 14
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{
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"structure_string": "Co2 P8 O24\n1.0\n6.154683 8.515247 0.000000\n-6.154683 8.515247 0.000000\n0.000000 0.714916 5.081094\nCo P O\n2 8 24\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.788221 0.361535 0.818186 P\n0.941988 0.698859 0.465828 P\n0.058012 0.301141 0.534172 P\n0.361535 0.788221 0.818186 P\n0.698859 0.941988 0.465828 P\n0.638465 0.211779 0.181814 P\n0.301141 0.058012 0.534172 P\n0.211779 0.638465 0.181814 P\n0.434324 0.669833 0.663490 O\n0.398895 0.084082 0.701797 O\n0.565676 0.330167 0.336510 O\n0.914358 0.280918 0.627159 O\n0.165665 0.553985 0.015035 O\n0.915918 0.601105 0.298203 O\n0.719082 0.085642 0.372841 O\n0.330517 0.072700 0.242344 O\n0.669483 0.927300 0.757656 O\n0.848132 0.848132 0.386846 O\n0.084082 0.398895 0.701797 O\n0.330167 0.565676 0.336510 O\n0.232524 0.767476 0.000000 O\n0.085642 0.719082 0.372841 O\n0.446015 0.834335 0.984965 O\n0.669833 0.434324 0.663490 O\n0.767476 0.232524 0.000000 O\n0.553985 0.165665 0.015035 O\n0.927300 0.669483 0.757656 O\n0.072700 0.330517 0.242344 O\n0.601105 0.915918 0.298203 O\n0.151868 0.151868 0.613154 O\n0.280918 0.914358 0.627159 O\n0.834335 0.446015 0.984965 O\n",
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"formula_full": "Co2 P8 O24",
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