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{
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{
"id": "mp-30598",
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"structure_string": "Sr2 Cu2 Sn4\n1.0\n2.318649 -9.794959 0.000000\n2.318649 9.794959 0.000000\n0.000000 0.000000 4.577394\nSr Cu Sn\n2 2 4\ndirect\n0.608089 0.391911 0.750000 Sr\n0.391911 0.608089 0.250000 Sr\n0.824841 0.175159 0.750000 Cu\n0.175159 0.824841 0.250000 Cu\n0.750346 0.249654 0.250000 Sn\n0.043255 0.956745 0.250000 Sn\n0.249654 0.750346 0.750000 Sn\n0.956745 0.043255 0.750000 Sn\n",
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{
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"structure_string": "K4 Ga2 O2 F10\n1.0\n4.957579 3.861035 -0.441935\n4.957579 -3.861035 -0.441935\n-0.086298 0.000000 -8.058924\nK Ga O F\n4 2 2 10\ndirect\n0.193419 0.203661 0.966781 K\n0.806581 0.796339 0.033219 K\n0.796339 0.806581 0.533219 K\n0.203661 0.193419 0.466781 K\n0.295347 0.704653 0.750000 Ga\n0.704653 0.295347 0.250000 Ga\n0.569204 0.430796 0.750000 O\n0.430796 0.569204 0.250000 O\n0.497342 0.865403 0.810774 F\n0.502658 0.134597 0.189226 F\n0.134597 0.502658 0.689226 F\n0.865403 0.497342 0.310774 F\n0.050278 0.949722 0.750000 F\n0.949722 0.050278 0.250000 F\n0.379551 0.760032 0.523421 F\n0.620449 0.239968 0.476579 F\n0.239968 0.620449 0.976579 F\n0.760032 0.379551 0.023421 F\n",
"nsites": 18,
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"elements": [
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"Ga",
"O",
"F"
],
"chemical_system": "F-Ga-K-O",
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"formula_full": "K4 Ga2 O2 F10",
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"updated_at": "2021-11-28T01:34:29.698000Z",
"spacegroup": 15
},
{
"id": "mp-1202383",
"created_at": "2022-09-04T14:39:23.637196Z",
"structure_string": "Ce6 S6 O32\n1.0\n-5.458968 5.458968 5.291446\n5.458968 -5.458968 5.291446\n5.458968 5.458968 -5.291446\nCe S O\n6 6 32\ndirect\n0.247238 0.247238 0.000000 Ce\n0.752762 0.752762 0.000000 Ce\n0.758151 0.031248 0.789399 Ce\n0.241849 0.968752 0.210601 Ce\n0.968752 0.758151 0.726903 Ce\n0.031248 0.241849 0.273097 Ce\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n0.719042 0.371651 0.090693 S\n0.280958 0.628349 0.909307 S\n0.628349 0.719042 0.347391 S\n0.371651 0.280958 0.652609 S\n0.018868 0.254924 0.029406 O\n0.225518 0.989462 0.970594 O\n0.989462 0.018868 0.763943 O\n0.254924 0.225518 0.236057 O\n0.981132 0.745076 0.970594 O\n0.774482 0.010538 0.029406 O\n0.010538 0.981132 0.236057 O\n0.745076 0.774482 0.763943 O\n0.773158 0.218432 0.649614 O\n0.568818 0.123544 0.350386 O\n0.123544 0.773158 0.554726 O\n0.218432 0.568818 0.445274 O\n0.226842 0.781568 0.350386 O\n0.431182 0.876456 0.649614 O\n0.876456 0.226842 0.445274 O\n0.781568 0.431182 0.554726 O\n0.784591 0.547678 0.103141 O\n0.444537 0.681451 0.896859 O\n0.681451 0.784591 0.236914 O\n0.547678 0.444537 0.763086 O\n0.215409 0.452322 0.896859 O\n0.555463 0.318549 0.103141 O\n0.318549 0.215409 0.763086 O\n0.452322 0.555463 0.236914 O\n0.681557 0.241138 0.922695 O\n0.318443 0.758862 0.077305 O\n0.758862 0.681557 0.440418 O\n0.241138 0.318443 0.559582 O\n0.853949 0.384055 0.238004 O\n0.146051 0.615945 0.761996 O\n0.615945 0.853949 0.469894 O\n0.384055 0.146051 0.530106 O\n",
"nsites": 44,
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"elements": [
"Ce",
"S",
"O"
],
"chemical_system": "Ce-O-S",
"density": 4.067624938111291,
"density_atomic": 0.0697585138432163,
"volume": 630.7473823036269,
"volume_molar": 8.632839818713578,
"formula_full": "Ce6 S6 O32",
"formula_reduced": "Ce3S3O16",
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"energy": -330.98158696,
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"updated_at": "2021-11-28T01:34:26.833000Z",
"spacegroup": 87
},
{
"id": "mp-1279412",
"created_at": "2022-09-04T14:39:23.638040Z",
"structure_string": "Li6 Cr2 Co4 O12\n1.0\n0.032203 -2.977199 5.053835\n-3.434050 -4.055431 -2.595433\n6.023541 -2.842151 -0.028884\nLi Cr Co O\n6 2 4 12\ndirect\n0.166582 0.834261 0.332328 Li\n0.666609 0.834203 0.332318 Li\n0.499356 0.502354 0.997039 Li\n0.999339 0.502362 0.997060 Li\n0.332195 0.166759 0.667835 Li\n0.832225 0.166766 0.667834 Li\n0.665669 0.334958 0.332756 Cr\n0.165695 0.335012 0.332720 Cr\n0.495776 0.998385 0.002179 Co\n0.835467 0.671419 0.663455 Co\n0.995787 0.998389 0.002193 Co\n0.335473 0.671429 0.663479 Co\n0.234417 0.236884 0.010883 O\n0.734392 0.236890 0.010936 O\n0.096755 0.432993 0.655037 O\n0.596748 0.432984 0.655062 O\n0.421142 0.571552 0.338925 O\n0.921140 0.571552 0.338928 O\n0.410173 0.098259 0.326356 O\n0.910264 0.098349 0.326348 O\n0.073249 0.903510 0.674698 O\n0.573253 0.903508 0.674706 O\n0.257920 0.766269 0.990936 O\n0.757928 0.766267 0.990919 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.339779715449772,
"density_atomic": 0.10939552961449875,
"volume": 219.38739256141557,
"volume_molar": 5.504923995725923,
"formula_full": "Li6 Cr2 Co4 O12",
"formula_reduced": "Li3Cr(CoO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -164.42179153,
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"spacegroup": 2
},
{
"id": "mp-1204736",
"created_at": "2022-09-04T14:39:23.639726Z",
"structure_string": "Ca4 Fe12 Se18 Cl8 O54\n1.0\n6.162258 -10.673344 0.000000\n6.162258 10.673344 0.000000\n0.000000 0.000000 12.961894\nCa Fe Se Cl O\n4 12 18 8 54\ndirect\n0.666667 0.333333 0.615060 Ca\n0.333333 0.666667 0.115060 Ca\n0.333333 0.666667 0.384940 Ca\n0.666667 0.333333 0.884940 Ca\n0.106620 0.415263 0.750000 Fe\n0.584737 0.691356 0.750000 Fe\n0.308644 0.893380 0.750000 Fe\n0.893380 0.584737 0.250000 Fe\n0.415263 0.308644 0.250000 Fe\n0.691356 0.106620 0.250000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.969033 0.555385 0.750000 Se\n0.444615 0.413648 0.750000 Se\n0.586352 0.030967 0.750000 Se\n0.030967 0.444615 0.250000 Se\n0.555385 0.586352 0.250000 Se\n0.413648 0.969033 0.250000 Se\n0.193318 0.364203 0.509531 Se\n0.635797 0.829115 0.509531 Se\n0.170885 0.806682 0.509531 Se\n0.806682 0.635797 0.009531 Se\n0.364203 0.170885 0.009531 Se\n0.829115 0.193318 0.009531 Se\n0.806682 0.635797 0.490469 Se\n0.364203 0.170885 0.490469 Se\n0.829115 0.193318 0.490469 Se\n0.193318 0.364203 0.990469 Se\n0.635797 0.829115 0.990469 Se\n0.170885 0.806682 0.990469 Se\n0.927360 0.218056 0.750000 Cl\n0.781944 0.709304 0.750000 Cl\n0.290696 0.072640 0.750000 Cl\n0.072640 0.781944 0.250000 Cl\n0.218056 0.290696 0.250000 Cl\n0.709304 0.927360 0.250000 Cl\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n0.834660 0.333771 0.521748 O\n0.666229 0.500889 0.521748 O\n0.499111 0.165340 0.521748 O\n0.165340 0.666229 0.021748 O\n0.333771 0.499111 0.021748 O\n0.500889 0.834660 0.021748 O\n0.165340 0.666229 0.478252 O\n0.333771 0.499111 0.478252 O\n0.500889 0.834660 0.478252 O\n0.834660 0.333771 0.978252 O\n0.666229 0.500889 0.978252 O\n0.499111 0.165340 0.978252 O\n0.191140 0.379332 0.640213 O\n0.620668 0.811808 0.640213 O\n0.188192 0.808860 0.640213 O\n0.808860 0.620668 0.140213 O\n0.379332 0.188192 0.140213 O\n0.811808 0.191140 0.140213 O\n0.808860 0.620668 0.359787 O\n0.379332 0.188192 0.359787 O\n0.811808 0.191140 0.359787 O\n0.191140 0.379332 0.859787 O\n0.620668 0.811808 0.859787 O\n0.188192 0.808860 0.859787 O\n0.816461 0.443031 0.750000 O\n0.556969 0.373430 0.750000 O\n0.626570 0.183539 0.750000 O\n0.183539 0.556969 0.250000 O\n0.443031 0.626570 0.250000 O\n0.373430 0.816461 0.250000 O\n0.035113 0.500432 0.654888 O\n0.499568 0.534681 0.654888 O\n0.465319 0.964887 0.654888 O\n0.964887 0.499568 0.154888 O\n0.500432 0.465319 0.154888 O\n0.534681 0.035113 0.154888 O\n0.964887 0.499568 0.345112 O\n0.500432 0.465319 0.345112 O\n0.534681 0.035113 0.345112 O\n0.035113 0.500432 0.845112 O\n0.499568 0.534681 0.845112 O\n0.465319 0.964887 0.845112 O\n0.911576 0.592599 0.538234 O\n0.407401 0.318977 0.538234 O\n0.681023 0.088424 0.538234 O\n0.088424 0.407401 0.038234 O\n0.592599 0.681023 0.038234 O\n0.318977 0.911576 0.038234 O\n0.088424 0.407401 0.461766 O\n0.592599 0.681023 0.461766 O\n0.318977 0.911576 0.461766 O\n0.911576 0.592599 0.961766 O\n0.407401 0.318977 0.961766 O\n0.681023 0.088424 0.961766 O\n",
"nsites": 96,
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"elements": [
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"density": 3.3105698951374785,
"density_atomic": 0.05630311040342555,
"volume": 1705.0567777186113,
"volume_molar": 10.695929082514072,
"formula_full": "Ca4 Fe12 Se18 Cl8 O54",
"formula_reduced": "Ca2Fe6Se9Cl4O27",
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"energy": -576.54688263,
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"updated_at": "2021-11-28T01:34:37.351000Z",
"spacegroup": 176
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{
"id": "mp-649453",
"created_at": "2022-09-04T14:39:23.648979Z",
"structure_string": "Ca12 B4 C4 N4 Cl8\n1.0\n3.851151 0.000000 0.000000\n0.000000 11.236457 0.000000\n0.000000 0.000000 13.902994\nCa B C N Cl\n12 4 4 4 8\ndirect\n0.750000 0.068244 0.363225 Ca\n0.750000 0.799348 0.813258 Ca\n0.250000 0.200652 0.186742 Ca\n0.250000 0.299348 0.686742 Ca\n0.750000 0.700652 0.313258 Ca\n0.250000 0.568244 0.136775 Ca\n0.250000 0.137954 0.895868 Ca\n0.250000 0.931756 0.636775 Ca\n0.750000 0.431756 0.863225 Ca\n0.750000 0.862046 0.104132 Ca\n0.250000 0.362046 0.395868 Ca\n0.750000 0.637954 0.604132 Ca\n0.250000 0.897150 0.243529 B\n0.750000 0.397150 0.256471 B\n0.250000 0.602850 0.743529 B\n0.750000 0.102850 0.756471 B\n0.750000 0.277327 0.293632 C\n0.750000 0.222673 0.793632 C\n0.250000 0.777327 0.206368 C\n0.250000 0.722673 0.706368 C\n0.250000 0.485914 0.770019 N\n0.750000 0.985914 0.729981 N\n0.250000 0.014086 0.270019 N\n0.750000 0.514086 0.229981 N\n0.250000 0.605959 0.446599 Cl\n0.750000 0.105959 0.053401 Cl\n0.250000 0.360045 0.011909 Cl\n0.250000 0.894041 0.946599 Cl\n0.750000 0.639955 0.988091 Cl\n0.750000 0.860045 0.488091 Cl\n0.750000 0.394041 0.553401 Cl\n0.250000 0.139955 0.511909 Cl\n",
"nsites": 32,
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"elements": [
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"N",
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],
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"density": 2.5168391634417846,
"density_atomic": 0.05318898485146161,
"volume": 601.6283275449777,
"volume_molar": 11.322157730247627,
"formula_full": "Ca12 B4 C4 N4 Cl8",
"formula_reduced": "Ca3BCNCl2",
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"updated_at": "2021-11-28T01:34:34.835000Z",
"spacegroup": 62
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{
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