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{
"id": "mp-1178375",
"created_at": "2022-09-04T14:42:54.210665Z",
"structure_string": "Cu6 O1 F11\n1.0\n2.695493 -4.621210 -4.686404\n3.318748 4.592659 0.029921\n3.899443 0.059675 4.604429\nCu O F\n6 1 11\ndirect\n0.993295 0.979917 0.005603 Cu\n0.499816 0.997512 0.002658 Cu\n0.334339 0.334861 0.333318 Cu\n0.833982 0.352559 0.312145 Cu\n0.166290 0.661654 0.670344 Cu\n0.680298 0.666238 0.693870 Cu\n0.836979 0.644463 0.034473 O\n0.790250 0.082603 0.084868 F\n0.544209 0.250946 0.243513 F\n0.121655 0.424255 0.413487 F\n0.491997 0.691811 0.293943 F\n0.820666 0.040549 0.601490 F\n0.179284 0.973807 0.384270 F\n0.513441 0.309467 0.719469 F\n0.151525 0.346543 0.952370 F\n0.877271 0.582435 0.583679 F\n0.455213 0.750563 0.753080 F\n0.209489 0.909818 0.917419 F\n",
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{
"id": "mp-1193907",
"created_at": "2022-09-04T14:42:54.386921Z",
"structure_string": "Sr6 Ir6 O18\n1.0\n4.847203 2.827895 0.000000\n-4.847203 2.827895 0.000000\n0.000000 0.888007 14.350160\nSr Ir O\n6 6 18\ndirect\n0.009838 0.990162 0.250000 Sr\n0.990162 0.009838 0.750000 Sr\n0.654145 0.317870 0.102156 Sr\n0.682130 0.345855 0.397844 Sr\n0.345855 0.682130 0.897843 Sr\n0.317870 0.654145 0.602156 Sr\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.684402 0.357726 0.848068 Ir\n0.642274 0.315598 0.651932 Ir\n0.315598 0.642274 0.151932 Ir\n0.357726 0.684402 0.348068 Ir\n0.495055 0.504945 0.250000 O\n0.504945 0.495055 0.750000 O\n0.037116 0.508127 0.264595 O\n0.491873 0.962884 0.235405 O\n0.962884 0.491873 0.735405 O\n0.508127 0.037116 0.764595 O\n0.596814 0.790482 0.041918 O\n0.209518 0.403186 0.458082 O\n0.403186 0.209518 0.958082 O\n0.790482 0.596814 0.541918 O\n0.228841 0.931471 0.405432 O\n0.068529 0.771159 0.094568 O\n0.771159 0.068529 0.594568 O\n0.931471 0.228841 0.905432 O\n0.074059 0.263904 0.101805 O\n0.736096 0.925941 0.398195 O\n0.925941 0.736096 0.898195 O\n0.263904 0.074059 0.601805 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Ir-O-Sr",
"density": 8.302611236795606,
"density_atomic": 0.07625705470434473,
"volume": 393.4062247265204,
"volume_molar": 7.897158870544329,
"formula_full": "Sr6 Ir6 O18",
"formula_reduced": "SrIrO3",
"formula_anonymous": "ABC3",
"energy": -213.16086671,
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"updated_at": "2021-11-28T01:35:58.338000Z",
"spacegroup": 15
},
{
"id": "mp-1304913",
"created_at": "2022-09-04T14:42:54.391187Z",
"structure_string": "Li6 Ti2 Mn4 O12\n1.0\n-0.002511 -3.048222 5.025622\n-3.416079 -4.144473 -2.554773\n6.389033 -1.601854 -2.716461\nLi Ti Mn O\n6 2 4 12\ndirect\n0.831031 0.828761 0.324166 Li\n0.330842 0.828655 0.324171 Li\n0.001963 0.518416 0.014291 Li\n0.502354 0.518217 0.014516 Li\n0.160940 0.159413 0.645064 Li\n0.660484 0.159870 0.644518 Li\n0.830444 0.334057 0.317233 Ti\n0.330316 0.333931 0.317172 Ti\n0.995071 0.985475 0.991844 Mn\n0.170872 0.664762 0.672891 Mn\n0.495344 0.985447 0.992494 Mn\n0.670940 0.664888 0.672821 Mn\n0.760535 0.263010 0.046803 O\n0.260289 0.262836 0.046665 O\n0.915192 0.432574 0.644093 O\n0.415375 0.432331 0.643998 O\n0.916402 0.891570 0.664105 O\n0.416583 0.891432 0.664510 O\n0.246819 0.742370 0.996700 O\n0.747073 0.742592 0.997108 O\n0.084708 0.563539 0.335144 O\n0.584617 0.563466 0.335078 O\n0.085939 0.116236 0.347393 O\n0.585871 0.116149 0.347229 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.821673660582537,
"density_atomic": 0.10058762242766318,
"volume": 238.59794496345128,
"volume_molar": 5.98696004006932,
"formula_full": "Li6 Ti2 Mn4 O12",
"formula_reduced": "Li3TiMn2O6",
"formula_anonymous": "AB2C3D6",
"energy": -182.76729349,
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"total_magnetization": 7e-06,
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"updated_at": "2021-11-28T01:35:54.661000Z",
"spacegroup": 8
},
{
"id": "mp-1216554",
"created_at": "2022-09-04T14:42:54.419686Z",
"structure_string": "Tm2 Te1 S2\n1.0\n-2.068819 2.641923 6.673990\n2.068819 -2.641923 6.673990\n2.068819 2.641923 -6.673990\nTm Te S\n2 1 2\ndirect\n0.833300 0.333300 0.500000 Tm\n0.166700 0.666700 0.500000 Tm\n0.000000 0.000000 0.000000 Te\n0.703776 0.703776 0.000000 S\n0.296224 0.296224 0.000000 S\n",
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"elements": [
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"density": 6.02708870637711,
"density_atomic": 0.034267451718749814,
"volume": 145.91105405320218,
"volume_molar": 17.573938118967042,
"formula_full": "Tm2 Te1 S2",
"formula_reduced": "Tm2TeS2",
"formula_anonymous": "AB2C2",
"energy": -30.99975206,
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"updated_at": "2021-11-28T01:35:55.157000Z",
"spacegroup": 71
},
{
"id": "mp-972387",
"created_at": "2022-09-04T14:42:56.275053Z",
"structure_string": "Sr4 Mg2 Ge4 O14\n1.0\n8.264165 0.000000 0.000000\n0.000000 8.264165 0.000000\n0.000000 0.000000 5.372788\nSr Mg Ge O\n4 2 4 14\ndirect\n0.334868 0.834868 0.491865 Sr\n0.665132 0.165132 0.491865 Sr\n0.165132 0.334868 0.508135 Sr\n0.834868 0.665132 0.508135 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.143263 0.643263 0.050463 Ge\n0.856737 0.356737 0.050463 Ge\n0.356737 0.143263 0.949537 Ge\n0.643263 0.856737 0.949537 Ge\n0.000000 0.500000 0.184328 O\n0.082361 0.822004 0.206672 O\n0.322004 0.582361 0.206672 O\n0.677996 0.417639 0.206672 O\n0.917639 0.177996 0.206672 O\n0.361071 0.138929 0.273809 O\n0.638929 0.861071 0.273809 O\n0.138929 0.638929 0.726191 O\n0.861071 0.361071 0.726191 O\n0.177996 0.082361 0.793328 O\n0.417639 0.322004 0.793328 O\n0.582361 0.677996 0.793328 O\n0.822004 0.917639 0.793328 O\n0.500000 0.000000 0.815672 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ge-Mg-O-Sr",
"density": 4.134540966916663,
"density_atomic": 0.06540539578590938,
"volume": 366.9422027283327,
"volume_molar": 9.207406648393647,
"formula_full": "Sr4 Mg2 Ge4 O14",
"formula_reduced": "Sr2MgGe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -165.25455952,
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"spacegroup": 113
},
{
"id": "mp-758762",
"created_at": "2022-09-04T14:42:56.279492Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.064649 0.000000 0.000000\n0.000000 4.948896 0.000000\n0.000000 2.628407 13.958563\nLi Fe P O\n4 4 8 28\ndirect\n0.858352 0.952971 0.379078 Li\n0.358352 0.047029 0.120922 Li\n0.641648 0.952971 0.879078 Li\n0.141648 0.047029 0.620922 Li\n0.763952 0.670953 0.689019 Fe\n0.263952 0.329047 0.810981 Fe\n0.736048 0.670953 0.189019 Fe\n0.236048 0.329047 0.310981 Fe\n0.718410 0.262481 0.044276 P\n0.471235 0.843101 0.322494 P\n0.971235 0.156899 0.177506 P\n0.218410 0.737519 0.455724 P\n0.781590 0.262481 0.544276 P\n0.028765 0.843101 0.822494 P\n0.528765 0.156899 0.677506 P\n0.281590 0.737519 0.955724 P\n0.550707 0.842922 0.707700 O\n0.854277 0.309519 0.235875 O\n0.321434 0.452373 0.930388 O\n0.132597 0.966874 0.381516 O\n0.152710 0.244520 0.186200 O\n0.195318 0.756600 0.557806 O\n0.920442 0.228868 0.066930 O\n0.420442 0.771132 0.433070 O\n0.695318 0.243400 0.942194 O\n0.652710 0.755480 0.313800 O\n0.632597 0.033126 0.118484 O\n0.821434 0.547627 0.569612 O\n0.354277 0.690481 0.264125 O\n0.050707 0.157078 0.792300 O\n0.949293 0.842922 0.207700 O\n0.645723 0.309519 0.735875 O\n0.178566 0.452373 0.430388 O\n0.367403 0.966874 0.881516 O\n0.347290 0.244520 0.686200 O\n0.304682 0.756600 0.057806 O\n0.579558 0.228868 0.566930 O\n0.079558 0.771132 0.933070 O\n0.804682 0.243400 0.442194 O\n0.847290 0.755480 0.813800 O\n0.867403 0.033126 0.618484 O\n0.678566 0.547627 0.069612 O\n0.145723 0.690481 0.764125 O\n0.449293 0.157078 0.292300 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.822452476703344,
"density_atomic": 0.07898018886705913,
"volume": 557.1017318540678,
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"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
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"energy": -330.23882119,
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"updated_at": "2021-11-28T01:35:59.244000Z",
"spacegroup": 14
},
{
"id": "mp-625915",
"created_at": "2022-09-04T14:42:56.820283Z",
"structure_string": "Ce2 H6 O6\n1.0\n3.301896 -5.719051 0.000000\n3.301896 5.719051 0.000000\n0.000000 0.000000 3.735400\nCe H O\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.851623 0.713615 0.250000 H\n0.861991 0.148377 0.250000 H\n0.286385 0.138009 0.250000 H\n0.148377 0.286385 0.750000 H\n0.138009 0.851623 0.750000 H\n0.713615 0.861991 0.750000 H\n0.910249 0.604454 0.250000 O\n0.694205 0.089751 0.250000 O\n0.395546 0.305795 0.250000 O\n0.089751 0.395546 0.750000 O\n0.305795 0.910249 0.750000 O\n0.604454 0.694205 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ce-H-O",
"density": 4.49957718773283,
"density_atomic": 0.09923698611120567,
"volume": 141.07643277589568,
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"formula_full": "Ce2 H6 O6",
"formula_reduced": "Ce(HO)3",
"formula_anonymous": "AB3C3",
"energy": -91.97466732,
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"updated_at": "2021-11-28T01:35:58.121000Z",
"spacegroup": 176
},
{
"id": "mp-1106116",
"created_at": "2022-09-04T14:42:54.226666Z",
"structure_string": "Li2 Al4 Br2 O12\n1.0\n5.653199 0.000000 0.000000\n-2.826600 4.895814 0.000000\n0.000000 0.000000 10.426599\nLi Al Br O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.000000 Al\n0.333333 0.666667 0.000000 Al\n0.333333 0.666667 0.500000 Al\n0.666667 0.333333 0.500000 Al\n0.000000 0.000000 0.750000 Br\n0.000000 0.000000 0.250000 Br\n0.415961 0.000000 0.430707 O\n0.000000 0.415961 0.430707 O\n0.584039 0.584039 0.430707 O\n0.584039 0.000000 0.569293 O\n0.000000 0.584039 0.569293 O\n0.415961 0.415961 0.569293 O\n0.584039 0.000000 0.930707 O\n0.000000 0.584039 0.930707 O\n0.415961 0.415961 0.930707 O\n0.415961 0.000000 0.069293 O\n0.000000 0.415961 0.069293 O\n0.584039 0.584039 0.069293 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.7252550169060807,
"density_atomic": 0.06930557022583267,
"volume": 288.5770932239626,
"volume_molar": 8.689259377531725,
"formula_full": "Li2 Al4 Br2 O12",
"formula_reduced": "LiAl2BrO6",
"formula_anonymous": "ABC2D6",
"energy": -116.62956144,
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"updated_at": "2021-11-28T01:35:53.469000Z",
"spacegroup": 193
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{
"id": "mp-1221629",
"created_at": "2022-09-04T14:42:54.235118Z",
"structure_string": "Mn1 Ga1 Rh2\n1.0\n3.053960 0.000000 0.000000\n0.000000 3.053960 0.000000\n0.000000 0.000000 6.047526\nMn Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.244454 Rh\n0.500000 0.500000 0.755546 Rh\n",
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"density": 9.729250654060355,
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"formula_full": "Mn1 Ga1 Rh2",
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{
"id": "mp-1332885",
"created_at": "2022-09-04T14:42:54.236563Z",
"structure_string": "Li3 Cr4 P6 O24\n1.0\n8.549659 0.000000 0.000000\n-4.251399 7.436617 0.000000\n-0.034278 -4.855751 7.150105\nLi Cr P O\n3 4 6 24\ndirect\n0.527875 0.177598 0.442041 Li\n0.698743 0.668358 0.945406 Li\n0.446382 0.705049 0.660744 Li\n0.213395 0.364479 0.424759 Cr\n0.224179 0.869157 0.926716 Cr\n0.776605 0.130605 0.070849 Cr\n0.787246 0.633421 0.567726 Cr\n0.990533 0.461922 0.258161 P\n0.287739 0.038433 0.240243 P\n0.717186 0.964240 0.756767 P\n0.288311 0.252700 0.747450 P\n0.009733 0.534342 0.743172 P\n0.709899 0.752234 0.247436 P\n0.922876 0.803472 0.067157 O\n0.315987 0.305335 0.558920 O\n0.139242 0.654374 0.103647 O\n0.258841 0.196909 0.286798 O\n0.822085 0.452767 0.449115 O\n0.318723 0.086436 0.735272 O\n0.327899 0.039889 0.047393 O\n0.842674 0.293953 0.221668 O\n0.149939 0.427183 0.265390 O\n0.528596 0.583822 0.235318 O\n0.487068 0.079506 0.241149 O\n0.090139 0.841265 0.388889 O\n0.916767 0.158565 0.605764 O\n0.469108 0.427255 0.751157 O\n0.519702 0.922858 0.756441 O\n0.856001 0.578904 0.743330 O\n0.679929 0.953492 0.950052 O\n0.166211 0.693102 0.781672 O\n0.689811 0.923477 0.250977 O\n0.171812 0.537239 0.551862 O\n0.735061 0.795727 0.720506 O\n0.861044 0.340590 0.898143 O\n0.683012 0.700408 0.432554 O\n0.069805 0.193421 0.922780 O\n",
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{
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{
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"formula_full": "Tb2 Ge4 Pt4",
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}