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{
"id": "mp-1172825",
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{
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{
"id": "mp-1100452",
"created_at": "2022-09-04T14:39:06.697327Z",
"structure_string": "Mg6 Si6\n1.0\n2.272683 4.963296 0.000000\n-2.272683 4.963296 0.000000\n0.000000 1.203176 9.692496\nMg Si\n6 6\ndirect\n0.090108 0.090108 0.874229 Mg\n0.909892 0.909892 0.125771 Mg\n0.442683 0.442683 0.355578 Mg\n0.557317 0.557317 0.644422 Mg\n0.206550 0.206550 0.165720 Mg\n0.793450 0.793450 0.834280 Mg\n0.258596 0.258596 0.634501 Si\n0.117633 0.117633 0.450033 Si\n0.414318 0.414318 0.915321 Si\n0.585682 0.585682 0.084679 Si\n0.741404 0.741404 0.365499 Si\n0.882367 0.882367 0.549967 Si\n",
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"density": 2.387141842461987,
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{
"id": "mp-755287",
"created_at": "2022-09-04T14:39:07.791412Z",
"structure_string": "Ca3 Cd1 O4\n1.0\n3.395370 -4.818791 0.000000\n3.395370 4.818791 0.000000\n0.000000 0.000000 3.422728\nCa Cd O\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Cd\n0.253219 0.746781 0.000000 O\n0.745589 0.745589 0.500000 O\n0.254411 0.254411 0.500000 O\n0.746781 0.253219 0.000000 O\n",
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{
"id": "mp-1030470",
"created_at": "2022-09-04T14:39:06.868703Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699898 -2.944309 0.000000\n1.699898 2.944309 0.000000\n0.000000 0.000000 38.665546\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666667 0.706226 Te\n0.666667 0.333333 0.045503 Te\n0.666667 0.333333 0.142371 Te\n0.333333 0.666667 0.608843 Te\n0.333333 0.666667 0.093901 Mo\n0.333333 0.666667 0.469657 Mo\n0.666667 0.333333 0.281786 Mo\n0.666667 0.333333 0.657578 W\n0.666667 0.333333 0.427014 Se\n0.666667 0.333333 0.512282 Se\n0.333333 0.666667 0.320654 S\n0.333333 0.666667 0.242933 S\n",
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"volume": 387.04404722795175,
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"formula_full": "Te4 Mo3 W1 Se2 S2",
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{
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"structure_string": "Ca2 Sn4 O8\n1.0\n-3.177856 3.782416 4.640921\n3.177856 -3.782416 4.640921\n3.177856 3.782416 -4.640921\nCa Sn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.623488 0.873488 0.750000 Sn\n0.376512 0.126512 0.250000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.229956 0.237967 0.508011 O\n0.185947 0.251887 0.934060 O\n0.229956 0.721945 0.991989 O\n0.817828 0.251887 0.565940 O\n0.182172 0.748113 0.434060 O\n0.814053 0.748113 0.065940 O\n0.770044 0.278055 0.008011 O\n0.770044 0.762033 0.491989 O\n",
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{
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"structure_string": "Hf1 Zr1 W4\n1.0\n0.000000 3.826465 3.826465\n3.826465 0.000000 3.826465\n3.826465 3.826465 0.000000\nHf Zr W\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Zr\n0.624984 0.624984 0.125048 W\n0.624984 0.125048 0.624984 W\n0.125048 0.624984 0.624984 W\n0.624984 0.624984 0.624984 W\n",
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{
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"created_at": "2022-09-04T14:39:06.892971Z",
"structure_string": "Mg2 P2 H12 N2 O10\n1.0\n5.398913 0.000000 0.000000\n0.000000 7.180609 0.000000\n0.000000 0.000000 10.282645\nMg P H N O\n2 2 12 2 10\ndirect\n0.429683 0.000000 0.435696 Mg\n0.929683 0.500000 0.564304 Mg\n0.010766 0.000000 0.310148 P\n0.510766 0.500000 0.689852 P\n0.679414 0.000000 0.022602 H\n0.179413 0.500000 0.977398 H\n0.059574 0.383898 0.349399 H\n0.559574 0.116102 0.650601 H\n0.559574 0.883898 0.650601 H\n0.059574 0.616102 0.349399 H\n0.178226 0.000000 0.114796 H\n0.678226 0.500000 0.885204 H\n0.535456 0.447750 0.155370 H\n0.035456 0.052250 0.844630 H\n0.035456 0.947750 0.844630 H\n0.535456 0.552250 0.155370 H\n0.492063 0.000000 0.047791 N\n0.992063 0.500000 0.952209 N\n0.466009 0.000000 0.626616 O\n0.966009 0.500000 0.373384 O\n0.010044 0.000000 0.153741 O\n0.510044 0.500000 0.846259 O\n0.163337 0.169007 0.360890 O\n0.663337 0.330993 0.639110 O\n0.663337 0.669007 0.639110 O\n0.163337 0.830993 0.360890 O\n0.740662 0.000000 0.347921 O\n0.240662 0.500000 0.652079 O\n",
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{
"id": "mp-766406",
"created_at": "2022-09-04T14:39:06.911139Z",
"structure_string": "Li12 V4 Si12 O36\n1.0\n5.375572 0.000000 0.000000\n0.000000 11.799326 0.000000\n0.000000 0.000000 12.739113\nLi V Si O\n12 4 12 36\ndirect\n0.829218 0.937667 0.000000 Li\n0.180287 0.602600 0.000000 Li\n0.841159 0.141806 0.000000 Li\n0.326263 0.400630 0.000000 Li\n0.326559 0.833513 0.753603 Li\n0.673441 0.333513 0.746397 Li\n0.170782 0.437667 0.500000 Li\n0.673737 0.900630 0.500000 Li\n0.158841 0.641806 0.500000 Li\n0.819713 0.102600 0.500000 Li\n0.673441 0.333513 0.253603 Li\n0.326559 0.833513 0.246397 Li\n0.873404 0.044321 0.773566 V\n0.126596 0.544321 0.726434 V\n0.126596 0.544321 0.273566 V\n0.873404 0.044321 0.226434 V\n0.350616 0.164164 0.886711 Si\n0.639631 0.537463 0.883034 Si\n0.836883 0.762939 0.811147 Si\n0.163117 0.262939 0.688853 Si\n0.360369 0.037463 0.616966 Si\n0.649384 0.664164 0.613289 Si\n0.649384 0.664164 0.386711 Si\n0.360369 0.037463 0.383034 Si\n0.163117 0.262939 0.311147 Si\n0.836883 0.762939 0.188853 Si\n0.639631 0.537463 0.116966 Si\n0.350616 0.164164 0.113289 Si\n0.724724 0.484816 0.000000 O\n0.364210 0.238901 0.000000 O\n0.089918 0.096138 0.890683 O\n0.604718 0.093856 0.878130 O\n0.692288 0.674893 0.891666 O\n0.340151 0.513556 0.873920 O\n0.813024 0.476728 0.796024 O\n0.344515 0.265837 0.796247 O\n0.837098 0.890056 0.855914 O\n0.108655 0.708965 0.786839 O\n0.891345 0.208965 0.713161 O\n0.162902 0.390056 0.644086 O\n0.655485 0.765837 0.703753 O\n0.186976 0.976728 0.703976 O\n0.659849 0.013556 0.626080 O\n0.307712 0.174893 0.608334 O\n0.395282 0.593856 0.621870 O\n0.910082 0.596138 0.609317 O\n0.635790 0.738901 0.500000 O\n0.275276 0.984816 0.500000 O\n0.910082 0.596138 0.390683 O\n0.395282 0.593856 0.378130 O\n0.307712 0.174893 0.391666 O\n0.659849 0.013556 0.373920 O\n0.186976 0.976728 0.296024 O\n0.655485 0.765837 0.296247 O\n0.162902 0.390056 0.355914 O\n0.891345 0.208965 0.286839 O\n0.108655 0.708965 0.213161 O\n0.837098 0.890056 0.144086 O\n0.344515 0.265837 0.203753 O\n0.813024 0.476728 0.203976 O\n0.340151 0.513556 0.126080 O\n0.692288 0.674893 0.108334 O\n0.604718 0.093856 0.121870 O\n0.089918 0.096138 0.109317 O\n",
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{
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"structure_string": "Dy2 Er6\n1.0\n3.588690 -6.215793 0.000000\n3.588690 6.215793 0.000000\n0.000000 0.000000 5.612627\nDy Er\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.166248 0.332496 0.250000 Er\n0.667504 0.833752 0.250000 Er\n0.166248 0.833752 0.250000 Er\n0.833752 0.667504 0.750000 Er\n0.332496 0.166248 0.750000 Er\n0.833752 0.166248 0.750000 Er\n",
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{
"id": "mp-1044485",
"created_at": "2022-09-04T14:39:06.914244Z",
"structure_string": "Pr2 Ti4 Zn2 O12\n1.0\n5.380510 0.000000 0.000000\n0.000000 5.640589 0.000000\n0.000000 0.000000 7.719763\nPr Ti Zn O\n2 4 2 12\ndirect\n0.014623 0.690084 0.000000 Pr\n0.514623 0.309916 0.500000 Pr\n0.004154 0.226868 0.748370 Ti\n0.004154 0.226868 0.251630 Ti\n0.504154 0.773132 0.248370 Ti\n0.504154 0.773132 0.751630 Ti\n0.506271 0.295721 0.000000 Zn\n0.006271 0.704279 0.500000 Zn\n0.078350 0.234012 0.500000 O\n0.203180 0.957755 0.797058 O\n0.203180 0.957755 0.202942 O\n0.306234 0.443118 0.194848 O\n0.306234 0.443118 0.805152 O\n0.373379 0.727366 0.500000 O\n0.578350 0.765988 0.000000 O\n0.703180 0.042245 0.702942 O\n0.703180 0.042245 0.297058 O\n0.806234 0.556882 0.694848 O\n0.806234 0.556882 0.305152 O\n0.873379 0.272634 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Pr-Ti-Zn",
"density": 5.642370967720281,
"density_atomic": 0.08536466279423859,
"volume": 234.2889826462225,
"volume_molar": 7.054606160063747,
"formula_full": "Pr2 Ti4 Zn2 O12",
"formula_reduced": "PrTi2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -165.98380523,
"energy_per_atom": -8.2991902615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.73980523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.005638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.853000Z",
"spacegroup": 31
},
{
"id": "mp-795937",
"created_at": "2022-09-04T14:39:07.170081Z",
"structure_string": "Li8 Mo2 O10\n1.0\n5.134602 0.000000 0.000000\n-1.022516 5.078603 0.000000\n-1.600848 -2.843423 7.099979\nLi Mo O\n8 2 10\ndirect\n0.826676 0.210190 0.297971 Li\n0.173324 0.789810 0.702029 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.412701 0.597713 0.902376 Li\n0.587299 0.402287 0.097624 Li\n0.086248 0.393927 0.609993 Li\n0.913752 0.606073 0.390007 Li\n0.327433 0.213671 0.782715 Mo\n0.672567 0.786329 0.217285 Mo\n0.884455 0.918916 0.844953 O\n0.115545 0.081084 0.155047 O\n0.379075 0.896889 0.335770 O\n0.620925 0.103111 0.664230 O\n0.048206 0.739708 0.042041 O\n0.951794 0.260292 0.957959 O\n0.720337 0.486913 0.751096 O\n0.279663 0.513087 0.248904 O\n0.478140 0.333427 0.427248 O\n0.521860 0.666573 0.572752 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 3.653962950205001,
"density_atomic": 0.10802440452213653,
"volume": 185.14334875043508,
"volume_molar": 5.5747965347644515,
"formula_full": "Li8 Mo2 O10",
"formula_reduced": "Li4MoO5",
"formula_anonymous": "AB4C5",
"energy": -64.95355925,
"energy_per_atom": -3.2476779625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.89955925000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4069219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.029000Z",
"spacegroup": 2
}
]
}