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{
"id": "mp-18385",
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"structure_string": "Lu8 Si8 O28\n1.0\n6.582908 0.000000 0.000000\n0.000000 6.582908 0.000000\n0.000000 0.000000 12.009693\nLu Si O\n8 8 28\ndirect\n0.647470 0.124745 0.366423 Lu\n0.352530 0.875255 0.866423 Lu\n0.124745 0.647470 0.633577 Lu\n0.624745 0.852530 0.116423 Lu\n0.375255 0.147470 0.616423 Lu\n0.852530 0.624745 0.883577 Lu\n0.147470 0.375255 0.383577 Lu\n0.875255 0.352530 0.133577 Lu\n0.847620 0.098099 0.878478 Si\n0.152380 0.901901 0.378478 Si\n0.098099 0.847620 0.121522 Si\n0.598099 0.652380 0.628478 Si\n0.401901 0.347620 0.128478 Si\n0.652380 0.598099 0.371522 Si\n0.347620 0.401901 0.871522 Si\n0.901901 0.152380 0.621522 Si\n0.861056 0.307364 0.951908 O\n0.138944 0.692636 0.451908 O\n0.307364 0.861056 0.048092 O\n0.807364 0.638944 0.701908 O\n0.192636 0.361056 0.201908 O\n0.638944 0.807364 0.298092 O\n0.361056 0.192636 0.798092 O\n0.692636 0.138944 0.548092 O\n0.664228 0.944675 0.926542 O\n0.335772 0.055325 0.426542 O\n0.944675 0.664228 0.073458 O\n0.444675 0.835772 0.676542 O\n0.555325 0.164228 0.176542 O\n0.835772 0.444675 0.323458 O\n0.164228 0.555325 0.823458 O\n0.055325 0.335772 0.573458 O\n0.815497 0.184503 0.750000 O\n0.315497 0.315497 0.000000 O\n0.684503 0.684503 0.500000 O\n0.184503 0.815497 0.250000 O\n0.070461 0.970455 0.624609 O\n0.529545 0.570461 0.874609 O\n0.470455 0.429539 0.374609 O\n0.570461 0.529545 0.125391 O\n0.429539 0.470455 0.625391 O\n0.929539 0.029545 0.124609 O\n0.970455 0.070461 0.375391 O\n0.029545 0.929539 0.875391 O\n",
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{
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"structure_string": "Li2 As2 H4 O2 F12\n1.0\n-3.151651 3.791881 5.366673\n3.151651 -3.791881 5.366673\n3.151651 3.791881 -5.366673\nLi As H O F\n2 2 4 2 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.677516 0.190952 0.513436 H\n0.322484 0.809048 0.486564 H\n0.177516 0.664080 0.486564 H\n0.822484 0.335920 0.513436 H\n0.750000 0.168523 0.418523 O\n0.250000 0.831477 0.581477 O\n0.532943 0.258115 0.725172 F\n0.467057 0.741885 0.274828 F\n0.032943 0.307770 0.274828 F\n0.967057 0.692230 0.725172 F\n0.949703 0.076816 0.796177 F\n0.719361 0.923184 0.872887 F\n0.449703 0.653526 0.872887 F\n0.219361 0.346474 0.796177 F\n0.050297 0.923184 0.203823 F\n0.280639 0.076816 0.127113 F\n0.550297 0.346474 0.127113 F\n0.780639 0.653526 0.203823 F\n",
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"formula_full": "Li2 As2 H4 O2 F12",
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{
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"structure_string": "K1 Nb2 In1 O6\n1.0\n-0.000000 -4.076668 -4.076668\n4.076668 0.000000 -4.076668\n4.076668 -4.076668 0.000000\nK Nb In O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 -0.000000 0.000000 In\n0.000000 -0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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{
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"structure_string": "H4 C12 Cl4 O8\n1.0\n0.000000 5.621519 0.000000\n6.389076 0.000000 -4.425851\n-6.432267 0.000000 -6.334056\nH C Cl O\n4 12 4 8\ndirect\n0.360765 0.088121 0.749222 H\n0.639235 0.911879 0.250778 H\n0.860765 0.411879 0.750778 H\n0.139235 0.588121 0.249222 H\n0.661890 0.650473 0.526503 C\n0.338110 0.349527 0.473497 C\n0.161890 0.849527 0.973497 C\n0.838110 0.150473 0.026503 C\n0.190894 0.981353 0.893629 C\n0.809106 0.018647 0.106371 C\n0.690894 0.518647 0.606371 C\n0.309106 0.481353 0.393629 C\n0.026237 0.138168 0.915832 C\n0.973763 0.861832 0.084168 C\n0.526237 0.361832 0.584168 C\n0.473763 0.638168 0.415832 C\n0.345564 0.670653 0.947421 Cl\n0.654436 0.329347 0.052579 Cl\n0.845564 0.829347 0.552579 Cl\n0.154436 0.170653 0.447421 Cl\n0.063856 0.247970 0.834412 O\n0.936144 0.752030 0.165588 O\n0.563856 0.252030 0.665588 O\n0.436144 0.747970 0.334412 O\n0.361677 0.978634 0.792450 O\n0.638323 0.021366 0.207550 O\n0.861677 0.521366 0.707550 O\n0.138323 0.478634 0.292450 O\n",
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"formula_full": "H4 C12 Cl4 O8",
"formula_reduced": "HC3ClO2",
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{
"id": "mp-1216721",
"created_at": "2022-09-04T14:44:06.431392Z",
"structure_string": "Tm5 Te4 Se1\n1.0\n2.111677 7.174976 0.000000\n-2.111677 7.174976 0.000000\n0.000000 5.026944 8.991752\nTm Te Se\n5 4 1\ndirect\n0.000000 0.000000 0.500000 Tm\n0.583759 0.583759 0.088171 Tm\n0.184141 0.184141 0.730212 Tm\n0.815859 0.815859 0.269788 Tm\n0.416241 0.416241 0.911829 Tm\n0.609460 0.609460 0.589157 Te\n0.193550 0.193550 0.191987 Te\n0.806450 0.806450 0.808013 Te\n0.390540 0.390540 0.410843 Te\n0.000000 0.000000 0.000000 Se\n",
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{
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"structure_string": "K1 Li1 I1 Cl1\n1.0\n4.310646 0.000000 0.000000\n0.000000 4.310646 0.000000\n0.000000 0.000000 6.867513\nK Li I Cl\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n",
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{
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"structure_string": "As4 Pt4 S4\n1.0\n6.018478 0.000000 0.000000\n0.000000 6.018478 0.000000\n0.000000 0.000000 6.018478\nAs Pt S\n4 4 4\ndirect\n0.114653 0.885347 0.385347 As\n0.885347 0.385347 0.114653 As\n0.385347 0.114653 0.885347 As\n0.614653 0.614653 0.614653 As\n0.501561 0.498439 0.998439 Pt\n0.498439 0.998439 0.501561 Pt\n0.998439 0.501561 0.498439 Pt\n0.001561 0.001561 0.001561 Pt\n0.890587 0.109413 0.609413 S\n0.109413 0.609413 0.890587 S\n0.609413 0.890587 0.109413 S\n0.390587 0.390587 0.390587 S\n",
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{
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{
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"structure_string": "Rb3 Er1 Cl6\n1.0\n0.000000 5.726810 5.726810\n5.726810 0.000000 5.726810\n5.726810 5.726810 0.000000\nRb Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n0.771898 0.228102 0.228102 Cl\n0.228102 0.228102 0.771898 Cl\n0.228102 0.771898 0.771898 Cl\n0.228102 0.771898 0.228102 Cl\n0.771898 0.228102 0.771898 Cl\n0.771898 0.771898 0.228102 Cl\n",
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{
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"created_at": "2022-09-04T14:44:10.409773Z",
"structure_string": "Sn8 S12 O48\n1.0\n9.287315 0.000000 0.000000\n0.000000 8.724577 0.000000\n0.000000 8.647159 12.631840\nSn S O\n8 12 48\ndirect\n0.965746 0.363081 0.890596 Sn\n0.465746 0.636919 0.609404 Sn\n0.028457 0.874815 0.381438 Sn\n0.528457 0.125185 0.118562 Sn\n0.471543 0.874815 0.881438 Sn\n0.971543 0.125185 0.618562 Sn\n0.534254 0.363081 0.390596 Sn\n0.034254 0.636919 0.109404 Sn\n0.734560 0.561561 0.486125 S\n0.636118 0.287920 0.825924 S\n0.898516 0.961065 0.139179 S\n0.136118 0.712080 0.674076 S\n0.398516 0.038935 0.360821 S\n0.234560 0.438439 0.013875 S\n0.765440 0.561561 0.986125 S\n0.601484 0.961065 0.639179 S\n0.863882 0.287920 0.325924 S\n0.101484 0.038935 0.860821 S\n0.363882 0.712080 0.174076 S\n0.265440 0.438439 0.513875 S\n0.149820 0.573809 0.458841 O\n0.096179 0.150236 0.909800 O\n0.331303 0.455991 0.599004 O\n0.390868 0.823024 0.216411 O\n0.620691 0.517464 0.567945 O\n0.795429 0.342793 0.808617 O\n0.598313 0.195027 0.937298 O\n0.015311 0.900228 0.216565 O\n0.755503 0.942236 0.183616 O\n0.781340 0.754692 0.432670 O\n0.550446 0.469712 0.762881 O\n0.050446 0.530288 0.737119 O\n0.920739 0.163753 0.050356 O\n0.420739 0.836247 0.449644 O\n0.281340 0.245308 0.067330 O\n0.255503 0.057764 0.316384 O\n0.098313 0.804973 0.562702 O\n0.515311 0.099772 0.283435 O\n0.295429 0.657207 0.691383 O\n0.120691 0.482536 0.932055 O\n0.831303 0.544009 0.900996 O\n0.596179 0.849764 0.590200 O\n0.890868 0.176976 0.283589 O\n0.649820 0.426191 0.041159 O\n0.350180 0.573809 0.958841 O\n0.109132 0.823024 0.716411 O\n0.403821 0.150236 0.409800 O\n0.168697 0.455991 0.099004 O\n0.879309 0.517464 0.067945 O\n0.704571 0.342793 0.308617 O\n0.484689 0.900228 0.716565 O\n0.901687 0.195027 0.437298 O\n0.744497 0.942236 0.683616 O\n0.718660 0.754692 0.932670 O\n0.579261 0.163753 0.550356 O\n0.079261 0.836247 0.949644 O\n0.949554 0.469712 0.262881 O\n0.449554 0.530288 0.237119 O\n0.218660 0.245308 0.567330 O\n0.244497 0.057764 0.816384 O\n0.984689 0.099772 0.783435 O\n0.401687 0.804973 0.062702 O\n0.204571 0.657207 0.191383 O\n0.379309 0.482536 0.432055 O\n0.609132 0.176976 0.783589 O\n0.668697 0.544009 0.400996 O\n0.903821 0.849764 0.090200 O\n0.850180 0.426191 0.541159 O\n",
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"elements": [
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],
"chemical_system": "O-S-Sn",
"density": 3.410905744213,
"density_atomic": 0.0664366523486352,
"volume": 1023.5314031652426,
"volume_molar": 9.064485561972647,
"formula_full": "Sn8 S12 O48",
"formula_reduced": "Sn2(SO4)3",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -410.5544475,
"band_gap": 2.3608,
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"is_magnetic": false,
"total_magnetization": 0.0011809,
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"updated_at": "2021-11-28T01:36:30.403000Z",
"spacegroup": 14
},
{
"id": "mp-1228154",
"created_at": "2022-09-04T14:44:08.438980Z",
"structure_string": "Ba4 Yb1 Pr1 Cu6 O14\n1.0\n3.844365 -3.929419 0.000000\n3.844365 3.929419 0.000000\n0.000000 0.000000 11.891222\nBa Yb Pr Cu O\n4 1 1 6 14\ndirect\n0.000000 0.000000 0.182498 Ba\n0.500000 0.500000 0.186568 Ba\n0.000000 0.000000 0.817502 Ba\n0.500000 0.500000 0.813432 Ba\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.352600 Cu\n0.500000 0.000000 0.352600 Cu\n0.000000 0.500000 0.647400 Cu\n0.500000 0.000000 0.647400 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.748661 0.748661 0.369343 O\n0.251339 0.251339 0.369343 O\n0.748661 0.748661 0.630657 O\n0.251339 0.251339 0.630657 O\n0.750765 0.750765 0.000000 O\n0.249235 0.249235 0.000000 O\n0.000000 0.500000 0.156638 O\n0.500000 0.000000 0.156638 O\n0.000000 0.500000 0.843362 O\n0.500000 0.000000 0.843362 O\n0.253062 0.746938 0.374301 O\n0.746938 0.253062 0.374301 O\n0.253062 0.746938 0.625699 O\n0.746938 0.253062 0.625699 O\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-O-Pr-Yb",
"density": 6.7876663453642205,
"density_atomic": 0.07237088936953678,
"volume": 359.2604737415902,
"volume_molar": 8.32121977836977,
"formula_full": "Ba4 Yb1 Pr1 Cu6 O14",
"formula_reduced": "Ba4YbPr(Cu3O7)2",
"formula_anonymous": "ABC4D6E14",
"energy": -162.1357482,
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"updated_at": "2021-11-28T01:36:26.724000Z",
"spacegroup": 65
}
]
}