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{
"id": "mp-1080279",
"created_at": "2022-09-04T14:43:14.820239Z",
"structure_string": "Ce1 Se2\n1.0\n2.039594 -3.532681 0.000000\n2.039594 3.532681 0.000000\n0.000000 0.000000 12.914028\nCe Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.130168 Se\n0.333333 0.666667 0.869832 Se\n",
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{
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"created_at": "2022-09-04T14:43:19.064026Z",
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"spacegroup": 166
},
{
"id": "mp-13314",
"created_at": "2022-09-04T14:44:47.772461Z",
"structure_string": "Sc1 Tl1 Te2\n1.0\n8.236074 -2.135084 0.000000\n8.236074 2.135084 0.000000\n7.682584 0.000000 3.656418\nSc Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.734094 0.734094 0.734094 Te\n0.265906 0.265906 0.265906 Te\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.031105626388734105,
"volume": 128.5940990228291,
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"formula_full": "Sc1 Tl1 Te2",
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"updated_at": "2021-11-28T01:36:44.867000Z",
"spacegroup": 166
},
{
"id": "mp-1042942",
"created_at": "2022-09-04T14:40:23.064834Z",
"structure_string": "Ti2 Zn2 Ge4 O12\n1.0\n4.433027 5.346631 0.000000\n-4.433027 5.346631 0.000000\n0.000000 1.144733 4.923962\nTi Zn Ge O\n2 2 4 12\ndirect\n0.101542 0.898458 0.250000 Ti\n0.898458 0.101542 0.750000 Ti\n0.659433 0.340567 0.250000 Zn\n0.340567 0.659433 0.750000 Zn\n0.587137 0.838215 0.129244 Ge\n0.161785 0.412863 0.370756 Ge\n0.412863 0.161785 0.870756 Ge\n0.838215 0.587137 0.629244 Ge\n0.691646 0.602542 0.344954 O\n0.397458 0.308354 0.155046 O\n0.308354 0.397458 0.655046 O\n0.602542 0.691646 0.844954 O\n0.843716 0.346255 0.887083 O\n0.653745 0.156284 0.612917 O\n0.156284 0.653745 0.112917 O\n0.346255 0.843716 0.387083 O\n0.817826 0.956219 0.101376 O\n0.043781 0.182174 0.398624 O\n0.182174 0.043781 0.898624 O\n0.956219 0.817826 0.601376 O\n",
"nsites": 20,
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],
"chemical_system": "Ge-O-Ti-Zn",
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"formula_full": "Ti2 Zn2 Ge4 O12",
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"spacegroup": 15
},
{
"id": "mp-1219527",
"created_at": "2022-09-04T14:41:11.044730Z",
"structure_string": "Sc2 Cu6 Se6\n1.0\n6.682882 -3.408765 0.000000\n6.682882 3.408765 0.000000\n4.944159 0.000000 5.642330\nSc Cu Se\n2 6 6\ndirect\n0.833767 0.833767 0.833767 Sc\n0.166233 0.166233 0.166233 Sc\n0.627741 0.276508 0.975928 Cu\n0.975928 0.627741 0.276508 Cu\n0.276508 0.975928 0.627741 Cu\n0.723492 0.024072 0.372259 Cu\n0.024072 0.372259 0.723492 Cu\n0.372259 0.723492 0.024072 Cu\n0.424363 0.095475 0.748564 Se\n0.095475 0.748564 0.424363 Se\n0.748564 0.424363 0.095475 Se\n0.251436 0.575637 0.904525 Se\n0.904525 0.251436 0.575637 Se\n0.575637 0.904525 0.251436 Se\n",
"nsites": 14,
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"Cu",
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"chemical_system": "Cu-Sc-Se",
"density": 6.103902576604674,
"density_atomic": 0.05446013357884637,
"volume": 257.0687782050894,
"volume_molar": 11.05788833823049,
"formula_full": "Sc2 Cu6 Se6",
"formula_reduced": "Sc(CuSe)3",
"formula_anonymous": "AB3C3",
"energy": -70.2406413,
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"updated_at": "2021-11-28T01:35:13.364000Z",
"spacegroup": 148
},
{
"id": "mp-1274264",
"created_at": "2022-09-04T14:41:16.513095Z",
"structure_string": "Li4 Ti2 Fe2 O8\n1.0\n-1.735013 4.241161 2.593879\n0.001149 -3.112573 5.104609\n5.211274 -1.624467 2.511642\nLi Ti Fe O\n4 2 2 8\ndirect\n0.000015 0.500006 0.999998 Li\n0.000016 0.000005 0.999997 Li\n0.498506 0.747386 0.999209 Li\n0.501545 0.252643 0.000787 Li\n0.524076 0.746019 0.507677 Ti\n0.475967 0.254005 0.492331 Ti\n0.000079 0.999970 0.499929 Fe\n0.999608 0.499857 0.500106 Fe\n0.255154 0.643032 0.714253 O\n0.280481 0.131439 0.737942 O\n0.744893 0.356978 0.285738 O\n0.719568 0.868611 0.262036 O\n0.723937 0.388487 0.733007 O\n0.723668 0.877695 0.732977 O\n0.276109 0.611534 0.267000 O\n0.276379 0.122334 0.267014 O\n",
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],
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"density_atomic": 0.10385919102921705,
"volume": 154.05473354302342,
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"formula_full": "Li4 Ti2 Fe2 O8",
"formula_reduced": "Li2TiFeO4",
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},
{
"id": "mp-1079305",
"created_at": "2022-09-04T14:40:36.256455Z",
"structure_string": "Tb4 Pt4\n1.0\n4.575811 0.000000 0.000000\n0.000000 5.579843 0.000000\n0.000000 0.000000 7.067429\nTb Pt\n4 4\ndirect\n0.250000 0.357577 0.683578 Tb\n0.250000 0.142423 0.183578 Tb\n0.750000 0.642423 0.316422 Tb\n0.750000 0.857577 0.816422 Tb\n0.250000 0.844882 0.541735 Pt\n0.250000 0.655118 0.041735 Pt\n0.750000 0.155118 0.458265 Pt\n0.750000 0.344882 0.958265 Pt\n",
"nsites": 8,
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],
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"density": 13.030836926078141,
"density_atomic": 0.04433415909301099,
"volume": 180.44776677090852,
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"formula_full": "Tb4 Pt4",
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{
"id": "mp-604337",
"created_at": "2022-09-04T14:40:29.242529Z",
"structure_string": "Cd8 H32 N64\n1.0\n11.927244 0.000000 0.000000\n0.000000 7.968411 0.000000\n0.000000 1.024640 12.727797\nCd H N\n8 32 64\ndirect\n0.032636 0.222892 0.889180 Cd\n0.532636 0.277108 0.110820 Cd\n0.435551 0.156820 0.404048 Cd\n0.064449 0.656820 0.404048 Cd\n0.467364 0.722892 0.889180 Cd\n0.935551 0.343180 0.595952 Cd\n0.564449 0.843180 0.595952 Cd\n0.967364 0.777108 0.110820 Cd\n0.725062 0.352121 0.240590 H\n0.171682 0.242436 0.587717 H\n0.194425 0.173784 0.053287 H\n0.883111 0.959365 0.283329 H\n0.694425 0.326216 0.946713 H\n0.774938 0.852121 0.240590 H\n0.805575 0.826216 0.946713 H\n0.837780 0.610199 0.328418 H\n0.518717 0.376789 0.858429 H\n0.671682 0.257564 0.412283 H\n0.981283 0.876789 0.858429 H\n0.373446 0.506476 0.186590 H\n0.677459 0.513320 0.994816 H\n0.116889 0.040635 0.716671 H\n0.822541 0.013320 0.994816 H\n0.177459 0.986680 0.005184 H\n0.828318 0.757564 0.412283 H\n0.322541 0.486680 0.005184 H\n0.305575 0.673784 0.053287 H\n0.383111 0.540635 0.716671 H\n0.328318 0.742436 0.587717 H\n0.126554 0.006476 0.186590 H\n0.481283 0.623211 0.141571 H\n0.337780 0.889801 0.671582 H\n0.626554 0.493524 0.813410 H\n0.225062 0.147879 0.759410 H\n0.662220 0.110199 0.328418 H\n0.162220 0.389801 0.671582 H\n0.274938 0.647879 0.759410 H\n0.873446 0.993524 0.813410 H\n0.616889 0.459365 0.283329 H\n0.018717 0.123211 0.141571 H\n0.373031 0.779680 0.651188 N\n0.858868 0.843700 0.260166 N\n0.047384 0.710207 0.642721 N\n0.244637 0.582663 0.474066 N\n0.178418 0.378617 0.171990 N\n0.378492 0.083960 0.931912 N\n0.109937 0.947390 0.385981 N\n0.626969 0.220320 0.348812 N\n0.755363 0.417337 0.525934 N\n0.403881 0.207061 0.972454 N\n0.609937 0.552610 0.614019 N\n0.098296 0.776037 0.706632 N\n0.152096 0.464547 0.889463 N\n0.598296 0.723963 0.293368 N\n0.596119 0.792939 0.027546 N\n0.321582 0.878617 0.171990 N\n0.183858 0.013038 0.429357 N\n0.634722 0.001169 0.800794 N\n0.994753 0.642687 0.577697 N\n0.903881 0.292939 0.027546 N\n0.136107 0.088005 0.031914 N\n0.652096 0.035453 0.110537 N\n0.363893 0.588005 0.031914 N\n0.952616 0.289793 0.357279 N\n0.909243 0.375435 0.773180 N\n0.847904 0.535453 0.110537 N\n0.126969 0.279680 0.651188 N\n0.641132 0.343700 0.260166 N\n0.890063 0.052610 0.614019 N\n0.090757 0.624565 0.226820 N\n0.347904 0.964547 0.889463 N\n0.873031 0.720320 0.348812 N\n0.409243 0.124565 0.226820 N\n0.678418 0.121383 0.828010 N\n0.121508 0.583960 0.931912 N\n0.358868 0.656300 0.739834 N\n0.316142 0.513038 0.429357 N\n0.494753 0.857313 0.422303 N\n0.505247 0.142687 0.577697 N\n0.744637 0.917337 0.525934 N\n0.816142 0.986962 0.570643 N\n0.401704 0.276037 0.706632 N\n0.096119 0.707061 0.972454 N\n0.865278 0.501169 0.800794 N\n0.005247 0.357313 0.422303 N\n0.590757 0.875435 0.773180 N\n0.863893 0.911995 0.968086 N\n0.878492 0.416040 0.068088 N\n0.636107 0.411995 0.968086 N\n0.927269 0.971087 0.876058 N\n0.901704 0.223963 0.293368 N\n0.072731 0.028913 0.123942 N\n0.390063 0.447390 0.385981 N\n0.547384 0.789793 0.357279 N\n0.427269 0.528913 0.123942 N\n0.572731 0.471087 0.876058 N\n0.141132 0.156300 0.739834 N\n0.452616 0.210207 0.642721 N\n0.683858 0.486962 0.570643 N\n0.134722 0.498831 0.199206 N\n0.821582 0.621383 0.828010 N\n0.365278 0.998831 0.199206 N\n0.621508 0.916040 0.068088 N\n0.255363 0.082663 0.474066 N\n",
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],
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"formula_full": "Cd8 H32 N64",
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{
"id": "mp-636827",
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"structure_string": "Ti2 O4\n1.0\n3.132702 0.000000 0.000000\n0.000000 5.744685 0.000000\n0.000000 0.000000 10.517169\nTi O\n2 4\ndirect\n0.000000 0.500000 0.002121 Ti\n0.500000 0.000000 0.939850 Ti\n0.500000 0.730543 0.038414 O\n0.000000 0.000000 0.853127 O\n0.000000 0.500000 0.847324 O\n0.500000 0.269457 0.038414 O\n",
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{
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"structure_string": "Sr1 Ga2 H2\n1.0\n2.207559 -3.823605 0.000000\n2.207559 3.823605 0.000000\n0.000000 0.000000 4.683963\nSr Ga H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.463017 Ga\n0.666667 0.333333 0.536983 Ga\n0.333333 0.666667 0.099138 H\n0.666667 0.333333 0.900862 H\n",
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{
"id": "mp-573229",
"created_at": "2022-09-04T14:48:10.809317Z",
"structure_string": "Cs4 Mn2 V4 Cl4 O12\n1.0\n0.000000 5.410192 -1.703732\n0.000000 -0.002410 9.434229\n11.632781 0.000000 0.000000\nCs Mn V Cl O\n4 2 4 4 12\ndirect\n0.627484 0.254968 0.073747 Cs\n0.627484 0.254968 0.573747 Cs\n0.372516 0.745032 0.073747 Cs\n0.372516 0.745032 0.573747 Cs\n0.000000 0.000000 0.820285 Mn\n0.000000 0.000000 0.320285 Mn\n0.801511 0.603022 0.319394 V\n0.198489 0.396978 0.319394 V\n0.801511 0.603022 0.819394 V\n0.198489 0.396978 0.819394 V\n0.000000 0.000000 0.028780 Cl\n0.000000 0.000000 0.528780 Cl\n0.500000 0.000000 0.310667 Cl\n0.500000 0.000000 0.810667 Cl\n0.799489 0.598978 0.461317 O\n0.799489 0.598978 0.961317 O\n0.200511 0.401022 0.461317 O\n0.200511 0.401022 0.961317 O\n0.000000 0.500000 0.262859 O\n0.000000 0.500000 0.762859 O\n0.500000 0.500000 0.262859 O\n0.500000 0.500000 0.762859 O\n0.109242 0.218484 0.269592 O\n0.109242 0.218484 0.769592 O\n0.890758 0.781516 0.269592 O\n0.890758 0.781516 0.769592 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Mn-O-V",
"density": 3.297771053489939,
"density_atomic": 0.04379309531896586,
"volume": 593.7008976102211,
"volume_molar": 13.751347595181151,
"formula_full": "Cs4 Mn2 V4 Cl4 O12",
"formula_reduced": "Cs2MnV2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -184.85635837,
"energy_per_atom": -7.109859937307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.02035837,
"band_gap": 2.0974,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.348000Z",
"spacegroup": 35
},
{
"id": "mp-1102692",
"created_at": "2022-09-04T14:47:17.643057Z",
"structure_string": "Yb2 In8 Ni2\n1.0\n4.311715 0.002296 -1.116760\n0.005172 7.404752 0.004678\n-0.001144 0.005631 8.513353\nYb In Ni\n2 8 2\ndirect\n0.876862 0.253209 0.745600 Yb\n0.125886 0.752595 0.254936 Yb\n0.069779 0.248669 0.140564 In\n0.683141 0.454665 0.371628 In\n0.930643 0.751664 0.858638 In\n0.684769 0.050593 0.373139 In\n0.313980 0.550353 0.626009 In\n0.501651 0.001975 0.998667 In\n0.499558 0.503282 0.999789 In\n0.313704 0.954892 0.626714 In\n0.225387 0.252949 0.455858 Ni\n0.770896 0.751976 0.543116 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"In",
"Ni"
],
"chemical_system": "In-Ni-Yb",
"density": 8.44335091062706,
"density_atomic": 0.044150492329676716,
"volume": 271.79764860592365,
"volume_molar": 13.640030817849084,
"formula_full": "Yb2 In8 Ni2",
"formula_reduced": "YbIn4Ni",
"formula_anonymous": "ABC4",
"energy": -40.45627946,
"energy_per_atom": -3.3713566216666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.45627946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.044000Z",
"spacegroup": 63
}
]
}