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{
"id": "mp-555855",
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"structure_string": "Sr2 Ca1 Cu2 Bi2 O8\n1.0\n-1.876228 1.876228 15.908390\n1.876228 -1.876228 15.908390\n1.876228 1.876228 -15.908390\nSr Ca Cu Bi O\n2 1 2 2 8\ndirect\n0.892123 0.892123 0.000000 Sr\n0.107877 0.107877 0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n0.548042 0.548042 0.000000 Cu\n0.451958 0.451958 0.000000 Cu\n0.301934 0.301934 0.000000 Bi\n0.698066 0.698066 0.000000 Bi\n0.197047 0.197047 0.000000 O\n0.449664 0.949664 0.500000 O\n0.550337 0.050337 0.500000 O\n0.802953 0.802953 0.000000 O\n0.366928 0.366928 0.000000 O\n0.633072 0.633072 0.000000 O\n0.949664 0.449664 0.500000 O\n0.050337 0.550337 0.500000 O\n",
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{
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"structure_string": "Mg2 Ag2 F6\n1.0\n4.877713 -2.807206 0.000000\n4.877713 2.807206 0.000000\n3.262119 0.000000 4.585964\nMg Ag F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.810939 0.250000 0.689061 F\n0.689061 0.810939 0.250000 F\n0.250000 0.689061 0.810939 F\n0.310939 0.189061 0.750000 F\n0.189061 0.750000 0.310939 F\n0.750000 0.310939 0.189061 F\n",
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"formula_full": "Mg2 Ag2 F6",
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{
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"structure_string": "Nb1 Ga1 Os2\n1.0\n0.000000 3.130584 3.130584\n3.130584 0.000000 3.130584\n3.130584 3.130584 0.000000\nNb Ga Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Os\n0.250000 0.250000 0.250000 Os\n",
"nsites": 4,
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{
"id": "mp-1219963",
"created_at": "2022-09-04T14:39:10.034848Z",
"structure_string": "Rh2 Au2 N10 Cl12 O1\n1.0\n0.000000 -8.478587 0.000000\n-7.061463 -4.239293 1.726900\n-1.837914 0.000000 -11.445742\nRh Au N Cl O\n2 2 10 12 1\ndirect\n0.736733 0.518717 0.793728 Rh\n0.255450 0.481283 0.206272 Rh\n0.015166 0.000000 0.000000 Au\n0.498934 0.000000 0.500000 Au\n0.565516 0.615786 0.696506 N\n0.874848 0.635630 0.763515 N\n0.510479 0.364370 0.236485 N\n0.181303 0.384214 0.303494 N\n0.636501 0.603291 0.951052 N\n0.239792 0.396709 0.048948 N\n0.631355 0.325230 0.807472 N\n0.969824 0.284988 0.780849 N\n0.254812 0.715012 0.219151 N\n0.956585 0.674770 0.192528 N\n0.651699 0.680858 0.494784 Cl\n0.332557 0.319142 0.505216 Cl\n0.772118 0.549426 0.059047 Cl\n0.321544 0.450574 0.940953 Cl\n0.285944 0.000000 0.000000 Cl\n0.746245 0.000000 0.000000 Cl\n0.507232 0.987310 0.299647 Cl\n0.494542 0.012690 0.700353 Cl\n0.892524 0.192856 0.478925 Cl\n0.085380 0.807144 0.521075 Cl\n0.081903 0.918834 0.236146 Cl\n0.000737 0.081166 0.763854 Cl\n0.878277 0.000000 0.500000 O\n",
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"formula_full": "Rh2 Au2 N10 Cl12 O1",
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"spacegroup": 5
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{
"id": "mp-757868",
"created_at": "2022-09-04T14:39:10.156806Z",
"structure_string": "K8 Li12 Co4 O16\n1.0\n8.848657 0.000000 0.000000\n0.000000 5.573873 0.000000\n0.000000 3.999889 10.267867\nK Li Co O\n8 12 4 16\ndirect\n0.507673 0.706646 0.638485 K\n0.227519 0.282488 0.107715 K\n0.007673 0.293354 0.861515 K\n0.727519 0.717512 0.392285 K\n0.272481 0.282488 0.607715 K\n0.992327 0.706646 0.138485 K\n0.772481 0.717512 0.892285 K\n0.492327 0.293354 0.361515 K\n0.264500 0.625225 0.801395 Li\n0.496788 0.368290 0.932122 Li\n0.996788 0.631710 0.567878 Li\n0.966137 0.093996 0.297731 Li\n0.764500 0.374775 0.698605 Li\n0.466137 0.906004 0.202269 Li\n0.533863 0.093996 0.797731 Li\n0.235500 0.625225 0.301395 Li\n0.033863 0.906004 0.702269 Li\n0.003212 0.368290 0.432122 Li\n0.503212 0.631710 0.067878 Li\n0.735500 0.374775 0.198605 Li\n0.213385 0.905665 0.436141 Co\n0.713385 0.094335 0.063859 Co\n0.286615 0.905665 0.936141 Co\n0.786615 0.094335 0.563859 Co\n0.191627 0.763799 0.620107 O\n0.827365 0.748965 0.644116 O\n0.550128 0.256331 0.123412 O\n0.890431 0.222507 0.111681 O\n0.327365 0.251035 0.855884 O\n0.691627 0.236201 0.879893 O\n0.390431 0.777493 0.388319 O\n0.050128 0.743669 0.376588 O\n0.949872 0.256331 0.623412 O\n0.609569 0.222507 0.611681 O\n0.308373 0.763799 0.120107 O\n0.672635 0.748965 0.144116 O\n0.109569 0.777493 0.888319 O\n0.449872 0.743669 0.876588 O\n0.172635 0.251035 0.355884 O\n0.808373 0.236201 0.379893 O\n",
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"elements": [
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],
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"density": 2.9110545680355817,
"density_atomic": 0.07898512807246653,
"volume": 506.42444946472926,
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"formula_full": "K8 Li12 Co4 O16",
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"formula_anonymous": "AB2C3D4",
"energy": -210.4629249,
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"spacegroup": 14
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{
"id": "mp-1176888",
"created_at": "2022-09-04T14:39:10.007965Z",
"structure_string": "Li6 V1 Cr3 P6 O24\n1.0\n8.599490 0.000000 0.000000\n4.139705 7.552179 0.000000\n4.167683 2.435941 7.142782\nLi V Cr P O\n6 1 3 6 24\ndirect\n0.029902 0.005619 0.997407 Li\n0.749294 0.148010 0.352799 Li\n0.470196 0.501652 0.495693 Li\n0.255775 0.845454 0.654004 Li\n0.650541 0.259876 0.842156 Li\n0.847058 0.654857 0.253988 Li\n0.854743 0.853166 0.854402 V\n0.142636 0.145469 0.138593 Cr\n0.357421 0.361346 0.354902 Cr\n0.645154 0.646806 0.645874 Cr\n0.048571 0.751822 0.448680 P\n0.449300 0.050360 0.748665 P\n0.750764 0.451548 0.045125 P\n0.252099 0.539949 0.959958 P\n0.540439 0.962376 0.252011 P\n0.957620 0.251625 0.536681 P\n0.130493 0.287428 0.501041 O\n0.294991 0.513312 0.124435 O\n0.046837 0.925032 0.267181 O\n0.529022 0.124048 0.292326 O\n0.238336 0.592773 0.428404 O\n0.016919 0.805239 0.612013 O\n0.258638 0.072819 0.907300 O\n0.452278 0.232026 0.574868 O\n0.591940 0.431314 0.238937 O\n0.208024 0.375651 0.986286 O\n0.092198 0.733665 0.931262 O\n0.368350 0.998870 0.214392 O\n0.610929 0.016182 0.804830 O\n0.907794 0.257570 0.070550 O\n0.810796 0.609972 0.012081 O\n0.417299 0.562433 0.767005 O\n0.562368 0.770481 0.415947 O\n0.731344 0.929295 0.089191 O\n0.970805 0.207938 0.376222 O\n0.768571 0.418243 0.562415 O\n0.478849 0.886629 0.696410 O\n0.929710 0.091506 0.730425 O\n0.696204 0.480529 0.885068 O\n0.885795 0.696109 0.481475 O\n",
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"formula_full": "Li6 V1 Cr3 P6 O24",
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{
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{
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"structure_string": "Li2 Pr2 Sn4\n1.0\n2.246813 -9.673015 0.000000\n2.246813 9.673015 0.000000\n0.000000 0.000000 4.575159\nLi Pr Sn\n2 2 4\ndirect\n0.674118 0.325882 0.750000 Li\n0.325882 0.674118 0.250000 Li\n0.894359 0.105641 0.750000 Pr\n0.105641 0.894359 0.250000 Pr\n0.543317 0.456683 0.750000 Sn\n0.456683 0.543317 0.250000 Sn\n0.250642 0.749358 0.750000 Sn\n0.749358 0.250642 0.250000 Sn\n",
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{
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"structure_string": "Ba1 Y1 V1 Cu1 O5\n1.0\n3.918869 0.000000 0.000000\n0.000000 3.918869 0.000000\n0.000000 0.000000 8.008632\nBa Y V Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.008658 Ba\n0.000000 0.000000 0.459745 Y\n0.500000 0.500000 0.701364 V\n0.500000 0.500000 0.268570 Cu\n0.000000 0.500000 0.631976 O\n0.500000 0.000000 0.631976 O\n0.000000 0.500000 0.275469 O\n0.500000 0.000000 0.275469 O\n0.500000 0.500000 0.929611 O\n",
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{
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{
"id": "mp-1394188",
"created_at": "2022-09-04T14:39:10.031430Z",
"structure_string": "Ca2 Ti4 S8\n1.0\n0.000000 5.369059 5.369059\n5.369059 0.000000 5.369059\n5.369059 5.369059 0.000000\nCa Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.358877 0.358877 0.358877 S\n0.326630 0.891123 0.891123 S\n0.891123 0.891123 0.326630 S\n0.891123 0.326630 0.891123 S\n0.358877 0.358877 0.923370 S\n0.358877 0.923370 0.358877 S\n0.891123 0.891123 0.891123 S\n0.923370 0.358877 0.358877 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"S"
],
"chemical_system": "Ca-S-Ti",
"density": 2.8331979763397634,
"density_atomic": 0.04522759669428417,
"volume": 309.54552139113133,
"volume_molar": 13.315190724607028,
"formula_full": "Ca2 Ti4 S8",
"formula_reduced": "Ca(TiS2)2",
"formula_anonymous": "AB2C4",
"energy": -92.37306704,
"energy_per_atom": -6.598076217142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.34906704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9784424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.927000Z",
"spacegroup": 227
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Tl",
"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}