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{
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"results": [
{
"id": "mp-1373337",
"created_at": "2022-09-04T14:43:08.738252Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.140057 0.000000 0.000000\n-1.817284 5.539796 0.000000\n-0.932938 -3.086075 9.821329\nLi Mn Co O\n9 2 5 16\ndirect\n0.378571 0.806193 0.122157 Li\n0.122912 0.940480 0.371838 Li\n0.881377 0.070960 0.620509 Li\n0.624292 0.199955 0.881489 Li\n0.378718 0.319601 0.123948 Li\n0.124982 0.434660 0.372837 Li\n0.878260 0.558796 0.623000 Li\n0.610085 0.671399 0.884673 Li\n0.999468 0.495977 0.002141 Li\n0.005679 0.001135 0.002196 Mn\n0.243112 0.874830 0.752261 Mn\n0.752666 0.122020 0.248777 Co\n0.493764 0.252403 0.498233 Co\n0.245639 0.381526 0.751022 Co\n0.751966 0.614694 0.250344 Co\n0.500311 0.750178 0.500225 Co\n0.707842 0.671821 0.065818 O\n0.485641 0.781614 0.312530 O\n0.197555 0.926449 0.569062 O\n0.967266 0.037540 0.813705 O\n0.720733 0.140148 0.066078 O\n0.433577 0.273631 0.323279 O\n0.206233 0.431840 0.568153 O\n0.971180 0.544069 0.803475 O\n0.076172 0.967777 0.173451 O\n0.786794 0.071081 0.435626 O\n0.525058 0.221928 0.683703 O\n0.299311 0.329843 0.930050 O\n0.016478 0.451065 0.197895 O\n0.795231 0.575340 0.434258 O\n0.522625 0.723013 0.689594 O\n0.296502 0.858034 0.927675 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.292954720366958,
"density_atomic": 0.11442423336739624,
"volume": 279.6610390847329,
"volume_molar": 5.262994195175385,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -176.79809059,
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"energy_uncorrected": -154.28009059,
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"updated_at": "2021-11-28T01:36:11.068000Z",
"spacegroup": 1
},
{
"id": "mp-558555",
"created_at": "2022-09-04T14:43:06.635609Z",
"structure_string": "Li4 Fe4 Se8 O24\n1.0\n-5.424287 5.424287 5.078467\n5.424287 -5.424287 5.078467\n5.424287 5.424287 -5.078467\nLi Fe Se O\n4 4 8 24\ndirect\n0.125000 0.439585 0.814585 Li\n0.560415 0.375000 0.685415 Li\n0.625000 0.310415 0.185415 Li\n0.689585 0.875000 0.314585 Li\n0.412444 0.875000 0.037444 Fe\n0.625000 0.587556 0.462556 Fe\n0.125000 0.162444 0.537444 Fe\n0.837556 0.375000 0.962556 Fe\n0.932729 0.713053 0.328986 Se\n0.963053 0.682729 0.828986 Se\n0.396258 0.067271 0.780325 Se\n0.865933 0.036947 0.719675 Se\n0.286947 0.615933 0.219675 Se\n0.853742 0.134067 0.171014 Se\n0.384067 0.603742 0.671014 Se\n0.317271 0.146258 0.280325 Se\n0.824856 0.461465 0.779677 O\n0.322203 0.163515 0.476503 O\n0.041088 0.249475 0.372368 O\n0.538535 0.318212 0.363391 O\n0.413515 0.072203 0.976503 O\n0.095700 0.437012 0.023497 O\n0.562988 0.586485 0.658688 O\n0.750525 0.122892 0.791612 O\n0.154300 0.677797 0.841312 O\n0.836485 0.312988 0.158688 O\n0.425144 0.704821 0.136609 O\n0.568212 0.288535 0.863391 O\n0.331280 0.958912 0.208388 O\n0.372892 0.500525 0.291612 O\n0.499475 0.791088 0.872368 O\n0.927797 0.904300 0.341312 O\n0.687012 0.845700 0.523497 O\n0.918720 0.627108 0.127632 O\n0.877108 0.668720 0.627632 O\n0.681788 0.045179 0.220323 O\n0.208912 0.081280 0.708388 O\n0.711465 0.574856 0.279677 O\n0.954821 0.175144 0.636609 O\n0.295179 0.431788 0.720323 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-Li-O-Se",
"density": 3.519512379291169,
"density_atomic": 0.06692402382166496,
"volume": 597.6926926358993,
"volume_molar": 8.998473815692003,
"formula_full": "Li4 Fe4 Se8 O24",
"formula_reduced": "LiFe(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -252.02328316,
"energy_per_atom": -6.300582079,
"energy_above_hull": null,
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"energy_uncorrected": -226.51128316,
"band_gap": 2.6596,
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"updated_at": "2021-11-28T01:35:58.428000Z",
"spacegroup": 122
},
{
"id": "mp-1226955",
"created_at": "2022-09-04T14:43:06.640996Z",
"structure_string": "Cd5 Bi6 Cl12 O8\n1.0\n-2.777984 5.557022 10.758944\n2.777984 -5.557022 10.758944\n2.777984 5.557022 -10.758944\nCd Bi Cl O\n5 6 12 8\ndirect\n0.804759 0.304759 0.500000 Cd\n0.195241 0.695241 0.500000 Cd\n0.730963 0.500000 0.230963 Cd\n0.000000 0.000000 0.000000 Cd\n0.269037 0.500000 0.769037 Cd\n0.061028 0.806830 0.254198 Bi\n0.305306 0.305306 0.000000 Bi\n0.552631 0.806830 0.745802 Bi\n0.447369 0.193170 0.254198 Bi\n0.694694 0.694694 0.000000 Bi\n0.938972 0.193170 0.745802 Bi\n0.627446 0.127446 0.500000 Cl\n0.882297 0.618915 0.263382 Cl\n0.124011 0.124011 0.000000 Cl\n0.355533 0.618915 0.736618 Cl\n0.644467 0.381085 0.263382 Cl\n0.875989 0.875989 0.000000 Cl\n0.117703 0.381085 0.736618 Cl\n0.372554 0.872554 0.500000 Cl\n0.233585 0.000000 0.233585 Cl\n0.500000 0.500000 0.000000 Cl\n0.766415 0.000000 0.766415 Cl\n0.000000 0.500000 0.500000 Cl\n0.621898 0.993868 0.115712 O\n0.878156 0.506186 0.884288 O\n0.121844 0.006132 0.628030 O\n0.378102 0.493814 0.371970 O\n0.621898 0.506186 0.628030 O\n0.878156 0.993868 0.371970 O\n0.121844 0.493814 0.115712 O\n0.378102 0.006132 0.884288 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cd",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cd-Cl-O",
"density": 5.92216129503669,
"density_atomic": 0.04666166154849217,
"volume": 664.3569682529177,
"volume_molar": 12.905971540986844,
"formula_full": "Cd5 Bi6 Cl12 O8",
"formula_reduced": "Cd5Bi6(Cl3O2)4",
"formula_anonymous": "A5B6C8D12",
"energy": -138.92401508,
"energy_per_atom": -4.481419841290323,
"energy_above_hull": null,
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"energy_uncorrected": -126.06001508,
"band_gap": 2.5055000000000005,
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"total_magnetization": 0.0005779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.535000Z",
"spacegroup": 71
},
{
"id": "mp-780606",
"created_at": "2022-09-04T14:43:09.628757Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n-5.101918 7.410700 -0.116404\n0.132759 4.740273 -6.907125\n-3.769633 -2.660914 -7.002675\nLi Cr P O\n6 4 6 24\ndirect\n0.848369 0.814399 0.917862 Li\n0.856536 0.408292 0.671510 Li\n0.626572 0.187505 0.254390 Li\n0.137826 0.942199 0.730815 Li\n0.135071 0.601974 0.328130 Li\n0.134415 0.187387 0.078790 Li\n0.955176 0.697147 0.647750 Cr\n0.563909 0.294324 0.853265 Cr\n0.432041 0.712801 0.143549 Cr\n0.041285 0.306756 0.345519 Cr\n0.751764 0.497778 0.961776 P\n0.747014 0.209393 0.539465 P\n0.747392 0.791651 0.250480 P\n0.249752 0.212812 0.747357 P\n0.250953 0.788368 0.463334 P\n0.243639 0.506104 0.038668 P\n0.800852 0.665557 0.826522 O\n0.736866 0.384589 0.867482 O\n0.899778 0.254370 0.536395 O\n0.730527 0.134092 0.745943 O\n0.580243 0.609085 0.000293 O\n0.798678 0.024453 0.508797 O\n0.802970 0.700784 0.467964 O\n0.905453 0.642232 0.206124 O\n0.908528 0.309754 0.154233 O\n0.418075 0.197387 0.802417 O\n0.266965 0.988028 0.875237 O\n0.575453 0.406779 0.379752 O\n0.427323 0.589042 0.613478 O\n0.718663 0.022081 0.127556 O\n0.582467 0.798270 0.200103 O\n0.093009 0.698206 0.840548 O\n0.092232 0.366156 0.789660 O\n0.193533 0.300528 0.530979 O\n0.190439 0.976132 0.492967 O\n0.421092 0.383083 0.012769 O\n0.266565 0.868538 0.255292 O\n0.107926 0.728509 0.475942 O\n0.258535 0.618968 0.132704 O\n0.192747 0.340239 0.167557 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.952162093335476,
"density_atomic": 0.08678088819136208,
"volume": 460.93098185161796,
"volume_molar": 6.939478133388622,
"formula_full": "Li6 Cr4 P6 O24",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -308.01173606,
"energy_per_atom": -7.7002934015,
"energy_above_hull": null,
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"energy_uncorrected": -283.52773606,
"band_gap": 2.9721,
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"updated_at": "2021-11-28T01:35:56.088000Z",
"spacegroup": 1
},
{
"id": "mp-1182677",
"created_at": "2022-09-04T14:43:01.641320Z",
"structure_string": "Ba4 Gd8 Cu4 O20\n1.0\n12.376706 0.000000 0.000000\n0.000000 5.767158 0.000000\n0.000000 0.000000 7.337294\nBa Gd Cu O\n4 8 4 20\ndirect\n0.406171 0.250000 0.572171 Ba\n0.906171 0.250000 0.927829 Ba\n0.593829 0.750000 0.427829 Ba\n0.093829 0.750000 0.072171 Ba\n0.787643 0.250000 0.385130 Gd\n0.287643 0.250000 0.114870 Gd\n0.212357 0.750000 0.614870 Gd\n0.712357 0.750000 0.885130 Gd\n0.574114 0.250000 0.103806 Gd\n0.074114 0.250000 0.396194 Gd\n0.425886 0.750000 0.896194 Gd\n0.925886 0.750000 0.603806 Gd\n0.160957 0.250000 0.783495 Cu\n0.660957 0.250000 0.716505 Cu\n0.839043 0.750000 0.216505 Cu\n0.339043 0.750000 0.283495 Cu\n0.932679 0.992095 0.333842 O\n0.432679 0.507905 0.166158 O\n0.067321 0.492095 0.666158 O\n0.567321 0.007905 0.833842 O\n0.067321 0.007905 0.666158 O\n0.567321 0.492095 0.833842 O\n0.932679 0.507905 0.333842 O\n0.432679 0.992095 0.166158 O\n0.727563 0.505941 0.145455 O\n0.227563 0.994059 0.354545 O\n0.272437 0.005941 0.854545 O\n0.772437 0.494059 0.645455 O\n0.272437 0.494059 0.854545 O\n0.772437 0.005941 0.645455 O\n0.727563 0.994059 0.145455 O\n0.227563 0.505941 0.354545 O\n0.599895 0.250000 0.417508 O\n0.099895 0.250000 0.082492 O\n0.400105 0.750000 0.582492 O\n0.900105 0.750000 0.917508 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 7.5508038806038185,
"density_atomic": 0.06873843736210782,
"volume": 523.7244456162902,
"volume_molar": 8.760950919317402,
"formula_full": "Ba4 Gd8 Cu4 O20",
"formula_reduced": "BaGd2CuO5",
"formula_anonymous": "ABC2D5",
"energy": -344.48828693,
"energy_per_atom": -9.56911908138889,
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"updated_at": "2021-11-28T01:36:08.024000Z",
"spacegroup": 62
},
{
"id": "mp-557698",
"created_at": "2022-09-04T14:43:01.735795Z",
"structure_string": "K8 Na4 Te2 O12\n1.0\n10.062446 0.000000 0.000000\n0.000000 6.766217 0.000000\n0.000000 3.968348 6.172204\nK Na Te O\n8 4 2 12\ndirect\n0.512193 0.687240 0.066682 K\n0.677205 0.498435 0.514190 K\n0.012193 0.312760 0.433318 K\n0.322795 0.501565 0.485810 K\n0.822795 0.498435 0.014190 K\n0.987807 0.687240 0.566682 K\n0.177205 0.501565 0.985810 K\n0.487807 0.312760 0.933318 K\n0.742010 0.012079 0.214292 Na\n0.257990 0.987921 0.785708 Na\n0.242010 0.987921 0.285708 Na\n0.757990 0.012079 0.714292 Na\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.849609 0.222187 0.843537 O\n0.870817 0.748955 0.197499 O\n0.629183 0.748955 0.697499 O\n0.008252 0.111719 0.201461 O\n0.491748 0.111719 0.701461 O\n0.650391 0.222187 0.343537 O\n0.991748 0.888281 0.798539 O\n0.370817 0.251045 0.302501 O\n0.150391 0.777813 0.156463 O\n0.349609 0.777813 0.656463 O\n0.508252 0.888281 0.298539 O\n0.129183 0.251045 0.802501 O\n",
"nsites": 26,
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"elements": [
"K",
"Na",
"Te",
"O"
],
"chemical_system": "K-Na-O-Te",
"density": 3.366413597815373,
"density_atomic": 0.0618704951334035,
"volume": 420.2326156262286,
"volume_molar": 9.733461397092784,
"formula_full": "K8 Na4 Te2 O12",
"formula_reduced": "K4Na2TeO6",
"formula_anonymous": "AB2C4D6",
"energy": -125.23756844000002,
"energy_per_atom": -4.816829555384616,
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"total_magnetization": 7.06e-05,
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"updated_at": "2021-11-28T01:36:11.399000Z",
"spacegroup": 14
},
{
"id": "mp-1235022",
"created_at": "2022-09-04T14:43:02.078963Z",
"structure_string": "Rb12 Li1 Cl4 O4\n1.0\n7.720529 0.092692 0.099237\n0.113749 8.357122 -0.058913\n0.143295 -0.064350 10.932481\nRb Li Cl O\n12 1 4 4\ndirect\n0.078058 0.427848 0.259349 Rb\n0.209522 0.208587 0.559263 Rb\n0.228098 0.244286 0.948014 Rb\n0.253235 0.711367 0.984519 Rb\n0.287704 0.709788 0.524226 Rb\n0.449823 0.001471 0.243372 Rb\n0.578823 0.986772 0.745988 Rb\n0.682331 0.338826 0.030634 Rb\n0.690241 0.308890 0.484487 Rb\n0.768105 0.728051 0.073912 Rb\n0.789839 0.793201 0.443823 Rb\n0.920406 0.547657 0.746942 Rb\n0.846583 0.025693 0.977604 Li\n0.034131 0.013243 0.154475 Cl\n0.481789 0.569621 0.250648 Cl\n0.482198 0.483012 0.768609 Cl\n0.023078 0.956538 0.796527 Cl\n0.000690 0.489254 0.003172 O\n0.993423 0.503687 0.499663 O\n0.615353 0.023938 0.997772 O\n0.503236 0.011603 0.495096 O\n",
"nsites": 21,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Rb",
"density": 2.9163394433167955,
"density_atomic": 0.029782412911397476,
"volume": 705.1141243147388,
"volume_molar": 20.220459564226168,
"formula_full": "Rb12 Li1 Cl4 O4",
"formula_reduced": "Rb12Li(ClO)4",
"formula_anonymous": "AB4C4D12",
"energy": -69.38506048,
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"updated_at": "2021-11-28T01:36:03.058000Z",
"spacegroup": 1
},
{
"id": "mp-1249497",
"created_at": "2022-09-04T14:42:57.563734Z",
"structure_string": "Sr4 Nb3 P1 O14\n1.0\n4.027708 -0.005568 -0.583947\n-0.037270 5.784972 -0.185644\n-0.049898 -0.438226 13.316259\nSr Nb P O\n4 3 1 14\ndirect\n0.294485 0.069187 0.613104 Sr\n0.722929 0.558147 0.431159 Sr\n0.443775 0.436685 0.879294 Sr\n0.554317 0.957635 0.107382 Sr\n0.168441 0.018347 0.330656 Nb\n0.054751 0.459537 0.111641 Nb\n0.947632 0.931612 0.881014 Nb\n0.738256 0.561700 0.668611 P\n0.454622 0.897795 0.895253 O\n0.548722 0.434820 0.092677 O\n0.914775 0.610191 0.785666 O\n0.093419 0.171238 0.185733 O\n0.780030 0.778572 0.609144 O\n0.209505 0.294082 0.409640 O\n0.217945 0.815033 0.436315 O\n0.818188 0.348614 0.598889 O\n0.997000 0.190045 0.980908 O\n0.004179 0.678646 0.999724 O\n0.890661 0.109321 0.772081 O\n0.107507 0.694389 0.214599 O\n0.383639 0.516476 0.688398 O\n0.655198 0.988210 0.308066 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.739725185616993,
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"volume": 309.7626211172014,
"volume_molar": 8.479245938883343,
"formula_full": "Sr4 Nb3 P1 O14",
"formula_reduced": "Sr4Nb3PO14",
"formula_anonymous": "AB3C4D14",
"energy": -182.78737443,
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