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{
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"results": [
{
"id": "mp-772994",
"created_at": "2022-09-04T14:39:28.202065Z",
"structure_string": "Li6 Ti15 Co3 O32\n1.0\n5.995603 -5.982382 0.000000\n5.995603 5.982382 0.000000\n0.026414 0.000000 8.469679\nLi Ti Co O\n6 15 3 32\ndirect\n0.251190 0.251190 0.251190 Li\n0.248263 0.748985 0.748985 Li\n0.998795 0.998795 0.998795 Li\n0.748985 0.748985 0.248263 Li\n0.748985 0.248263 0.748985 Li\n0.624611 0.624611 0.624611 Li\n0.382418 0.625648 0.382418 Ti\n0.382418 0.382418 0.625648 Ti\n0.374082 0.877166 0.122331 Ti\n0.374082 0.122331 0.877166 Ti\n0.122040 0.626298 0.122040 Ti\n0.122331 0.374082 0.877166 Ti\n0.122331 0.877166 0.374082 Ti\n0.122040 0.122040 0.626298 Ti\n0.877166 0.374082 0.122331 Ti\n0.871904 0.625039 0.871904 Ti\n0.877166 0.122331 0.374082 Ti\n0.871904 0.871904 0.625039 Ti\n0.625648 0.382418 0.382418 Ti\n0.626298 0.122040 0.122040 Ti\n0.625039 0.871904 0.871904 Ti\n0.501109 0.000313 0.501109 Co\n0.000313 0.501109 0.501109 Co\n0.501109 0.501109 0.000313 Co\n0.386274 0.886415 0.886415 O\n0.387491 0.387491 0.387491 O\n0.386414 0.113408 0.113408 O\n0.366041 0.366041 0.865065 O\n0.373717 0.609124 0.609124 O\n0.366041 0.865065 0.366041 O\n0.361735 0.137403 0.635714 O\n0.361735 0.635714 0.137403 O\n0.137851 0.137851 0.862643 O\n0.137403 0.635714 0.361735 O\n0.137403 0.361735 0.635714 O\n0.113408 0.113408 0.386414 O\n0.137851 0.862643 0.137851 O\n0.112017 0.613056 0.888625 O\n0.112017 0.888625 0.613056 O\n0.113408 0.386414 0.113408 O\n0.888625 0.112017 0.613056 O\n0.888625 0.613056 0.112017 O\n0.886415 0.886415 0.386274 O\n0.875713 0.639210 0.639210 O\n0.886415 0.386274 0.886415 O\n0.862643 0.137851 0.137851 O\n0.862261 0.862261 0.862261 O\n0.865065 0.366041 0.366041 O\n0.639210 0.875713 0.639210 O\n0.635714 0.361735 0.137403 O\n0.639210 0.639210 0.875713 O\n0.613056 0.888625 0.112017 O\n0.635714 0.137403 0.361735 O\n0.609124 0.373717 0.609124 O\n0.613056 0.112017 0.888625 O\n0.609124 0.609124 0.373717 O\n",
"nsites": 56,
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"elements": [
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"Co",
"O"
],
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"density_atomic": 0.09216882926591391,
"volume": 607.5806804319478,
"volume_molar": 6.53381496538887,
"formula_full": "Li6 Ti15 Co3 O32",
"formula_reduced": "Li6Ti15Co3O32",
"formula_anonymous": "A3B6C15D32",
"energy": -480.50196982,
"energy_per_atom": -8.580392318214285,
"energy_above_hull": null,
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"energy_uncorrected": -453.6039698199999,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.218000Z",
"spacegroup": 160
},
{
"id": "mp-1181392",
"created_at": "2022-09-04T14:39:28.199961Z",
"structure_string": "Li4 Zn4 Cl12 O12\n1.0\n6.647061 0.000000 0.000000\n-0.409490 10.110902 0.000000\n-0.529489 -1.120804 11.210495\nLi Zn Cl O\n4 4 12 12\ndirect\n0.098807 0.282262 0.396504 Li\n0.573288 0.391324 0.395334 Li\n0.851241 0.711541 0.646005 Li\n0.378189 0.721759 0.569613 Li\n0.350135 0.264197 0.652376 Zn\n0.875760 0.215170 0.842825 Zn\n0.695552 0.745821 0.347007 Zn\n0.187114 0.759536 0.157262 Zn\n0.214732 0.278807 0.834385 Cl\n0.702947 0.269416 0.669067 Cl\n0.843477 0.801839 0.184063 Cl\n0.348943 0.717409 0.351875 Cl\n0.202909 0.110818 0.514617 Cl\n0.745715 0.338763 0.998977 Cl\n0.822253 0.577661 0.445199 Cl\n0.356323 0.948986 0.127030 Cl\n0.726750 0.913370 0.514856 Cl\n0.232999 0.577441 0.044249 Cl\n0.315531 0.454344 0.547510 Cl\n0.824676 0.996662 0.860523 Cl\n0.345777 0.263508 0.177007 O\n0.810368 0.289230 0.328511 O\n0.621698 0.670322 0.879100 O\n0.147583 0.754551 0.673183 O\n0.222775 0.168747 0.136384 O\n0.842740 0.196477 0.140511 O\n0.679385 0.619281 0.783752 O\n0.207070 0.817344 0.783669 O\n0.629066 0.816401 0.610495 O\n0.071586 0.821543 0.859261 O\n0.334365 0.306145 0.295636 O\n0.740247 0.199326 0.233218 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Zn",
"density": 1.998619163542016,
"density_atomic": 0.04247228471841336,
"volume": 753.4325080969043,
"volume_molar": 14.178989427873114,
"formula_full": "Li4 Zn4 Cl12 O12",
"formula_reduced": "LiZn(ClO)3",
"formula_anonymous": "ABC3D3",
"energy": -116.80527483,
"energy_per_atom": -3.6501648384375,
"energy_above_hull": null,
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"energy_uncorrected": -116.80527483,
"band_gap": 0.4640999999999999,
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"total_magnetization": 1.9917417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.562000Z",
"spacegroup": 1
},
{
"id": "mp-1026660",
"created_at": "2022-09-04T14:39:28.195489Z",
"structure_string": "Na1 Mg14 Bi1\n1.0\n6.470618 0.055838 0.000000\n-3.186952 5.519962 0.000000\n0.000000 0.000000 10.549014\nNa Mg Bi\n1 14 1\ndirect\n0.166172 0.333085 0.125000 Na\n0.166681 0.333340 0.625000 Mg\n0.165867 0.832933 0.625000 Mg\n0.667492 0.331739 0.125000 Mg\n0.666550 0.334022 0.625000 Mg\n0.667492 0.835752 0.125000 Mg\n0.666550 0.832527 0.625000 Mg\n0.337136 0.169771 0.382294 Mg\n0.337136 0.169771 0.867706 Mg\n0.337136 0.667367 0.382294 Mg\n0.337136 0.667367 0.867706 Mg\n0.829611 0.164806 0.380288 Mg\n0.829611 0.164806 0.869712 Mg\n0.827509 0.663755 0.377887 Mg\n0.827509 0.663755 0.872113 Mg\n0.170408 0.835203 0.125000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg-Na",
"density": 2.509431459814428,
"density_atomic": 0.042254005349709044,
"volume": 378.66232721793733,
"volume_molar": 14.252236468847485,
"formula_full": "Na1 Mg14 Bi1",
"formula_reduced": "NaMg14Bi",
"formula_anonymous": "ABC14",
"energy": -27.79148428,
"energy_per_atom": -1.7369677675,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 3.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.272000Z",
"spacegroup": 38
},
{
"id": "mp-1100573",
"created_at": "2022-09-04T14:39:28.193674Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.923620 0.000000 0.000000\n0.000000 5.108612 0.000000\n0.000000 1.591716 19.335916\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.865512 0.865977 Li\n0.500000 0.626817 0.635138 Li\n0.500000 0.380295 0.371887 Li\n0.500000 0.127332 0.127181 Li\n0.000000 0.372934 0.866058 Li\n0.000000 0.133265 0.633231 Li\n0.000000 0.869889 0.371157 Li\n0.000000 0.621378 0.129409 Li\n0.000000 0.750481 0.749627 Li\n0.000000 0.998230 0.998670 Mn\n0.500000 0.001147 0.501565 Mn\n0.000000 0.501738 0.501292 Co\n0.000000 0.249239 0.250380 Co\n0.500000 0.498845 0.998282 Co\n0.500000 0.249740 0.749891 Co\n0.500000 0.750312 0.250122 Co\n0.500000 0.154470 0.942937 O\n0.500000 0.981311 0.694667 O\n0.500000 0.671858 0.442957 O\n0.500000 0.432872 0.190573 O\n0.000000 0.697397 0.943002 O\n0.000000 0.424794 0.694453 O\n0.000000 0.172927 0.445747 O\n0.000000 0.940981 0.191782 O\n0.500000 0.519389 0.805405 O\n0.500000 0.334319 0.558348 O\n0.500000 0.068221 0.309667 O\n0.500000 0.839350 0.055670 O\n0.000000 0.076678 0.805222 O\n0.000000 0.828815 0.557473 O\n0.000000 0.558229 0.308788 O\n0.000000 0.301236 0.053442 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.157188150224812,
"density_atomic": 0.11080551695472744,
"volume": 288.7942846119698,
"volume_molar": 5.434874476927451,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.21505274,
"energy_per_atom": -6.475470398125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:39.525000Z",
"spacegroup": 6
},
{
"id": "mp-36088",
"created_at": "2022-09-04T14:39:28.192806Z",
"structure_string": "La5 Sm1 S8\n1.0\n-4.349887 4.349887 4.351915\n4.349887 -4.349887 4.351915\n4.349887 4.349887 -4.351915\nLa Sm S\n5 1 8\ndirect\n0.502270 0.126023 0.877567 La\n0.750000 0.250000 0.500000 La\n0.248456 0.624703 0.122433 La\n0.375297 0.497730 0.623753 La\n0.873977 0.751544 0.376247 La\n0.000000 0.000000 0.000000 Sm\n0.627697 0.876236 0.098046 S\n0.629247 0.877442 0.605177 S\n0.975931 0.370753 0.248196 S\n0.272265 0.024069 0.394823 S\n0.470349 0.372303 0.248539 S\n0.123764 0.221810 0.751461 S\n0.778190 0.529651 0.901954 S\n0.122558 0.727735 0.751804 S\n",
"nsites": 14,
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"elements": [
"La",
"Sm",
"S"
],
"chemical_system": "La-S-Sm",
"density": 5.55265540097045,
"density_atomic": 0.04250418466806462,
"volume": 329.37933310173236,
"volume_molar": 14.16834790981114,
"formula_full": "La5 Sm1 S8",
"formula_reduced": "La5SmS8",
"formula_anonymous": "AB5C8",
"energy": -96.38852303,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.291000Z",
"spacegroup": 82
},
{
"id": "mp-3223",
"created_at": "2022-09-04T14:39:28.187142Z",
"structure_string": "Th1 B2 Ru3\n1.0\n2.779148 -4.813626 0.000000\n2.779148 4.813626 0.000000\n0.000000 0.000000 3.077152\nTh B Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 6,
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"elements": [
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"B",
"Ru"
],
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"density": 11.231557938656753,
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"volume": 82.33091924560527,
"volume_molar": 8.263473076620468,
"formula_full": "Th1 B2 Ru3",
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"formula_anonymous": "AB2C3",
"energy": -51.6799836,
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"total_magnetization": 6.56e-05,
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"updated_at": "2021-11-28T01:34:41.813000Z",
"spacegroup": 191
},
{
"id": "mp-1176364",
"created_at": "2022-09-04T14:39:28.185677Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.641840 0.000000 0.000000\n-0.080373 8.773772 0.000000\n-0.000491 -0.332452 10.192341\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.247410 0.917231 0.879040 Na\n0.247119 0.915594 0.381048 Na\n0.999122 0.740170 0.121087 Na\n0.500629 0.740686 0.122182 Na\n0.502001 0.254183 0.875757 Na\n0.502288 0.259483 0.376310 Na\n0.022609 0.726171 0.618683 Li\n0.476033 0.725394 0.619758 Li\n0.981201 0.271893 0.882852 Li\n0.983057 0.274101 0.382580 Li\n0.766570 0.090616 0.624637 Li\n0.765140 0.093865 0.126648 Li\n0.749169 0.643012 0.881107 Fe\n0.749913 0.651156 0.397623 Fe\n0.244077 0.348198 0.611948 Fe\n0.244242 0.351873 0.107412 Fe\n0.244417 0.586953 0.847243 P\n0.244046 0.582591 0.359500 P\n0.753836 0.408718 0.649360 P\n0.752257 0.408181 0.145432 P\n0.758540 0.953647 0.861607 C\n0.759882 0.955201 0.364001 C\n0.246836 0.047883 0.634858 C\n0.246025 0.059829 0.137609 C\n0.250382 0.899717 0.639451 O\n0.252272 0.913369 0.147485 O\n0.752221 0.919570 0.985073 O\n0.753652 0.914874 0.485538 O\n0.746061 0.845198 0.771000 O\n0.749174 0.849902 0.270125 O\n0.063013 0.686369 0.889983 O\n0.434639 0.675909 0.894654 O\n0.062980 0.683672 0.405653 O\n0.435792 0.671423 0.410378 O\n0.248828 0.572218 0.692620 O\n0.752540 0.574129 0.597239 O\n0.248921 0.568146 0.206813 O\n0.747198 0.564177 0.079137 O\n0.232625 0.424837 0.903560 O\n0.777426 0.422258 0.801967 O\n0.229842 0.420968 0.414481 O\n0.774546 0.433232 0.297261 O\n0.559480 0.316806 0.614669 O\n0.926809 0.309302 0.590397 O\n0.559426 0.311033 0.115126 O\n0.928508 0.307153 0.091625 O\n0.238415 0.133454 0.741275 O\n0.234852 0.148902 0.241795 O\n0.251045 0.115172 0.522885 O\n0.250559 0.120373 0.022657 O\n0.776496 0.094100 0.826166 O\n0.775876 0.097104 0.332704 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
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"density": 2.859746191339641,
"density_atomic": 0.08754969645365361,
"volume": 593.948375680861,
"volume_molar": 6.878539851006742,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -369.96910792,
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"updated_at": "2021-11-28T01:34:37.186000Z",
"spacegroup": 1
},
{
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