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{
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{
"id": "mp-1247625",
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"structure_string": "Sr3 Ca5 Mn8 O23\n1.0\n7.733380 0.006362 0.000000\n0.006320 7.650373 0.000000\n0.000000 0.000000 7.665925\nSr Ca Mn O\n3 5 8 23\ndirect\n0.261982 0.253700 0.250000 Sr\n0.249474 0.254594 0.750000 Sr\n0.744621 0.255302 0.250000 Sr\n0.263692 0.735599 0.250000 Ca\n0.255363 0.742880 0.750000 Ca\n0.741868 0.275697 0.750000 Ca\n0.751337 0.744276 0.250000 Ca\n0.729738 0.741796 0.750000 Ca\n0.995395 0.992356 0.984281 Mn\n0.995395 0.992356 0.515719 Mn\n0.999924 0.505892 0.001312 Mn\n0.999924 0.505892 0.498688 Mn\n0.503968 0.999045 0.000485 Mn\n0.503968 0.999045 0.499515 Mn\n0.501513 0.505552 0.998502 Mn\n0.501513 0.505552 0.501498 Mn\n0.978498 0.930444 0.750000 O\n0.988440 0.457908 0.250000 O\n0.019344 0.546408 0.750000 O\n0.476259 0.959590 0.250000 O\n0.540838 0.035576 0.750000 O\n0.517610 0.540798 0.250000 O\n0.490902 0.470628 0.750000 O\n0.245859 0.012615 0.992323 O\n0.245859 0.012615 0.507677 O\n0.251241 0.499379 0.016032 O\n0.251241 0.499379 0.483968 O\n0.754709 0.981883 0.044682 O\n0.754709 0.981883 0.455318 O\n0.751445 0.522319 0.978284 O\n0.751445 0.522319 0.521716 O\n0.979450 0.246495 0.966632 O\n0.979450 0.246495 0.533368 O\n0.013005 0.755620 0.064185 O\n0.013005 0.755620 0.435815 O\n0.511237 0.252490 0.028641 O\n0.511237 0.252490 0.471359 O\n0.487271 0.753757 0.953544 O\n0.487271 0.753757 0.546456 O\n",
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},
{
"id": "mp-1225123",
"created_at": "2022-09-04T14:41:11.626779Z",
"structure_string": "Fe6 Bi1 P6 O26\n1.0\n6.411839 0.000000 0.000000\n0.000000 7.663831 0.000000\n0.000000 1.804655 10.191090\nFe Bi P O\n6 1 6 26\ndirect\n0.000000 0.217198 0.433129 Fe\n0.500000 0.788345 0.558945 Fe\n0.745498 0.005252 0.007302 Fe\n0.254502 0.005252 0.007302 Fe\n0.000000 0.643552 0.204377 Fe\n0.500000 0.353437 0.803369 Fe\n0.000000 0.649430 0.813982 Bi\n0.000000 0.312634 0.111635 P\n0.500000 0.680973 0.884420 P\n0.000000 0.783758 0.488082 P\n0.500000 0.216902 0.512332 P\n0.000000 0.259249 0.760782 P\n0.500000 0.734740 0.237490 P\n0.802616 0.209944 0.088308 O\n0.299981 0.788515 0.905424 O\n0.700019 0.788515 0.905424 O\n0.197384 0.209944 0.088308 O\n0.000000 0.650840 0.394030 O\n0.500000 0.345527 0.611828 O\n0.000000 0.362095 0.251883 O\n0.500000 0.645676 0.739578 O\n0.000000 0.085920 0.865405 O\n0.500000 0.911703 0.131542 O\n0.000000 0.213905 0.624441 O\n0.500000 0.784280 0.375245 O\n0.000000 0.872889 0.091774 O\n0.500000 0.119102 0.904299 O\n0.000000 0.506936 0.029610 O\n0.500000 0.490825 0.958745 O\n0.184979 0.382309 0.786535 O\n0.693657 0.629152 0.211492 O\n0.306343 0.629152 0.211492 O\n0.815021 0.382309 0.786535 O\n0.000000 0.974840 0.410769 O\n0.500000 0.024149 0.589187 O\n0.810770 0.749955 0.585586 O\n0.304361 0.249971 0.425058 O\n0.695639 0.249971 0.425058 O\n0.189230 0.749955 0.585586 O\n",
"nsites": 39,
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"elements": [
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"P",
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],
"chemical_system": "Bi-Fe-O-P",
"density": 3.799601721900419,
"density_atomic": 0.07787811695753385,
"volume": 500.7825243292195,
"volume_molar": 7.732776542714575,
"formula_full": "Fe6 Bi1 P6 O26",
"formula_reduced": "Fe6Bi(P3O13)2",
"formula_anonymous": "AB6C6D26",
"energy": -302.60841751000004,
"energy_per_atom": -7.759190192564104,
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"updated_at": "2021-11-28T01:35:15.035000Z",
"spacegroup": 6
},
{
"id": "mp-1175124",
"created_at": "2022-09-04T14:41:12.037896Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.879248 0.000000 0.000000\n0.000000 5.202554 0.000000\n0.000000 0.207194 14.522648\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.821544 0.822574 Li\n0.500000 0.511961 0.505624 Li\n0.500000 0.171540 0.172342 Li\n0.000000 0.318846 0.819949 Li\n0.000000 0.005492 0.505041 Li\n0.000000 0.672253 0.173092 Li\n0.500000 0.164353 0.665512 Li\n0.000000 0.997594 0.996840 Mn\n0.500000 0.496975 0.998622 Mn\n0.000000 0.666040 0.666094 Co\n0.000000 0.336007 0.337197 Co\n0.500000 0.836589 0.336132 Co\n0.500000 0.137645 0.918750 O\n0.500000 0.815389 0.594244 O\n0.500000 0.501753 0.257382 O\n0.000000 0.638603 0.922048 O\n0.000000 0.382642 0.594742 O\n0.000000 0.002387 0.257267 O\n0.500000 0.515978 0.739183 O\n0.500000 0.167359 0.415114 O\n0.500000 0.860510 0.075413 O\n0.000000 0.953217 0.738779 O\n0.000000 0.671092 0.412225 O\n0.000000 0.354229 0.075834 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.024655520453404,
"density_atomic": 0.11032393917073587,
"volume": 217.54118082076383,
"volume_molar": 5.458598383330218,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.30247777,
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"updated_at": "2021-11-28T01:35:17.532000Z",
"spacegroup": 6
},
{
"id": "mp-1235964",
"created_at": "2022-09-04T14:41:13.483035Z",
"structure_string": "Ba2 Li1 Tm1 Cu3 O7\n1.0\n3.861696 -0.060155 0.000000\n-0.058878 4.114321 0.000000\n0.000000 0.000000 11.779660\nBa Li Tm Cu O\n2 1 1 3 7\ndirect\n0.511344 0.483721 0.176584 Ba\n0.511344 0.483721 0.823416 Ba\n0.848251 0.171393 0.500000 Li\n0.433394 0.595836 0.500000 Tm\n0.009272 0.983447 0.666557 Cu\n0.009272 0.983447 0.333443 Cu\n0.008727 0.987178 0.000000 Cu\n0.506238 0.010456 0.381346 O\n0.008632 0.987076 0.840527 O\n0.506238 0.010456 0.618654 O\n0.984471 0.497609 0.381955 O\n0.984471 0.497609 0.618045 O\n0.008632 0.987076 0.159473 O\n0.008999 0.487643 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Cu-Li-O-Tm",
"density": 6.683837664691075,
"density_atomic": 0.0748196804656364,
"volume": 187.11654357345188,
"volume_molar": 8.048872599457148,
"formula_full": "Ba2 Li1 Tm1 Cu3 O7",
"formula_reduced": "Ba2LiTmCu3O7",
"formula_anonymous": "ABC2D3E7",
"energy": -85.76486724,
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"updated_at": "2021-11-28T01:35:17.075000Z",
"spacegroup": 6
},
{
"id": "mp-1226777",
"created_at": "2022-09-04T14:41:13.011322Z",
"structure_string": "Cd1 Ag2 Sn1 Se4\n1.0\n4.368626 0.000000 0.000000\n0.000000 7.135387 0.000000\n0.000000 0.004333 7.536473\nCd Ag Sn Se\n1 2 1 4\ndirect\n0.000000 0.116347 0.829255 Cd\n0.500000 0.118090 0.338827 Ag\n0.500000 0.641083 0.674075 Ag\n0.000000 0.635209 0.153655 Sn\n0.500000 0.501157 0.328737 Se\n0.000000 0.503377 0.835929 Se\n0.500000 0.009452 0.667559 Se\n0.000000 0.995685 0.171961 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.3910184335305695,
"density_atomic": 0.03405331850633833,
"volume": 234.925709179003,
"volume_molar": 17.684446110234752,
"formula_full": "Cd1 Ag2 Sn1 Se4",
"formula_reduced": "CdAg2SnSe4",
"formula_anonymous": "ABC2D4",
"energy": -28.84080246,
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"updated_at": "2021-11-28T01:35:10.900000Z",
"spacegroup": 6
},
{
"id": "mp-1178079",
"created_at": "2022-09-04T14:41:13.582401Z",
"structure_string": "Li12 Mn1 Cr3 P4 C4 O28\n1.0\n6.499491 0.000000 0.000000\n0.000000 8.681720 0.000000\n0.000000 0.805525 9.967540\nLi Mn Cr P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.897740 0.611032 Li\n0.000000 0.897358 0.117958 Li\n0.223941 0.728418 0.869960 Li\n0.776059 0.728418 0.869960 Li\n0.226414 0.728635 0.372634 Li\n0.773586 0.728635 0.372634 Li\n0.724542 0.272873 0.628137 Li\n0.275458 0.272873 0.628137 Li\n0.722509 0.270241 0.128470 Li\n0.277491 0.270241 0.128470 Li\n0.500000 0.107389 0.885492 Li\n0.500000 0.109174 0.386680 Li\n0.000000 0.340816 0.389465 Mn\n0.500000 0.665304 0.603411 Cr\n0.500000 0.664919 0.103378 Cr\n0.000000 0.333205 0.896547 Cr\n0.000000 0.588009 0.640011 P\n0.000000 0.587855 0.138039 P\n0.500000 0.411308 0.862032 P\n0.500000 0.410442 0.363248 P\n0.500000 0.966755 0.647693 C\n0.500000 0.966270 0.147770 C\n0.000000 0.032177 0.851093 C\n0.000000 0.034698 0.349664 C\n0.500000 0.944448 0.522252 O\n0.000000 0.893437 0.809900 O\n0.500000 0.944193 0.022471 O\n0.500000 0.846110 0.736095 O\n0.000000 0.891551 0.317710 O\n0.500000 0.845546 0.236175 O\n0.186268 0.686517 0.582734 O\n0.813732 0.686517 0.582734 O\n0.186266 0.686745 0.083406 O\n0.813734 0.686745 0.083406 O\n0.500000 0.577112 0.908593 O\n0.000000 0.581677 0.795614 O\n0.500000 0.577078 0.408478 O\n0.000000 0.576250 0.294548 O\n0.500000 0.419039 0.706733 O\n0.000000 0.421736 0.595386 O\n0.500000 0.418094 0.207520 O\n0.000000 0.421816 0.092503 O\n0.313715 0.312723 0.918656 O\n0.686285 0.312723 0.918656 O\n0.685305 0.312110 0.419964 O\n0.314695 0.312110 0.419964 O\n0.000000 0.152523 0.762467 O\n0.500000 0.105363 0.688872 O\n0.000000 0.147316 0.254669 O\n0.000000 0.054803 0.976158 O\n0.500000 0.104864 0.189190 O\n0.000000 0.067100 0.473228 O\n",
"nsites": 52,
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"volume": 562.4359973829933,
"volume_molar": 6.513593739868033,
"formula_full": "Li12 Mn1 Cr3 P4 C4 O28",
"formula_reduced": "Li12MnCr3P4(CO7)4",
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"updated_at": "2021-11-28T01:35:16.673000Z",
"spacegroup": 6
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{
"id": "mp-759074",
"created_at": "2022-09-04T14:41:13.657403Z",
"structure_string": "Li6 Fe3 Co5 O16\n1.0\n5.242395 0.000000 -0.014414\n0.000000 2.908542 0.000000\n1.493859 0.000000 18.940319\nLi Fe Co O\n6 3 5 16\ndirect\n0.016627 0.000000 0.009219 Li\n0.233935 0.000000 0.239246 Li\n0.374013 0.500000 0.376646 Li\n0.518780 0.000000 0.511484 Li\n0.733155 0.000000 0.737820 Li\n0.872090 0.500000 0.874708 Li\n0.616476 0.000000 0.122090 Fe\n0.744295 0.500000 0.250901 Fe\n0.881136 0.000000 0.379581 Fe\n0.009172 0.500000 0.503781 Co\n0.122814 0.000000 0.625498 Co\n0.247113 0.500000 0.751642 Co\n0.372580 0.000000 0.874047 Co\n0.507218 0.500000 0.995465 Co\n0.045089 0.500000 0.317129 O\n0.167766 0.000000 0.446250 O\n0.072737 0.000000 0.810442 O\n0.359202 0.000000 0.048438 O\n0.269033 0.500000 0.569031 O\n0.219877 0.500000 0.935182 O\n0.457659 0.500000 0.184472 O\n0.381757 0.000000 0.689139 O\n0.580832 0.000000 0.315543 O\n0.543520 0.500000 0.809641 O\n0.775926 0.500000 0.057048 O\n0.719596 0.500000 0.443925 O\n0.663047 0.000000 0.937883 O\n0.898443 0.000000 0.192019 O\n0.873499 0.000000 0.560666 O\n0.972093 0.500000 0.681091 O\n",
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"elements": [
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"Fe",
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],
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"density": 4.368005831185251,
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"volume": 288.8594233190213,
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"formula_full": "Li6 Fe3 Co5 O16",
"formula_reduced": "Li6Fe3Co5O16",
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"energy": -201.21312473,
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{
"id": "mp-557492",
"created_at": "2022-09-04T14:42:11.969438Z",
"structure_string": "Li1 La5 Ti8 O24\n1.0\n7.794764 0.000000 0.000000\n0.000000 7.825011 0.000000\n0.000000 0.033261 7.876361\nLi La Ti O\n1 5 8 24\ndirect\n0.000000 0.755321 0.244151 Li\n0.500000 0.028328 0.756964 La\n0.500000 0.499092 0.253656 La\n0.500000 0.004486 0.257778 La\n0.000000 0.504767 0.741867 La\n0.000000 0.005438 0.754709 La\n0.748570 0.751759 0.998456 Ti\n0.244268 0.260115 0.497872 Ti\n0.755732 0.260115 0.497872 Ti\n0.245602 0.261190 0.008153 Ti\n0.754398 0.261190 0.008153 Ti\n0.250771 0.751003 0.501396 Ti\n0.749229 0.751003 0.501396 Ti\n0.251430 0.751759 0.998456 Ti\n0.225685 0.739623 0.742003 O\n0.000000 0.272495 0.962117 O\n0.500000 0.265306 0.478926 O\n0.230816 0.995648 0.969993 O\n0.500000 0.786983 0.989942 O\n0.280443 0.496380 0.006540 O\n0.254664 0.243155 0.741898 O\n0.738323 0.757529 0.241133 O\n0.000000 0.723042 0.993614 O\n0.733299 0.235698 0.243852 O\n0.745336 0.243155 0.741898 O\n0.777914 0.495995 0.488705 O\n0.266701 0.235698 0.243852 O\n0.222086 0.495995 0.488705 O\n0.000000 0.775481 0.490538 O\n0.500000 0.718679 0.477675 O\n0.707725 0.992459 0.510371 O\n0.774315 0.739623 0.742003 O\n0.000000 0.218711 0.521554 O\n0.292275 0.992459 0.510371 O\n0.719557 0.496380 0.006540 O\n0.500000 0.209574 0.002635 O\n0.261677 0.757529 0.241133 O\n0.769184 0.995648 0.969993 O\n",
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],
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"formula_full": "Li1 La5 Ti8 O24",
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{
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