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{
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{
"id": "mp-1103837",
"created_at": "2022-09-04T14:43:08.992537Z",
"structure_string": "Ho1 Zn12\n1.0\n-4.380085 4.380085 2.705549\n4.380085 -4.380085 2.705549\n4.380085 4.380085 -2.705549\nHo Zn\n1 12\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.351698 0.351698 Zn\n0.000000 0.648302 0.648302 Zn\n0.648302 0.000000 0.648302 Zn\n0.351698 0.000000 0.351698 Zn\n0.500000 0.281558 0.781558 Zn\n0.500000 0.718442 0.218442 Zn\n0.718442 0.500000 0.218442 Zn\n0.281558 0.500000 0.781558 Zn\n",
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"spacegroup": 139
},
{
"id": "mp-6753",
"created_at": "2022-09-04T14:43:09.024941Z",
"structure_string": "Ca20 Si8 C8 O52\n1.0\n10.377519 0.000000 0.000000\n0.000000 7.628694 0.000000\n0.000000 4.024309 14.780116\nCa Si C O\n20 8 8 52\ndirect\n0.089215 0.955234 0.626270 Ca\n0.420343 0.440581 0.139375 Ca\n0.079657 0.440581 0.639375 Ca\n0.579657 0.559419 0.860625 Ca\n0.910785 0.044766 0.373730 Ca\n0.410785 0.955234 0.126270 Ca\n0.920343 0.559419 0.360625 Ca\n0.589215 0.044766 0.873730 Ca\n0.290350 0.608155 0.319388 Ca\n0.790350 0.391845 0.180612 Ca\n0.709650 0.391845 0.680612 Ca\n0.209650 0.608155 0.819388 Ca\n0.288165 0.090041 0.323820 Ca\n0.788165 0.909959 0.176180 Ca\n0.711835 0.909959 0.676180 Ca\n0.211835 0.090041 0.823820 Ca\n0.505401 0.749409 0.496374 Ca\n0.005401 0.250591 0.003626 Ca\n0.494599 0.250591 0.503626 Ca\n0.994599 0.749409 0.996374 Ca\n0.584050 0.569442 0.296593 Si\n0.084050 0.430558 0.203407 Si\n0.415950 0.430558 0.703407 Si\n0.915950 0.569442 0.796593 Si\n0.578860 0.137606 0.298665 Si\n0.078860 0.862394 0.201335 Si\n0.421140 0.862394 0.701335 Si\n0.921140 0.137606 0.798665 Si\n0.810677 0.659827 0.530945 C\n0.194790 0.819990 0.476254 C\n0.694790 0.180010 0.023746 C\n0.805210 0.180010 0.523746 C\n0.305210 0.819990 0.976254 C\n0.189323 0.340173 0.469055 C\n0.689323 0.659827 0.030945 C\n0.310677 0.340173 0.969055 C\n0.583735 0.365354 0.274415 O\n0.467770 0.115023 0.226452 O\n0.032230 0.115023 0.726452 O\n0.532230 0.884977 0.773548 O\n0.529631 0.552232 0.398410 O\n0.029631 0.447768 0.101590 O\n0.470369 0.447768 0.601590 O\n0.970369 0.552232 0.898410 O\n0.524365 0.055322 0.400981 O\n0.024365 0.944678 0.099019 O\n0.475635 0.944678 0.599019 O\n0.975635 0.055322 0.900981 O\n0.733340 0.632662 0.271875 O\n0.826659 0.275904 0.442788 O\n0.266660 0.367338 0.728125 O\n0.766660 0.632662 0.771875 O\n0.724915 0.086416 0.274335 O\n0.224915 0.913584 0.225665 O\n0.275085 0.913584 0.725665 O\n0.775085 0.086416 0.774335 O\n0.526165 0.323366 0.775555 O\n0.967770 0.884977 0.273548 O\n0.026165 0.676634 0.724445 O\n0.473835 0.676634 0.224445 O\n0.973835 0.323366 0.275555 O\n0.916265 0.365354 0.774415 O\n0.416265 0.634646 0.725585 O\n0.083735 0.634646 0.225585 O\n0.207757 0.298635 0.928676 O\n0.707757 0.701365 0.571324 O\n0.792243 0.701365 0.071324 O\n0.292243 0.298635 0.428676 O\n0.205748 0.786011 0.929908 O\n0.705748 0.213989 0.570092 O\n0.794252 0.213989 0.070092 O\n0.294252 0.786011 0.429908 O\n0.378216 0.478843 0.926137 O\n0.878216 0.521157 0.573863 O\n0.621784 0.521157 0.073863 O\n0.121784 0.478843 0.426137 O\n0.376279 0.960442 0.939702 O\n0.876279 0.039558 0.560298 O\n0.623721 0.039558 0.060298 O\n0.123721 0.960442 0.439702 O\n0.660001 0.749129 0.950141 O\n0.160001 0.250871 0.549859 O\n0.339999 0.250871 0.049859 O\n0.839999 0.749129 0.450141 O\n0.673341 0.275904 0.942788 O\n0.173341 0.724096 0.557212 O\n0.326659 0.724096 0.057212 O\n0.233340 0.367338 0.228125 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"Si",
"C",
"O"
],
"chemical_system": "C-Ca-O-Si",
"density": 2.7734376009037187,
"density_atomic": 0.07520749048452309,
"volume": 1170.096215590513,
"volume_molar": 8.007368310260654,
"formula_full": "Ca20 Si8 C8 O52",
"formula_reduced": "Ca5Si2C2O13",
"formula_anonymous": "A2B2C5D13",
"energy": -688.0103215600001,
"energy_per_atom": -7.8182991086363645,
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"updated_at": "2021-11-28T01:36:02.284000Z",
"spacegroup": 14
},
{
"id": "mp-1215759",
"created_at": "2022-09-04T14:43:09.029357Z",
"structure_string": "Zr2 Cu3 Sb3\n1.0\n4.269660 0.000000 0.000000\n0.000000 4.269660 0.000000\n0.000000 0.000000 8.578751\nZr Cu Sb\n2 3 3\ndirect\n0.500000 0.500000 0.740648 Zr\n0.000000 0.000000 0.270392 Zr\n0.500000 0.000000 0.479904 Cu\n0.000000 0.500000 0.479904 Cu\n0.500000 0.500000 0.331707 Cu\n0.500000 0.000000 0.017827 Sb\n0.000000 0.500000 0.017827 Sb\n0.000000 0.000000 0.661791 Sb\n",
"nsites": 8,
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"elements": [
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"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Zr",
"density": 7.839893074633494,
"density_atomic": 0.05115396933781661,
"volume": 156.39060083820002,
"volume_molar": 11.77257764735768,
"formula_full": "Zr2 Cu3 Sb3",
"formula_reduced": "Zr2(CuSb)3",
"formula_anonymous": "A2B3C3",
"energy": -44.0470823,
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"updated_at": "2021-11-28T01:36:03.707000Z",
"spacegroup": 99
},
{
"id": "mp-1219648",
"created_at": "2022-09-04T14:43:09.037654Z",
"structure_string": "Re8 Pb8 O27\n1.0\n7.481197 0.000000 0.000000\n0.000000 7.481197 0.000000\n0.000000 0.000000 10.652852\nRe Pb O\n8 8 27\ndirect\n0.748841 0.500000 0.875079 Re\n0.248800 0.000000 0.372866 Re\n0.751200 0.000000 0.372866 Re\n0.251159 0.500000 0.875079 Re\n0.500000 0.251159 0.124921 Re\n0.000000 0.751200 0.627134 Re\n0.500000 0.748841 0.124921 Re\n0.000000 0.248800 0.627134 Re\n0.252790 0.000000 0.875820 Pb\n0.748965 0.500000 0.384447 Pb\n0.251035 0.500000 0.384447 Pb\n0.747210 0.000000 0.875820 Pb\n0.000000 0.747210 0.124180 Pb\n0.500000 0.251035 0.615553 Pb\n0.500000 0.748965 0.615553 Pb\n0.000000 0.252790 0.124180 Pb\n0.500000 0.500000 0.812344 O\n0.000000 0.000000 0.311730 O\n0.500000 0.500000 0.187656 O\n0.000000 0.000000 0.688270 O\n0.688510 0.311490 0.000000 O\n0.190595 0.809405 0.500000 O\n0.311490 0.688510 0.000000 O\n0.809405 0.190595 0.500000 O\n0.311490 0.311490 0.000000 O\n0.809405 0.809405 0.500000 O\n0.688510 0.688510 0.000000 O\n0.190595 0.190595 0.500000 O\n0.500000 0.000000 0.443159 O\n0.000000 0.500000 0.937828 O\n0.500000 0.000000 0.062172 O\n0.000000 0.500000 0.556841 O\n0.311963 0.189698 0.251192 O\n0.810302 0.688037 0.748808 O\n0.688037 0.810302 0.251192 O\n0.189698 0.311963 0.748808 O\n0.688037 0.189698 0.251192 O\n0.189698 0.688037 0.748808 O\n0.311963 0.810302 0.251192 O\n0.810302 0.311963 0.748808 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.719018 O\n0.000000 0.500000 0.280982 O\n",
"nsites": 43,
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"elements": [
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"Pb",
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],
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"density": 9.968546016388505,
"density_atomic": 0.07212077419542856,
"volume": 596.2221077034084,
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"formula_full": "Re8 Pb8 O27",
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"formula_anonymous": "A8B8C27",
"energy": -338.68188407,
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"updated_at": "2021-11-28T01:36:06.678000Z",
"spacegroup": 115
},
{
"id": "mp-760844",
"created_at": "2022-09-04T14:43:08.979685Z",
"structure_string": "Li16 Mn8 V12 O48\n1.0\n9.271846 0.000000 0.000000\n0.000000 9.060585 0.000000\n0.000000 8.774069 12.554197\nLi Mn V O\n16 8 12 48\ndirect\n0.919380 0.630584 0.801104 Li\n0.484123 0.283518 0.148956 Li\n0.328142 0.854087 0.536342 Li\n0.224829 0.999641 0.310999 Li\n0.724829 0.000359 0.189001 Li\n0.828142 0.145913 0.963658 Li\n0.419380 0.369416 0.698896 Li\n0.984123 0.716482 0.351044 Li\n0.015877 0.283518 0.648956 Li\n0.580620 0.630584 0.301104 Li\n0.171858 0.854087 0.036342 Li\n0.275171 0.999641 0.810999 Li\n0.775171 0.000359 0.689001 Li\n0.671858 0.145913 0.463658 Li\n0.515877 0.716482 0.851044 Li\n0.080620 0.369416 0.198896 Li\n0.976047 0.635857 0.610443 Mn\n0.476047 0.364143 0.889557 Mn\n0.523953 0.635857 0.110443 Mn\n0.023953 0.364143 0.389557 Mn\n0.036653 0.132886 0.117024 Mn\n0.536653 0.867114 0.382976 Mn\n0.463347 0.132886 0.617024 Mn\n0.963347 0.867114 0.882976 Mn\n0.748196 0.440125 0.009473 V\n0.625791 0.726858 0.657095 V\n0.888699 0.026139 0.361591 V\n0.125791 0.273142 0.842905 V\n0.388699 0.973861 0.138409 V\n0.248196 0.559875 0.490527 V\n0.751804 0.440125 0.509473 V\n0.611301 0.026139 0.861591 V\n0.874209 0.726858 0.157095 V\n0.111301 0.973861 0.638409 V\n0.374209 0.273142 0.342905 V\n0.251804 0.559875 0.990527 V\n0.338948 0.561281 0.891491 O\n0.132190 0.847587 0.587704 O\n0.123385 0.393623 0.058960 O\n0.410092 0.137651 0.298252 O\n0.627671 0.489994 0.905709 O\n0.815834 0.709999 0.658633 O\n0.566474 0.848188 0.527490 O\n0.021160 0.120821 0.261572 O\n0.725541 0.021936 0.308001 O\n0.817690 0.223484 0.061097 O\n0.523726 0.526431 0.729503 O\n0.944803 0.799277 0.452737 O\n0.023726 0.473569 0.770497 O\n0.444803 0.200723 0.047263 O\n0.317690 0.776516 0.438903 O\n0.225541 0.978064 0.191999 O\n0.066474 0.151812 0.972510 O\n0.521160 0.879179 0.238428 O\n0.315834 0.290001 0.841367 O\n0.127671 0.510006 0.594291 O\n0.632190 0.152413 0.912296 O\n0.838948 0.438719 0.608509 O\n0.910092 0.862349 0.201748 O\n0.623385 0.606377 0.441040 O\n0.376615 0.393623 0.558960 O\n0.089908 0.137651 0.798252 O\n0.161052 0.561281 0.391491 O\n0.367810 0.847587 0.087704 O\n0.872329 0.489994 0.405709 O\n0.684166 0.709999 0.158633 O\n0.478840 0.120821 0.761572 O\n0.933526 0.848188 0.027490 O\n0.774459 0.021936 0.808001 O\n0.682310 0.223484 0.561097 O\n0.555197 0.799277 0.952737 O\n0.976274 0.526431 0.229503 O\n0.055197 0.200723 0.547263 O\n0.476274 0.473569 0.270497 O\n0.182310 0.776516 0.938903 O\n0.274459 0.978064 0.691999 O\n0.978840 0.879179 0.738428 O\n0.433526 0.151812 0.472510 O\n0.184166 0.290001 0.341367 O\n0.372329 0.510006 0.094291 O\n0.589908 0.862349 0.701748 O\n0.876615 0.606377 0.941040 O\n0.867810 0.152413 0.412296 O\n0.661052 0.438719 0.108509 O\n",
"nsites": 84,
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"elements": [
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"Mn",
"V",
"O"
],
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"density": 3.038481972179258,
"density_atomic": 0.07964672049684976,
"volume": 1054.6573603532418,
"volume_molar": 7.561065568591983,
"formula_full": "Li16 Mn8 V12 O48",
"formula_reduced": "Li4Mn2V3O12",
"formula_anonymous": "A2B3C4D12",
"energy": -647.50940066,
"energy_per_atom": -7.7084452459523805,
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"spacegroup": 14
},
{
"id": "mp-1213571",
"created_at": "2022-09-04T14:43:08.983357Z",
"structure_string": "Cs4 Np4 Mo4 O24\n1.0\n8.753325 0.000000 0.000000\n0.000000 7.799237 0.000000\n0.000000 2.274091 10.388651\nCs Np Mo O\n4 4 4 24\ndirect\n0.757460 0.458623 0.353445 Cs\n0.242540 0.541377 0.646555 Cs\n0.257460 0.541377 0.146555 Cs\n0.742540 0.458623 0.853445 Cs\n0.477654 0.987553 0.324793 Np\n0.522346 0.012447 0.675207 Np\n0.977654 0.012447 0.175207 Np\n0.022346 0.987553 0.824793 Np\n0.647599 0.888997 0.053751 Mo\n0.352401 0.111003 0.946249 Mo\n0.147599 0.111003 0.446249 Mo\n0.852401 0.888997 0.553751 Mo\n0.436422 0.958587 0.108291 O\n0.563578 0.041413 0.891709 O\n0.936422 0.041413 0.391709 O\n0.063578 0.958587 0.608291 O\n0.937488 0.247332 0.128097 O\n0.062512 0.752668 0.871903 O\n0.437488 0.752668 0.371903 O\n0.562512 0.247332 0.628097 O\n0.509325 0.223281 0.273352 O\n0.490675 0.776719 0.726648 O\n0.009325 0.776719 0.226648 O\n0.990675 0.223281 0.773352 O\n0.636089 0.663396 0.061631 O\n0.363911 0.336604 0.938369 O\n0.136089 0.336604 0.438369 O\n0.863911 0.663396 0.561631 O\n0.709907 0.941191 0.217121 O\n0.290093 0.058809 0.782879 O\n0.209907 0.058809 0.282879 O\n0.790093 0.941191 0.717121 O\n0.648440 0.969524 0.488436 O\n0.351560 0.030476 0.511564 O\n0.148440 0.030476 0.011564 O\n0.851560 0.969524 0.988436 O\n",
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{
"id": "mp-1017051",
"created_at": "2022-09-04T14:43:08.983563Z",
"structure_string": "Hf2 Mg12 W2\n1.0\n5.054965 0.000000 0.000000\n0.000000 5.767738 0.000000\n0.000000 0.000000 11.236068\nHf Mg W\n2 12 2\ndirect\n0.500000 0.500000 0.173450 Hf\n0.500000 0.000000 0.673450 Hf\n0.500000 0.250418 0.424423 Mg\n0.500000 0.749582 0.424423 Mg\n0.000000 0.757978 0.084613 Mg\n0.000000 0.242022 0.084613 Mg\n0.000000 0.000000 0.311762 Mg\n0.000000 0.500000 0.324940 Mg\n0.500000 0.750418 0.924423 Mg\n0.500000 0.249582 0.924423 Mg\n0.000000 0.257978 0.584613 Mg\n0.000000 0.742022 0.584613 Mg\n0.000000 0.500000 0.811762 Mg\n0.000000 0.000000 0.824940 Mg\n0.500000 0.000000 0.171773 W\n0.500000 0.500000 0.671773 W\n",
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