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{
"id": "mp-531272",
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"structure_string": "Ga9 As9 O36\n1.0\n4.155785 8.482149 0.000000\n-4.155785 8.482149 0.000000\n0.000000 4.689364 7.603685\nGa As O\n9 9 36\ndirect\n0.338955 0.305204 0.425713 Ga\n0.963577 0.020496 0.257763 Ga\n0.694796 0.661045 0.574287 Ga\n0.326809 0.305755 0.938021 Ga\n0.979504 0.036423 0.742237 Ga\n0.694245 0.673191 0.061979 Ga\n0.638907 0.361093 0.000000 Ga\n0.036692 0.666855 0.651975 Ga\n0.333145 0.963308 0.348025 Ga\n0.332619 0.980304 0.846614 As\n0.673139 0.996545 0.676276 As\n0.327992 0.660956 0.253811 As\n0.996050 0.341583 0.826400 As\n0.658417 0.003950 0.173600 As\n0.638128 0.361872 0.500000 As\n0.019696 0.667381 0.153386 As\n0.003455 0.326861 0.323724 As\n0.339044 0.672008 0.746189 As\n0.878447 0.246278 0.819263 O\n0.753722 0.121553 0.180737 O\n0.221107 0.200970 0.672180 O\n0.114402 0.112319 0.993997 O\n0.799030 0.778893 0.327820 O\n0.114361 0.774189 0.181512 O\n0.225811 0.885639 0.818488 O\n0.450561 0.084938 0.851575 O\n0.559486 0.221336 0.507328 O\n0.862589 0.251171 0.323118 O\n0.748829 0.137411 0.676882 O\n0.553709 0.896825 0.671122 O\n0.444177 0.770204 0.025530 O\n0.207550 0.205531 0.169939 O\n0.875542 0.897957 0.505145 O\n0.547625 0.569701 0.804741 O\n0.430299 0.452375 0.195259 O\n0.102043 0.124458 0.494855 O\n0.794469 0.792450 0.830061 O\n0.789101 0.445494 0.996846 O\n0.124945 0.791941 0.687138 O\n0.208059 0.875055 0.312862 O\n0.454678 0.087042 0.352279 O\n0.554506 0.210899 0.003154 O\n0.912958 0.545322 0.647721 O\n0.564882 0.886271 0.164666 O\n0.454923 0.764385 0.530492 O\n0.235615 0.545077 0.469508 O\n0.113729 0.435118 0.835334 O\n0.887681 0.885598 0.006003 O\n0.546041 0.566226 0.312977 O\n0.433774 0.453959 0.687023 O\n0.778664 0.440514 0.492672 O\n0.915062 0.549439 0.148425 O\n0.229796 0.555823 0.974470 O\n0.103175 0.446291 0.328878 O\n",
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"spacegroup": 5
},
{
"id": "mp-800301",
"created_at": "2022-09-04T14:40:38.816288Z",
"structure_string": "Li4 Ti1 V3 O8\n1.0\n5.965092 0.000000 0.000000\n-2.940858 5.191568 0.000000\n-0.043608 -3.446522 4.909833\nLi Ti V O\n4 1 3 8\ndirect\n0.497155 0.492176 0.500980 Li\n0.002809 0.992566 0.497866 Li\n0.996300 0.489076 0.502344 Li\n0.500853 0.993792 0.500373 Li\n0.999073 0.994752 0.000549 Ti\n0.000251 0.495476 0.000414 V\n0.498477 0.994813 0.000625 V\n0.499754 0.495508 0.999962 V\n0.294629 0.534554 0.230348 O\n0.768224 0.007811 0.231211 O\n0.770511 0.525141 0.233068 O\n0.707538 0.973863 0.771726 O\n0.290547 0.015829 0.229786 O\n0.228740 0.465198 0.767293 O\n0.227850 0.979532 0.771259 O\n0.703414 0.455235 0.770508 O\n",
"nsites": 16,
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"elements": [
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"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.8928364295426703,
"density_atomic": 0.1052295150716248,
"volume": 152.04859576811268,
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"formula_full": "Li4 Ti1 V3 O8",
"formula_reduced": "Li4TiV3O8",
"formula_anonymous": "AB3C4D8",
"energy": -121.55609991,
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"updated_at": "2021-11-28T01:35:04.763000Z",
"spacegroup": 1
},
{
"id": "mp-1030194",
"created_at": "2022-09-04T14:40:38.844359Z",
"structure_string": "Te6 Mo3 W1 Se2\n1.0\n1.749268 -3.029821 0.000000\n1.749268 3.029821 0.000000\n0.000000 0.000000 39.580974\nTe Mo W Se\n6 3 1 2\ndirect\n0.333333 0.666667 0.328332 Te\n0.333333 0.666667 0.703829 Te\n0.666667 0.333333 0.423368 Te\n0.666667 0.333333 0.515940 Te\n0.333333 0.666667 0.235220 Te\n0.333333 0.666667 0.611243 Te\n0.333333 0.666667 0.093927 Mo\n0.333333 0.666667 0.469681 Mo\n0.666667 0.333333 0.657561 Mo\n0.666667 0.333333 0.281788 W\n0.666667 0.333333 0.053043 Se\n0.666667 0.333333 0.134816 Se\n",
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],
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"density_atomic": 0.028601673879447898,
"volume": 419.55586412803467,
"volume_molar": 21.055203920520494,
"formula_full": "Te6 Mo3 W1 Se2",
"formula_reduced": "Te6Mo3WSe2",
"formula_anonymous": "AB2C3D6",
"energy": -78.4810653,
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"spacegroup": 156
},
{
"id": "mp-1222124",
"created_at": "2022-09-04T14:40:38.853154Z",
"structure_string": "Mg3 Zn1 O4\n1.0\n3.026189 0.000000 0.000000\n0.000000 3.026189 0.000000\n0.000000 0.000000 8.553236\nMg Zn O\n3 1 4\ndirect\n0.500000 0.500000 0.750430 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.249570 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.253080 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.746920 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
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"elements": [
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"Zn",
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],
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"density": 4.289125920618195,
"density_atomic": 0.10213331662166988,
"volume": 78.32899453989356,
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"formula_full": "Mg3 Zn1 O4",
"formula_reduced": "Mg3ZnO4",
"formula_anonymous": "AB3C4",
"energy": -47.47889003,
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"updated_at": "2021-11-28T01:34:58.466000Z",
"spacegroup": 123
},
{
"id": "mp-761669",
"created_at": "2022-09-04T14:40:38.858916Z",
"structure_string": "Li8 Ti12 Co4 O32\n1.0\n2.989606 -5.176293 -0.000710\n-0.024242 3.438207 9.754428\n-8.921135 -5.148770 0.019309\nLi Ti Co O\n8 12 4 32\ndirect\n0.279870 0.559568 0.601267 Li\n0.529851 0.059540 0.351259 Li\n0.779852 0.559540 0.101224 Li\n0.029867 0.059567 0.851201 Li\n0.375207 0.750306 0.124178 Li\n0.625242 0.250376 0.874150 Li\n0.875240 0.750381 0.624174 Li\n0.125217 0.250320 0.374195 Li\n0.129016 0.749203 0.372582 Ti\n0.379023 0.249261 0.122742 Ti\n0.629149 0.749323 0.872772 Ti\n0.879125 0.249277 0.622625 Ti\n0.251834 0.503540 0.249870 Ti\n0.501919 0.003637 0.999761 Ti\n0.751930 0.503685 0.749684 Ti\n0.001880 0.003600 0.499628 Ti\n0.620447 0.749176 0.372595 Ti\n0.870457 0.249247 0.122758 Ti\n0.120401 0.749312 0.872798 Ti\n0.370375 0.249255 0.622656 Ti\n0.720776 0.441476 0.396584 Co\n0.970767 0.941438 0.146533 Co\n0.470746 0.941412 0.646505 Co\n0.220771 0.441462 0.896555 Co\n0.315199 0.629710 0.425765 O\n0.565192 0.129694 0.175733 O\n0.815184 0.629723 0.925739 O\n0.065191 0.129702 0.675750 O\n0.435265 0.871083 0.822052 O\n0.685290 0.371021 0.572130 O\n0.935316 0.871091 0.322140 O\n0.185324 0.371099 0.072054 O\n0.083841 0.625496 0.207422 O\n0.333893 0.125480 0.957376 O\n0.583900 0.625504 0.707389 O\n0.833929 0.125501 0.457388 O\n0.426940 0.854163 0.321671 O\n0.676936 0.354159 0.071633 O\n0.926932 0.854178 0.821659 O\n0.176929 0.354164 0.571658 O\n0.541849 0.625479 0.207398 O\n0.791842 0.125459 0.957345 O\n0.041758 0.625457 0.707398 O\n0.291829 0.125463 0.457407 O\n0.206626 0.873365 0.046143 O\n0.456551 0.373429 0.796146 O\n0.706546 0.873423 0.546171 O\n0.956657 0.373459 0.296157 O\n0.321635 0.643735 0.931267 O\n0.571648 0.143731 0.681249 O\n0.821688 0.643860 0.431298 O\n0.071724 0.143824 0.181198 O\n0.666291 0.873361 0.046206 O\n0.916420 0.373457 0.796269 O\n0.166398 0.873410 0.546237 O\n0.416312 0.373430 0.296253 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Co-Li-O-Ti",
"density": 3.807862180891306,
"density_atomic": 0.0932143225932049,
"volume": 600.7660458402802,
"volume_molar": 6.460531592640678,
"formula_full": "Li8 Ti12 Co4 O32",
"formula_reduced": "Li2Ti3CoO8",
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"energy": -461.93173297,
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"updated_at": "2021-11-28T01:35:03.702000Z",
"spacegroup": 160
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{
"id": "mp-12751",
"created_at": "2022-09-04T14:40:39.421973Z",
"structure_string": "Pu2 Ni2\n1.0\n1.870364 -5.189869 0.000000\n1.870364 5.189869 0.000000\n0.000000 0.000000 3.983393\nPu Ni\n2 2\ndirect\n0.145245 0.854755 0.750000 Pu\n0.854755 0.145245 0.250000 Pu\n0.429372 0.570628 0.750000 Ni\n0.570628 0.429372 0.250000 Ni\n",
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"volume": 77.3331466957851,
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{
"id": "mp-17460",
"created_at": "2022-09-04T14:40:39.467511Z",
"structure_string": "Lu10 Co8 Si28\n1.0\n7.757710 0.000000 0.000000\n0.000000 7.681619 0.000000\n0.000000 1.878351 12.098836\nLu Co Si\n10 8 28\ndirect\n0.748498 0.342383 0.634889 Lu\n0.248498 0.157617 0.365111 Lu\n0.751502 0.842383 0.634889 Lu\n0.251502 0.657617 0.365111 Lu\n0.749067 0.159978 0.365453 Lu\n0.249067 0.340022 0.634547 Lu\n0.250933 0.840022 0.634547 Lu\n0.750933 0.659978 0.365453 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.873028 0.128081 0.000411 Co\n0.626972 0.628081 0.000411 Co\n0.373028 0.371919 0.999589 Co\n0.126972 0.871919 0.999589 Co\n0.000187 0.561006 0.749767 Co\n0.500187 0.938994 0.250233 Co\n0.999813 0.438994 0.250233 Co\n0.499813 0.061006 0.749767 Co\n0.005723 0.818460 0.821364 Si\n0.999551 0.609848 0.559895 Si\n0.499551 0.890152 0.440105 Si\n0.000449 0.390152 0.440105 Si\n0.666317 0.333904 0.999894 Si\n0.166317 0.166096 0.000106 Si\n0.333683 0.666096 0.000106 Si\n0.833683 0.833904 0.999894 Si\n0.773638 0.049939 0.822111 Si\n0.273638 0.450061 0.177889 Si\n0.226362 0.950061 0.177889 Si\n0.726362 0.549939 0.822111 Si\n0.226396 0.038311 0.822090 Si\n0.726396 0.461689 0.177910 Si\n0.773604 0.961689 0.177910 Si\n0.273604 0.538311 0.822090 Si\n0.994671 0.268776 0.821729 Si\n0.494671 0.231224 0.178271 Si\n0.005329 0.731224 0.178271 Si\n0.505329 0.768776 0.821729 Si\n0.494277 0.318460 0.821364 Si\n0.994277 0.181540 0.178636 Si\n0.505723 0.681540 0.178636 Si\n0.999728 0.111014 0.560738 Si\n0.500272 0.611014 0.560738 Si\n0.000272 0.888986 0.439262 Si\n0.499728 0.388986 0.439262 Si\n0.500449 0.109848 0.559895 Si\n",
"nsites": 46,
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"volume": 720.9910828199013,
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"formula_full": "Lu10 Co8 Si28",
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"energy": -281.77951245,
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"spacegroup": 14
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{
"id": "mp-1227851",
"created_at": "2022-09-04T14:40:39.543151Z",
"structure_string": "Ba1 La1 Nb1 Cr1 O6\n1.0\n0.000000 4.049796 4.049796\n4.049796 0.000000 4.049796\n4.049796 4.049796 0.000000\nBa La Nb Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Cr\n0.752340 0.752340 0.247660 O\n0.247660 0.752340 0.247660 O\n0.752340 0.247660 0.247660 O\n0.247660 0.247660 0.752340 O\n0.752340 0.247660 0.752340 O\n0.247660 0.752340 0.752340 O\n",
"nsites": 10,
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],
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"volume": 132.8401743512518,
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"formula_full": "Ba1 La1 Nb1 Cr1 O6",
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"energy": -86.96294436,
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{
"id": "mp-1196671",
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{
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{
"id": "mp-542289",
"created_at": "2022-09-04T14:40:39.619906Z",
"structure_string": "Hg8 N8 O24\n1.0\n8.718232 0.000000 0.000000\n0.000000 6.374415 0.000000\n0.000000 0.890178 12.255231\nHg N O\n8 8 24\ndirect\n0.338192 0.819886 0.359315 Hg\n0.838192 0.180114 0.640685 Hg\n0.953187 0.807709 0.677180 Hg\n0.453187 0.192291 0.322820 Hg\n0.974799 0.653386 0.087081 Hg\n0.474799 0.346614 0.912919 Hg\n0.992605 0.280228 0.183100 Hg\n0.492605 0.719772 0.816900 Hg\n0.836878 0.997035 0.940130 N\n0.336878 0.002965 0.059870 N\n0.868866 0.936244 0.327209 N\n0.368866 0.063756 0.672791 N\n0.601384 0.539170 0.178432 N\n0.101384 0.460830 0.821568 N\n0.621330 0.501490 0.553294 N\n0.121330 0.498510 0.446706 N\n0.294331 0.824920 0.095081 O\n0.794331 0.175080 0.904919 O\n0.793446 0.828998 0.902601 O\n0.293446 0.171002 0.097399 O\n0.936378 0.984822 0.021636 O\n0.436378 0.015178 0.978364 O\n0.846213 0.764068 0.376431 O\n0.346213 0.235932 0.623569 O\n0.282901 0.906746 0.670705 O\n0.782901 0.093254 0.329295 O\n0.996785 0.958033 0.266182 O\n0.496785 0.041967 0.733818 O\n0.650685 0.716359 0.148016 O\n0.150685 0.283641 0.851984 O\n0.623374 0.376867 0.128670 O\n0.123374 0.623133 0.871330 O\n0.522519 0.521246 0.270747 O\n0.022519 0.478754 0.729253 O\n0.626605 0.352727 0.492262 O\n0.126605 0.647273 0.507738 O\n0.534896 0.655253 0.541815 O\n0.034896 0.344747 0.458185 O\n0.716535 0.491873 0.638376 O\n0.216535 0.508127 0.361624 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hg",
"N",
"O"
],
"chemical_system": "Hg-N-O",
"density": 5.121947394910902,
"density_atomic": 0.058731316160611204,
"volume": 681.0676588723621,
"volume_molar": 10.25371327203257,
"formula_full": "Hg8 N8 O24",
"formula_reduced": "HgNO3",
"formula_anonymous": "ABC3",
"energy": -217.8390362,
"energy_per_atom": -5.445975905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -201.3510362,
"band_gap": 2.7863,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.878000Z",
"spacegroup": 4
},
{
"id": "mp-557176",
"created_at": "2022-09-04T14:40:38.349673Z",
"structure_string": "Ba10 B8 O20 F4\n1.0\n3.599502 10.516125 0.000000\n-3.599502 10.516125 0.000000\n0.000000 0.801114 8.696689\nBa B O F\n10 8 20 4\ndirect\n0.444981 0.555019 0.750000 Ba\n0.201786 0.968915 0.391864 Ba\n0.555019 0.444981 0.250000 Ba\n0.186426 0.412678 0.805468 Ba\n0.813574 0.587322 0.194532 Ba\n0.031085 0.798214 0.108136 Ba\n0.587322 0.813574 0.694532 Ba\n0.968915 0.201786 0.891864 Ba\n0.798214 0.031085 0.608136 Ba\n0.412678 0.186426 0.305468 Ba\n0.943696 0.680665 0.416613 B\n0.775677 0.412447 0.505580 B\n0.319335 0.056304 0.083387 B\n0.056304 0.319335 0.583387 B\n0.587553 0.224323 0.994420 B\n0.224323 0.587553 0.494420 B\n0.680665 0.943696 0.916613 B\n0.412447 0.775677 0.005580 B\n0.351421 0.948003 0.966316 O\n0.948003 0.351421 0.466316 O\n0.193141 0.723937 0.419386 O\n0.276063 0.806859 0.080614 O\n0.576684 0.048633 0.785381 O\n0.402875 0.404571 0.542041 O\n0.723937 0.193141 0.919386 O\n0.250579 0.188961 0.556589 O\n0.048633 0.576684 0.285381 O\n0.597125 0.595429 0.457959 O\n0.404571 0.402875 0.042041 O\n0.188961 0.250579 0.056589 O\n0.811039 0.749421 0.943411 O\n0.749421 0.811039 0.443411 O\n0.806859 0.276063 0.580614 O\n0.951367 0.423316 0.714619 O\n0.648579 0.051997 0.033684 O\n0.595429 0.597125 0.957959 O\n0.051997 0.648579 0.533684 O\n0.423316 0.951367 0.214619 O\n0.255411 0.904692 0.694517 F\n0.904692 0.255411 0.194517 F\n0.744589 0.095308 0.305483 F\n0.095308 0.744589 0.805483 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-O",
"density": 4.680411540967465,
"density_atomic": 0.06379214363103314,
"volume": 658.3882843461644,
"volume_molar": 9.440254578732159,
"formula_full": "Ba10 B8 O20 F4",
"formula_reduced": "Ba5B4(O5F)2",
"formula_anonymous": "A2B4C5D10",
"energy": -317.04950913000005,
"energy_per_atom": -7.548797836428572,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.46150913,
"band_gap": 4.602399999999999,
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"is_magnetic": false,
"total_magnetization": 0.0008552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.579000Z",
"spacegroup": 15
}
]
}