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{
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"structure_string": "Sr2 Zn2 Se4 O12\n1.0\n0.000000 6.365878 0.000000\n0.000000 0.000000 6.476403\n7.816874 0.000000 0.000000\nSr Zn Se O\n2 2 4 12\ndirect\n0.267186 0.532203 -0.000000 Sr\n0.732814 0.032203 -0.000000 Sr\n0.842049 0.120003 0.500000 Zn\n0.157951 0.620003 0.500000 Zn\n0.781044 0.439368 0.756848 Se\n0.218956 0.939368 0.756848 Se\n0.781044 0.439368 0.243152 Se\n0.218956 0.939368 0.243152 Se\n0.351042 0.929036 -0.000000 O\n0.916400 0.443282 0.500000 O\n0.083600 0.943282 0.500000 O\n0.648958 0.429036 -0.000000 O\n0.655396 0.208292 0.699760 O\n0.014161 0.340079 0.819853 O\n0.985839 0.840079 0.180147 O\n0.344604 0.708292 0.300240 O\n0.985839 0.840079 0.819853 O\n0.344604 0.708292 0.699760 O\n0.655396 0.208292 0.300240 O\n0.014161 0.340079 0.180147 O\n",
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{
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"volume": 856.0978546013885,
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"formula_full": "Tb4 Se6 O40",
"formula_reduced": "Tb2Se3O20",
"formula_anonymous": "A2B3C20",
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"spacegroup": 15
},
{
"id": "mp-754218",
"created_at": "2022-09-04T14:46:59.870853Z",
"structure_string": "Tb4 Se2 O4\n1.0\n3.860500 0.000000 0.000000\n0.000000 3.870664 0.000000\n0.000000 0.000000 12.243223\nTb Se O\n4 2 4\ndirect\n0.000000 0.070001 0.343196 Tb\n0.500000 0.429999 0.843196 Tb\n0.500000 0.570001 0.156804 Tb\n0.000000 0.929999 0.656804 Tb\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.500000 0.065518 0.249471 O\n0.000000 0.434482 0.749471 O\n0.000000 0.565518 0.250529 O\n0.500000 0.934482 0.750529 O\n",
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"formula_full": "Tb4 Se2 O4",
"formula_reduced": "Tb2SeO2",
"formula_anonymous": "AB2C2",
"energy": -79.74442038999999,
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{
"id": "mp-30313",
"created_at": "2022-09-04T14:40:18.773841Z",
"structure_string": "Tb8 Se8 O28\n1.0\n10.708743 0.000000 0.000000\n0.000000 10.708743 0.000000\n0.000000 0.000000 5.285858\nTb Se O\n8 8 28\ndirect\n0.121777 0.878223 0.750000 Tb\n0.378223 0.378223 0.250000 Tb\n0.621777 0.621777 0.250000 Tb\n0.878223 0.121777 0.750000 Tb\n0.378223 0.621777 0.750000 Tb\n0.121777 0.121777 0.250000 Tb\n0.878223 0.878223 0.250000 Tb\n0.621777 0.378223 0.750000 Tb\n0.622275 0.122275 0.213958 Se\n0.377725 0.877725 0.213958 Se\n0.377725 0.122275 0.713958 Se\n0.622275 0.877725 0.713958 Se\n0.122275 0.622275 0.286042 Se\n0.122275 0.377725 0.786042 Se\n0.877725 0.622275 0.786042 Se\n0.877725 0.377725 0.286042 Se\n0.752769 0.930305 0.878098 O\n0.247231 0.069695 0.878098 O\n0.569695 0.252769 0.378098 O\n0.430305 0.747231 0.378098 O\n0.930305 0.752769 0.621902 O\n0.252769 0.569695 0.121902 O\n0.747231 0.430305 0.121902 O\n0.069695 0.247231 0.621902 O\n0.747231 0.569695 0.621902 O\n0.252769 0.430305 0.621902 O\n0.930305 0.247231 0.121902 O\n0.069695 0.752769 0.121902 O\n0.569695 0.747231 0.878098 O\n0.247231 0.930305 0.378098 O\n0.752769 0.069695 0.378098 O\n0.430305 0.252769 0.878098 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.814185 0.314185 0.559762 O\n0.814185 0.685815 0.059762 O\n0.185815 0.314185 0.059762 O\n0.185815 0.685815 0.559762 O\n0.685815 0.814185 0.440238 O\n0.314185 0.185815 0.440238 O\n0.314185 0.814185 0.940238 O\n0.685815 0.185815 0.940238 O\n",
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"formula_full": "Tb8 Se8 O28",
"formula_reduced": "Tb2Se2O7",
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"updated_at": "2021-11-28T01:34:49.378000Z",
"spacegroup": 138
},
{
"id": "mp-755340",
"created_at": "2022-09-04T14:44:23.659034Z",
"structure_string": "Tb2 Se1 O2\n1.0\n1.936772 -3.354588 0.000000\n1.936772 3.354588 0.000000\n0.000000 0.000000 6.871256\nTb Se O\n2 1 2\ndirect\n0.333333 0.666667 0.290688 Tb\n0.666667 0.333333 0.709312 Tb\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.625509 O\n0.666667 0.333333 0.374491 O\n",
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"volume": 89.2860914356608,
"volume_molar": 10.753868210715595,
"formula_full": "Tb2 Se1 O2",
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"energy": -40.08499675,
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"updated_at": "2021-11-28T01:36:37.695000Z",
"spacegroup": 164
},
{
"id": "mp-1101329",
"created_at": "2022-09-04T14:39:19.740081Z",
"structure_string": "Tb2 Se1 O2\n1.0\n-1.926820 1.926820 6.107710\n1.926820 -1.926820 6.107710\n1.926820 1.926820 -6.107710\nTb Se O\n2 1 2\ndirect\n0.343814 0.343814 0.000000 Tb\n0.656186 0.656186 0.000000 Tb\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Tb4 V4 Se8 O32\n1.0\n7.045095 0.000000 0.000000\n0.000000 6.791338 0.000000\n0.000000 0.302441 13.576726\nTb V Se O\n4 4 8 32\ndirect\n0.750000 0.374994 0.864754 Tb\n0.250000 0.625006 0.135246 Tb\n0.750000 0.922362 0.068087 Tb\n0.250000 0.077638 0.931913 Tb\n0.509010 0.627304 0.614506 V\n0.009010 0.372696 0.385494 V\n0.490990 0.372696 0.385494 V\n0.990990 0.627304 0.614506 V\n0.250000 0.040832 0.650661 Se\n0.750000 0.959168 0.349339 Se\n0.750000 0.451994 0.138104 Se\n0.250000 0.548006 0.861896 Se\n0.750000 0.204635 0.593862 Se\n0.250000 0.795365 0.406138 Se\n0.750000 0.891715 0.840092 Se\n0.250000 0.108285 0.159908 Se\n0.250000 0.980779 0.772455 O\n0.750000 0.019221 0.227545 O\n0.445972 0.908610 0.605943 O\n0.945972 0.091390 0.394057 O\n0.554028 0.091390 0.394057 O\n0.054028 0.908610 0.605943 O\n0.750000 0.291207 0.040084 O\n0.250000 0.708793 0.959916 O\n0.574274 0.624514 0.108033 O\n0.074274 0.375486 0.891967 O\n0.425726 0.375486 0.891967 O\n0.925726 0.624514 0.108033 O\n0.750000 0.211684 0.718690 O\n0.250000 0.788316 0.281310 O\n0.554177 0.359563 0.563259 O\n0.054177 0.640437 0.436741 O\n0.445823 0.640437 0.436741 O\n0.945823 0.359563 0.563259 O\n0.750000 0.690885 0.919812 O\n0.250000 0.309115 0.080188 O\n0.576761 0.026427 0.902638 O\n0.076761 0.973573 0.097362 O\n0.423239 0.973573 0.097362 O\n0.923239 0.026427 0.902638 O\n0.562879 0.586973 0.732723 O\n0.062879 0.413027 0.267277 O\n0.437121 0.413027 0.267277 O\n0.937121 0.586973 0.732723 O\n0.750000 0.699601 0.571836 O\n0.250000 0.300399 0.428164 O\n0.250000 0.576953 0.617139 O\n0.750000 0.423047 0.382861 O\n",
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"formula_full": "Tb4 V4 Se8 O32",
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"spacegroup": 11
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{
"id": "mp-29299",
"created_at": "2022-09-04T14:40:22.335392Z",
"structure_string": "Te2 Se2 O8\n1.0\n6.434019 4.078978 0.000000\n-6.434019 4.078978 0.000000\n0.000000 2.434952 3.756043\nTe Se O\n2 2 8\ndirect\n0.111091 0.892299 0.258808 Te\n0.892299 0.111091 0.758808 Te\n0.373108 0.622090 0.508828 Se\n0.622090 0.373108 0.008828 Se\n0.054470 0.958872 0.645110 O\n0.421516 0.199566 0.926528 O\n0.249711 0.759894 0.576977 O\n0.199566 0.421516 0.426528 O\n0.788247 0.580623 0.565977 O\n0.759894 0.249711 0.076977 O\n0.580623 0.788247 0.065977 O\n0.958872 0.054470 0.145110 O\n",
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{
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"created_at": "2022-09-04T14:42:48.743011Z",
"structure_string": "Te6 Se2 O16\n1.0\n5.026029 0.000000 0.000000\n2.467958 6.566404 0.000000\n2.333076 1.827378 11.433022\nTe Se O\n6 2 16\ndirect\n0.488072 0.745409 0.571545 Te\n0.511928 0.254591 0.428455 Te\n0.110602 0.464881 0.805917 Te\n0.889398 0.535119 0.194083 Te\n0.857952 0.137926 0.696402 Te\n0.142048 0.862074 0.303598 Te\n0.347935 0.825264 0.904606 Se\n0.652065 0.174736 0.095394 Se\n0.507970 0.297910 0.802939 O\n0.492030 0.702090 0.197061 O\n0.178395 0.638413 0.927740 O\n0.821605 0.361587 0.072260 O\n0.588848 0.775077 0.780527 O\n0.411152 0.224923 0.219473 O\n0.646784 0.307772 0.557169 O\n0.353216 0.692228 0.442831 O\n0.745583 0.968957 0.435009 O\n0.254417 0.031043 0.564991 O\n0.993157 0.636670 0.328219 O\n0.006843 0.363330 0.671781 O\n0.841389 0.316360 0.320819 O\n0.158611 0.683640 0.679181 O\n0.922451 0.948452 0.143609 O\n0.077549 0.051548 0.856391 O\n",
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{
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"created_at": "2022-09-04T14:47:38.860751Z",
"structure_string": "Te2 Se2 O8\n1.0\n4.294980 0.025055 -1.313629\n-0.982582 6.033333 -3.094126\n-0.005834 0.037257 7.659370\nTe Se O\n2 2 8\ndirect\n0.130679 0.891411 0.782598 Te\n0.848194 0.108892 0.217567 Te\n0.620218 0.625939 0.251284 Se\n0.868998 0.374730 0.748883 Se\n0.799311 0.951531 0.903249 O\n0.147064 0.203963 0.781753 O\n0.684954 0.756445 0.512679 O\n0.865467 0.422341 0.218493 O\n0.396161 0.048370 0.096911 O\n0.866227 0.796976 0.218970 O\n0.672406 0.243803 0.487476 O\n0.147324 0.578101 0.781237 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "O-Se-Te",
"density": 4.511582555270486,
"density_atomic": 0.06025198007578831,
"volume": 199.1635791040515,
"volume_molar": 9.994925896916609,
"formula_full": "Te2 Se2 O8",
"formula_reduced": "TeSeO4",
"formula_anonymous": "ABC4",
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"energy_per_atom": -5.753659316666667,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -63.5479118,
"band_gap": 3.0796,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.507000Z",
"spacegroup": 46
},
{
"id": "mp-1195659",
"created_at": "2022-09-04T14:42:13.013969Z",
"structure_string": "Th4 Se8 O24\n1.0\n10.941878 0.000000 0.000000\n0.000000 7.277295 0.000000\n0.000000 5.004491 7.182584\nTh Se O\n4 8 24\ndirect\n0.901597 0.754943 0.982956 Th\n0.598403 0.754943 0.482956 Th\n0.098403 0.245057 0.017044 Th\n0.401597 0.245057 0.517044 Th\n0.564806 0.711377 0.062355 Se\n0.935194 0.711377 0.562355 Se\n0.435194 0.288623 0.937645 Se\n0.064806 0.288623 0.437645 Se\n0.214765 0.802857 0.935664 Se\n0.285235 0.802857 0.435664 Se\n0.785235 0.197143 0.064336 Se\n0.714765 0.197143 0.564336 Se\n0.101264 0.986264 0.917647 O\n0.398736 0.986264 0.417647 O\n0.898736 0.013736 0.082353 O\n0.601264 0.013736 0.582353 O\n0.477358 0.475494 0.211831 O\n0.022642 0.475494 0.711831 O\n0.522642 0.524506 0.788169 O\n0.977358 0.524506 0.288169 O\n0.104545 0.616142 0.954848 O\n0.395455 0.616142 0.454848 O\n0.895455 0.383858 0.045152 O\n0.604545 0.383858 0.545152 O\n0.261196 0.937109 0.710010 O\n0.238804 0.937109 0.210010 O\n0.738804 0.062891 0.289990 O\n0.761196 0.062891 0.789990 O\n0.707949 0.594369 0.088625 O\n0.792051 0.594369 0.588625 O\n0.292051 0.405631 0.911375 O\n0.207949 0.405631 0.411375 O\n0.590875 0.832676 0.182538 O\n0.909125 0.832676 0.682538 O\n0.409125 0.167324 0.817462 O\n0.090875 0.167324 0.317462 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "O-Se-Th",
"density": 5.64367633434958,
"density_atomic": 0.06294481168250059,
"volume": 571.9295846270429,
"volume_molar": 9.567334620645513,
"formula_full": "Th4 Se8 O24",
"formula_reduced": "Th(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -259.49628809,
"energy_per_atom": -7.2082302247222225,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -243.00828809,
"band_gap": 3.936,
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"updated_at": "2021-11-28T01:35:42.070000Z",
"spacegroup": 14
},
{
"id": "mp-1195308",
"created_at": "2022-09-04T14:43:14.993484Z",
"structure_string": "Th6 Se6 O32\n1.0\n-5.733912 5.733912 5.353543\n5.733912 -5.733912 5.353543\n5.733912 5.733912 -5.353543\nTh Se O\n6 6 32\ndirect\n0.037736 0.252409 0.290145 Th\n0.962264 0.747591 0.709855 Th\n0.747591 0.037736 0.785327 Th\n0.252409 0.962264 0.214673 Th\n0.751919 0.751919 0.000000 Th\n0.248081 0.248081 0.000000 Th\n0.720808 0.376890 0.097698 Se\n0.279192 0.623110 0.902302 Se\n0.623110 0.720808 0.343918 Se\n0.376890 0.279192 0.656082 Se\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.678048 0.238275 0.916323 O\n0.321952 0.761725 0.083677 O\n0.761725 0.678048 0.439773 O\n0.238275 0.321952 0.560227 O\n0.777545 0.442785 0.553240 O\n0.889545 0.224305 0.446760 O\n0.224305 0.777545 0.334760 O\n0.442785 0.889545 0.665240 O\n0.222455 0.557215 0.446760 O\n0.110455 0.775695 0.553240 O\n0.775695 0.222455 0.665240 O\n0.557215 0.110455 0.334760 O\n0.865730 0.384901 0.250631 O\n0.134270 0.615099 0.749369 O\n0.615099 0.865730 0.480829 O\n0.384901 0.134270 0.519171 O\n0.020284 0.984788 0.231171 O\n0.753618 0.789113 0.768829 O\n0.789113 0.020284 0.035496 O\n0.984788 0.753618 0.964504 O\n0.979716 0.015212 0.768829 O\n0.246382 0.210887 0.231171 O\n0.210887 0.979716 0.964504 O\n0.015212 0.246382 0.035496 O\n0.543086 0.317403 0.115184 O\n0.202219 0.427902 0.884816 O\n0.427902 0.543086 0.225683 O\n0.317403 0.202219 0.774317 O\n0.456914 0.682597 0.884816 O\n0.797781 0.572098 0.115184 O\n0.572098 0.456914 0.774317 O\n0.682597 0.797781 0.225683 O\n",
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"elements": [
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],
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"density": 5.608567898797027,
"density_atomic": 0.06249558576490499,
"volume": 704.0497254561078,
"volume_molar": 9.636105792581901,
"formula_full": "Th6 Se6 O32",
"formula_reduced": "Th3Se3O16",
"formula_anonymous": "A3B3C16",
"energy": -325.94923174,
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"updated_at": "2021-11-28T01:36:13.696000Z",
"spacegroup": 87
}
]
}