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{
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"results": [
{
"id": "mp-23650",
"created_at": "2022-09-04T14:43:58.714550Z",
"structure_string": "Te8 Se8 S8 N16 Cl16\n1.0\n8.188066 0.000000 0.000000\n0.000000 8.816189 0.000000\n0.000000 0.000000 20.990266\nTe Se S N Cl\n8 8 8 16 16\ndirect\n0.925419 0.608007 0.907287 Te\n0.425419 0.391993 0.592713 Te\n0.574581 0.108007 0.092713 Te\n0.074581 0.891993 0.407287 Te\n0.074581 0.391993 0.092713 Te\n0.574581 0.608007 0.407287 Te\n0.425419 0.891993 0.907287 Te\n0.925419 0.108007 0.592713 Te\n0.826227 0.501160 0.798146 Se\n0.326227 0.498840 0.701854 Se\n0.673773 0.001160 0.201854 Se\n0.173773 0.998840 0.298146 Se\n0.173773 0.498840 0.201854 Se\n0.673773 0.501160 0.298146 Se\n0.326227 0.998840 0.798146 Se\n0.826227 0.001160 0.701854 Se\n0.954029 0.759453 0.618675 S\n0.454029 0.240547 0.881325 S\n0.545971 0.259453 0.381325 S\n0.045971 0.740547 0.118675 S\n0.045971 0.240547 0.381325 S\n0.545971 0.759453 0.118675 S\n0.454029 0.740547 0.618675 S\n0.954029 0.259453 0.881325 S\n0.005498 0.108558 0.428099 N\n0.627105 0.804360 0.183451 N\n0.127105 0.195640 0.316549 N\n0.127105 0.695640 0.183451 N\n0.627105 0.304360 0.316549 N\n0.372895 0.195640 0.816549 N\n0.872895 0.804360 0.683451 N\n0.994502 0.391442 0.928099 N\n0.494502 0.608558 0.571901 N\n0.505498 0.891442 0.071901 N\n0.872895 0.304360 0.816549 N\n0.372895 0.695640 0.683451 N\n0.505498 0.391442 0.428099 N\n0.494502 0.108558 0.928099 N\n0.994502 0.891442 0.571901 N\n0.005498 0.608558 0.071901 N\n0.743100 0.856542 0.851315 Cl\n0.256900 0.643458 0.351315 Cl\n0.756900 0.356542 0.148685 Cl\n0.243100 0.143458 0.648685 Cl\n0.669852 0.565683 0.965734 Cl\n0.743100 0.356542 0.648685 Cl\n0.243100 0.643458 0.851315 Cl\n0.669852 0.065683 0.534266 Cl\n0.169852 0.934317 0.965734 Cl\n0.830148 0.565683 0.465734 Cl\n0.330148 0.434317 0.034266 Cl\n0.330148 0.934317 0.465734 Cl\n0.830148 0.065683 0.034266 Cl\n0.169852 0.434317 0.534266 Cl\n0.756900 0.856542 0.351315 Cl\n0.256900 0.143458 0.148685 Cl\n",
"nsites": 56,
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"elements": [
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"S",
"N",
"Cl"
],
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"density_atomic": 0.036957948690901986,
"volume": 1515.2356119208973,
"volume_molar": 16.294575249200676,
"formula_full": "Te8 Se8 S8 N16 Cl16",
"formula_reduced": "TeSeS(NCl)2",
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"energy": -259.68787085,
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"updated_at": "2021-11-28T01:36:11.500000Z",
"spacegroup": 61
},
{
"id": "mp-641703",
"created_at": "2022-09-04T14:43:49.479895Z",
"structure_string": "Li14 P6 S22\n1.0\n6.188838 0.000000 0.000000\n-2.595383 12.358286 0.000000\n-2.969761 -4.514105 11.463493\nLi P S\n14 6 22\ndirect\n0.735468 0.668331 0.103932 Li\n0.213497 0.035627 0.754222 Li\n0.623518 0.343174 0.507702 Li\n0.576648 0.864682 0.878731 Li\n0.696388 0.178700 0.705472 Li\n0.303612 0.821300 0.294528 Li\n0.786503 0.964373 0.245778 Li\n0.862721 0.382725 0.112841 Li\n0.985911 0.680997 0.679985 Li\n0.137279 0.617275 0.887159 Li\n0.264532 0.331669 0.896068 Li\n0.423352 0.135318 0.121269 Li\n0.376482 0.656826 0.492298 Li\n0.014089 0.319003 0.320015 Li\n0.511849 0.475548 0.277640 P\n0.830471 0.788490 0.454430 P\n0.876656 0.167114 0.943967 P\n0.123344 0.832886 0.056033 P\n0.488151 0.524452 0.722360 P\n0.169529 0.211510 0.545570 P\n0.907850 0.816413 0.317165 S\n0.203782 0.502079 0.295031 S\n0.780962 0.604309 0.431243 S\n0.443998 0.159753 0.516987 S\n0.561798 0.481632 0.127770 S\n0.438202 0.518368 0.872230 S\n0.556002 0.840247 0.483013 S\n0.105396 0.836752 0.601336 S\n0.363844 0.971208 0.196450 S\n0.205472 0.154316 0.948672 S\n0.570519 0.331368 0.307130 S\n0.894604 0.163248 0.398664 S\n0.219038 0.395691 0.568757 S\n0.827687 0.176657 0.101048 S\n0.636156 0.028792 0.803550 S\n0.794528 0.845684 0.051328 S\n0.092150 0.183587 0.682835 S\n0.855344 0.317114 0.912604 S\n0.796218 0.497921 0.704969 S\n0.429481 0.668632 0.692870 S\n0.172313 0.823343 0.898952 S\n0.144656 0.682886 0.087396 S\n",
"nsites": 42,
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"elements": [
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"formula_full": "Li14 P6 S22",
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"updated_at": "2021-11-28T01:36:22.175000Z",
"spacegroup": 2
},
{
"id": "mp-1201357",
"created_at": "2022-09-04T14:43:53.414913Z",
"structure_string": "Cs3 Tm11 Te18\n1.0\n2.273198 13.293054 0.000000\n-2.273198 13.293054 0.000000\n0.000000 3.575983 19.921658\nCs Tm Te\n3 11 18\ndirect\n0.000000 0.000000 0.000000 Cs\n0.304472 0.304472 0.591366 Cs\n0.695528 0.695528 0.408634 Cs\n0.500000 0.500000 0.500000 Tm\n0.032442 0.032442 0.240185 Tm\n0.967558 0.967558 0.759815 Tm\n0.653576 0.653576 0.774936 Tm\n0.346424 0.346424 0.225064 Tm\n0.337433 0.337433 0.817189 Tm\n0.662567 0.662567 0.182811 Tm\n0.202396 0.202396 0.930205 Tm\n0.797604 0.797604 0.069795 Tm\n0.093289 0.093289 0.626720 Tm\n0.906711 0.906711 0.373280 Tm\n0.077119 0.077119 0.781448 Te\n0.922881 0.922881 0.218552 Te\n0.506583 0.506583 0.649920 Te\n0.493417 0.493417 0.350080 Te\n0.230761 0.230761 0.777688 Te\n0.769239 0.769239 0.222312 Te\n0.079398 0.079398 0.484577 Te\n0.920602 0.920602 0.515423 Te\n0.135324 0.135324 0.278772 Te\n0.864676 0.864676 0.721228 Te\n0.440067 0.440067 0.857318 Te\n0.559933 0.559933 0.142682 Te\n0.629803 0.629803 0.928981 Te\n0.370197 0.370197 0.071019 Te\n0.790518 0.790518 0.922038 Te\n0.209482 0.209482 0.077962 Te\n0.329411 0.329411 0.378667 Te\n0.670589 0.670589 0.621333 Te\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Tm",
"Te"
],
"chemical_system": "Cs-Te-Tm",
"density": 6.280653592026509,
"density_atomic": 0.02657862246136495,
"volume": 1203.9751137033395,
"volume_molar": 22.657836269557862,
"formula_full": "Cs3 Tm11 Te18",
"formula_reduced": "Cs3Tm11Te18",
"formula_anonymous": "A3B11C18",
"energy": -159.82965189,
"energy_per_atom": -4.9946766215625,
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"updated_at": "2021-11-28T01:36:23.177000Z",
"spacegroup": 12
},
{
"id": "mp-1203368",
"created_at": "2022-09-04T14:43:53.417848Z",
"structure_string": "Zn48 As32\n1.0\n-5.966885 5.966885 11.983227\n5.966885 -5.966885 11.983227\n5.966885 5.966885 -11.983227\nZn As\n48 32\ndirect\n0.959566 0.686489 0.023824 Zn\n0.162665 0.186489 0.726923 Zn\n0.436489 0.912665 0.226923 Zn\n0.936489 0.709566 0.523824 Zn\n0.662665 0.935742 0.976176 Zn\n0.459566 0.435742 0.273077 Zn\n0.685742 0.209566 0.773077 Zn\n0.185742 0.412665 0.476176 Zn\n0.187122 0.442336 0.029830 Zn\n0.912506 0.942336 0.255215 Zn\n0.192336 0.662506 0.755215 Zn\n0.692336 0.937122 0.529830 Zn\n0.412506 0.157292 0.970170 Zn\n0.687122 0.657292 0.744785 Zn\n0.907292 0.437122 0.244785 Zn\n0.407292 0.162506 0.470170 Zn\n0.931531 0.430597 0.728985 Zn\n0.201613 0.930597 0.499066 Zn\n0.180597 0.951613 0.999066 Zn\n0.680597 0.681531 0.228985 Zn\n0.701613 0.202547 0.271015 Zn\n0.431531 0.702547 0.500934 Zn\n0.952547 0.181531 0.000934 Zn\n0.452547 0.451613 0.771015 Zn\n0.317098 0.820838 0.288289 Zn\n0.032549 0.320838 0.503740 Zn\n0.570838 0.782549 0.003740 Zn\n0.070838 0.067098 0.788289 Zn\n0.532549 0.028810 0.711711 Zn\n0.817098 0.528810 0.496260 Zn\n0.778810 0.567098 0.996260 Zn\n0.278810 0.282549 0.211711 Zn\n0.054827 0.790998 0.975039 Zn\n0.315960 0.290998 0.736171 Zn\n0.540998 0.065960 0.236171 Zn\n0.040998 0.804827 0.475039 Zn\n0.815960 0.079789 0.024961 Zn\n0.554827 0.579789 0.263829 Zn\n0.829789 0.304827 0.763829 Zn\n0.329789 0.565960 0.524961 Zn\n0.306392 0.558487 0.981948 Zn\n0.076540 0.058487 0.252095 Zn\n0.308487 0.826540 0.752095 Zn\n0.808487 0.056392 0.481948 Zn\n0.576540 0.324444 0.018052 Zn\n0.806392 0.824444 0.747905 Zn\n0.074444 0.556392 0.247905 Zn\n0.574444 0.326540 0.518052 Zn\n0.247953 0.747953 0.500000 As\n0.747953 0.247953 0.500000 As\n0.497953 0.497953 0.000000 As\n0.997953 0.997953 0.000000 As\n0.498175 0.998175 0.500000 As\n0.998175 0.498175 0.500000 As\n0.748175 0.748175 0.000000 As\n0.248175 0.248175 0.000000 As\n0.366474 0.620169 0.245552 As\n0.874617 0.120169 0.253695 As\n0.370169 0.624617 0.753695 As\n0.870169 0.116474 0.745552 As\n0.374617 0.120923 0.754448 As\n0.866474 0.620923 0.746305 As\n0.870923 0.616474 0.246305 As\n0.370923 0.124617 0.254448 As\n0.121215 0.879237 0.252949 As\n0.126287 0.379237 0.758021 As\n0.629237 0.876287 0.258021 As\n0.129237 0.871216 0.752949 As\n0.626287 0.868266 0.747051 As\n0.621216 0.368266 0.241979 As\n0.618266 0.371216 0.741979 As\n0.118266 0.376287 0.247051 As\n0.991711 0.496387 0.995889 As\n0.000498 0.996387 0.504676 As\n0.246387 0.750498 0.004676 As\n0.746387 0.741711 0.495889 As\n0.500498 0.995822 0.004111 As\n0.491711 0.495822 0.495324 As\n0.745822 0.241711 0.995324 As\n0.245822 0.250498 0.504111 As\n",
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"volume": 1706.5896724004565,
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"formula_full": "Zn48 As32",
"formula_reduced": "Zn3As2",
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"updated_at": "2021-11-28T01:36:23.116000Z",
"spacegroup": 110
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{
"id": "mp-149",
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"structure_string": "Si2\n1.0\n0.000000 2.734364 2.734364\n2.734364 0.000000 2.734364\n2.734364 2.734364 0.000000\nSi\n2\ndirect\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Si\n",
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"formula_full": "Si2",
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"energy": -10.85062804,
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},
{
"id": "mp-14501",
"created_at": "2022-09-04T14:43:54.226777Z",
"structure_string": "Ba2 As12 Pt8\n1.0\n4.232627 4.426379 0.000000\n-4.232627 4.426379 0.000000\n0.000000 0.158084 12.179575\nBa As Pt\n2 12 8\ndirect\n0.605738 0.394262 0.750000 Ba\n0.394262 0.605738 0.250000 Ba\n0.092186 0.137796 0.308657 As\n0.862204 0.907814 0.191343 As\n0.907814 0.862204 0.691343 As\n0.137796 0.092186 0.808657 As\n0.623455 0.876463 0.944838 As\n0.123537 0.376545 0.555162 As\n0.376545 0.123537 0.055162 As\n0.876463 0.623455 0.444838 As\n0.877081 0.385224 0.054512 As\n0.614776 0.122919 0.445488 As\n0.385224 0.877081 0.554512 As\n0.122919 0.614776 0.945488 As\n0.507282 0.917144 0.749804 Pt\n0.082856 0.492718 0.750196 Pt\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.917144 0.507282 0.249804 Pt\n0.492718 0.082856 0.250196 Pt\n",
"nsites": 22,
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"elements": [
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"As",
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],
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"formula_full": "Ba2 As12 Pt8",
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"updated_at": "2021-11-28T01:36:10.484000Z",
"spacegroup": 15
},
{
"id": "mp-567950",
"created_at": "2022-09-04T14:43:54.228796Z",
"structure_string": "U22 Ni32\n1.0\n9.284881 -0.013580 2.510144\n1.918177 9.084592 2.510145\n-0.016771 -0.013580 9.618189\nU Ni\n22 32\ndirect\n0.884682 0.413567 0.577245 U\n0.586433 0.422755 0.115318 U\n0.427989 0.427989 0.427989 U\n0.413043 0.947550 0.125699 U\n0.572011 0.572011 0.572011 U\n0.586957 0.052450 0.874301 U\n0.721032 0.145883 0.056990 U\n0.422755 0.115318 0.586433 U\n0.947550 0.125699 0.413043 U\n0.874301 0.586957 0.052450 U\n0.193816 0.193816 0.193816 U\n0.413567 0.577245 0.884682 U\n0.125699 0.413043 0.947550 U\n0.145883 0.056990 0.721032 U\n0.115318 0.586433 0.422755 U\n0.052450 0.874301 0.586957 U\n0.577245 0.884682 0.413567 U\n0.806184 0.806184 0.806184 U\n0.854117 0.943010 0.278968 U\n0.056990 0.721032 0.145883 U\n0.278968 0.854117 0.943010 U\n0.943010 0.278968 0.854117 U\n0.845196 0.112390 0.721013 Ni\n0.992127 0.574089 0.727342 Ni\n0.648523 0.334006 0.813598 Ni\n0.186402 0.351477 0.665994 Ni\n0.558710 0.817284 0.724884 Ni\n0.887610 0.278987 0.154804 Ni\n0.724884 0.558710 0.817284 Ni\n0.813598 0.648523 0.334006 Ni\n0.743102 0.414637 0.348014 Ni\n0.665994 0.186402 0.351477 Ni\n0.414637 0.348014 0.743102 Ni\n0.425911 0.272658 0.007873 Ni\n0.721013 0.845196 0.112390 Ni\n0.061636 0.061636 0.061636 Ni\n0.727342 0.992127 0.574089 Ni\n0.272658 0.007873 0.425911 Ni\n0.007873 0.425911 0.272658 Ni\n0.938364 0.938364 0.938364 Ni\n0.574089 0.727342 0.992127 Ni\n0.334006 0.813598 0.648523 Ni\n0.817284 0.724884 0.558710 Ni\n0.441290 0.182716 0.275116 Ni\n0.351477 0.665994 0.186402 Ni\n0.182716 0.275116 0.441290 Ni\n0.348014 0.743102 0.414637 Ni\n0.585363 0.651986 0.256898 Ni\n0.275116 0.441290 0.182716 Ni\n0.256898 0.585363 0.651986 Ni\n0.112390 0.721013 0.845196 Ni\n0.154804 0.887610 0.278987 Ni\n0.651986 0.256898 0.585363 Ni\n0.278987 0.154804 0.887610 Ni\n",
"nsites": 54,
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"volume": 812.1727133701515,
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"formula_full": "U22 Ni32",
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