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{
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{
"id": "jvasp-30611",
"created_at": "2022-09-04T14:37:14.191131Z",
"updated_at": "2022-09-04T14:37:14.191141Z",
"structure_string": "Mg2 Mo3 O8\n1.0\n4.644040 0.005002 -1.441210\n-0.833481 4.953680 -2.668548\n0.036186 0.088808 6.215798\nMg Mo O\n2 3 8\ndirect\n0.665531 0.734407 0.468812 Mg\n0.334469 0.265594 0.531188 Mg\n0.500000 0.999999 -0.000000 Mo\n0.999999 0.723778 -0.000000 Mo\n0.999999 0.276221 -0.000000 Mo\n0.097411 0.383354 0.766710 O\n0.902590 0.616645 0.233290 O\n0.060865 0.883844 0.767689 O\n0.939136 0.116155 0.232310 O\n0.417504 0.362173 0.239330 O\n0.417504 0.877156 0.239329 O\n0.582498 0.122843 0.760671 O\n0.582498 0.637827 0.760671 O\n",
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{
"id": "jvasp-56780",
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"updated_at": "2022-09-04T14:37:14.225039Z",
"structure_string": "Sr3 Li4 Ge2 N6\n1.0\n5.895132 -0.004691 -0.076474\n-2.682406 5.249506 -0.076474\n-0.008304 -0.013556 6.331062\nSr Li Ge N\n3 4 2 6\ndirect\n0.811061 0.188939 0.500001 Sr\n0.188939 0.811062 0.500001 Sr\n0.000000 0.000000 0.000000 Sr\n0.182621 0.543512 0.118158 Li\n0.817379 0.456488 0.881844 Li\n0.456488 0.817379 0.881844 Li\n0.543512 0.182621 0.118158 Li\n0.610948 0.610949 0.318630 Ge\n0.389051 0.389051 0.681371 Ge\n0.453990 0.139861 0.803361 N\n0.546010 0.860139 0.196640 N\n0.297020 0.297020 0.367574 N\n0.702980 0.702980 0.632427 N\n0.139862 0.453990 0.803361 N\n0.860138 0.546011 0.196640 N\n",
"nsites": 15,
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],
"chemical_system": "Ge-Li-N-Sr",
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"density_atomic": 0.07659606608392178,
"volume": 195.83251160138417,
"volume_molar": 7.862206334985789,
"formula_full": "Sr3 Li4 Ge2 N6",
"formula_reduced": "Sr3Li4(GeN3)2",
"formula_anonymous": "A2B3C4D6",
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"spacegroup": 12
},
{
"id": "jvasp-11194",
"created_at": "2022-09-04T14:37:14.320962Z",
"updated_at": "2022-09-04T14:37:14.320983Z",
"structure_string": "K6 Ge2 Se6\n1.0\n7.580819 0.010392 -2.024080\n-3.257610 6.845209 -2.024080\n0.008233 0.013057 8.431753\nK Ge Se\n6 2 6\ndirect\n0.500000 -0.000000 -0.000000 K\n0.000000 0.500000 0.000000 K\n0.210134 0.210134 0.680795 K\n0.789866 0.789866 0.319205 K\n0.660212 0.339788 0.500000 K\n0.339787 0.660213 0.500000 K\n0.117606 0.117606 0.152759 Ge\n0.882394 0.882395 0.847241 Ge\n0.374190 0.374190 0.132197 Se\n0.625810 0.625811 0.867803 Se\n0.946410 0.252703 0.304978 Se\n0.747296 0.053590 0.695022 Se\n0.053590 0.747297 0.695022 Se\n0.252703 0.946410 0.304978 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Ge",
"Se"
],
"chemical_system": "Ge-K-Se",
"density": 3.2345792276708956,
"density_atomic": 0.03194678534089706,
"volume": 438.22875605821076,
"volume_molar": 18.850537529016062,
"formula_full": "K6 Ge2 Se6",
"formula_reduced": "K3GeSe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.2050614357142856,
"spacegroup": 12
},
{
"id": "jvasp-10165",
"created_at": "2022-09-04T14:37:14.350326Z",
"updated_at": "2022-09-04T14:37:14.350340Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n3.394785 -0.000123 -0.000244\n-1.697146 6.489274 -0.039858\n-1.696940 -2.635635 9.637795\nMg Bi O\n2 4 8\ndirect\n0.490218 0.733389 0.239100 Mg\n0.490255 0.233549 0.739020 Mg\n0.692202 0.296949 0.079554 Bi\n0.692327 0.797070 0.579689 Bi\n0.288108 0.169867 0.398426 Bi\n0.288239 0.669988 0.898562 Bi\n0.655520 0.552507 0.750627 O\n0.655361 0.052294 0.250525 O\n0.325073 0.914643 0.727589 O\n0.324918 0.414429 0.227487 O\n0.110748 0.325656 0.887900 O\n0.110697 0.825559 0.387900 O\n0.869692 0.641277 0.090213 O\n0.869741 0.141377 0.590213 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.932526368061699,
"density_atomic": 0.06605169022917987,
"volume": 211.95521191697188,
"volume_molar": 9.117315149854528,
"formula_full": "Mg2 Bi4 O8",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4722159499999996,
"spacegroup": 12
},
{
"id": "jvasp-80979",
"created_at": "2022-09-04T14:37:14.392112Z",
"updated_at": "2022-09-04T14:37:14.392127Z",
"structure_string": "Li1 Os2 W1\n1.0\n-10.618816 -0.032543 -1.730215\n-7.250724 -1.255835 0.817380\n-5.074013 2.819757 -1.038427\nLi Os W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.736848 0.031797 -0.014134 Os\n0.263154 -0.031799 0.014135 Os\n0.500001 -0.000001 0.000000 W\n",
"nsites": 4,
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"elements": [
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"W"
],
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"density": 16.523752468593322,
"density_atomic": 0.06967872634047938,
"volume": 57.406330598730065,
"volume_molar": 8.642725084516188,
"formula_full": "Li1 Os2 W1",
"formula_reduced": "LiOs2W",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-81708",
"created_at": "2022-09-04T14:37:14.437760Z",
"updated_at": "2022-09-04T14:37:14.437782Z",
"structure_string": "Hf2 Zn1 Hg1\n1.0\n-8.144034 -2.185896 -8.271515\n-4.841590 -0.836883 -1.037775\n-3.939727 1.713968 -2.599846\nHf Zn Hg\n2 1 1\ndirect\n0.770375 -0.022502 -0.022502 Hf\n0.229627 0.022501 0.022501 Hf\n0.000000 0.000000 0.000000 Zn\n0.500001 -0.000001 -0.000001 Hg\n",
"nsites": 4,
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"Zn",
"Hg"
],
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"density": 12.572101517679593,
"density_atomic": 0.048612210051793225,
"volume": 82.28385411274768,
"volume_molar": 12.388123793556785,
"formula_full": "Hf2 Zn1 Hg1",
"formula_reduced": "Hf2ZnHg",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-80135",
"created_at": "2022-09-04T14:37:14.484495Z",
"updated_at": "2022-09-04T14:37:14.484515Z",
"structure_string": "Na1 Cd1 In2\n1.0\n-12.861880 2.547448 -3.265845\n-8.911538 1.381506 0.633775\n-7.894575 4.257913 -1.127657\nNa Cd In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.499999 0.000001 0.000000 Cd\n0.776166 -0.016592 -0.016592 In\n0.223833 0.016593 0.016593 In\n",
"nsites": 4,
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"elements": [
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"Cd",
"In"
],
"chemical_system": "Cd-In-Na",
"density": 5.78933738287755,
"density_atomic": 0.03820349901477952,
"volume": 104.7024514286649,
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"formula_full": "Na1 Cd1 In2",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-80140",
"created_at": "2022-09-04T14:37:14.486892Z",
"updated_at": "2022-09-04T14:37:14.486916Z",
"structure_string": "Li2 Hg1 Pt1\n1.0\n-10.690855 0.431254 -2.258529\n-7.352498 -0.997813 0.608013\n-5.237294 3.126353 -1.347151\nLi Hg Pt\n2 1 1\ndirect\n0.773574 0.005016 0.963572 Li\n0.226427 0.994981 0.036425 Li\n0.500001 -0.000001 -0.000001 Hg\n0.000001 -0.000000 -0.000000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.622200003497166,
"density_atomic": 0.062475835904285154,
"volume": 64.02475360438746,
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"formula_full": "Li2 Hg1 Pt1",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-24638",
"created_at": "2022-09-04T14:37:14.641117Z",
"updated_at": "2022-09-04T14:37:14.641136Z",
"structure_string": "Nb2 Al2 O8\n1.0\n3.804572 0.000000 0.000000\n-1.902286 5.858815 -1.852397\n0.000000 -0.033356 6.565952\nNb Al O\n2 2 8\ndirect\n0.104661 0.209321 0.237300 Nb\n0.895337 0.790678 0.762699 Nb\n0.798203 0.596407 0.175849 Al\n0.201795 0.403591 0.824150 Al\n0.355953 0.711907 0.796099 O\n0.644045 0.288091 0.203900 O\n0.736543 0.473088 0.858744 O\n0.263454 0.526910 0.141255 O\n0.859768 0.719537 0.471497 O\n0.140230 0.280461 0.528501 O\n0.942096 0.884195 0.136454 O\n0.057902 0.115803 0.863544 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.1793760770716695,
"density_atomic": 0.08212324023801622,
"volume": 146.12185253797378,
"volume_molar": 7.333053034130345,
"formula_full": "Nb2 Al2 O8",
"formula_reduced": "NbAlO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.613706033333333,
"spacegroup": 12
},
{
"id": "jvasp-102812",
"created_at": "2022-09-04T14:37:14.714449Z",
"updated_at": "2022-09-04T14:37:14.714469Z",
"structure_string": "Y2 Mg2 Se6\n1.0\n6.913099 0.059370 2.091139\n-3.226581 6.114216 2.091139\n0.041449 0.069412 6.482840\nY Mg Se\n2 2 6\ndirect\n0.772381 0.772381 0.206369 Y\n0.227620 0.227620 0.793631 Y\n0.329781 0.670220 -0.000000 Mg\n0.670220 0.329781 0.000000 Mg\n0.188994 0.879157 0.222574 Se\n0.811007 0.120844 0.777426 Se\n0.120844 0.811007 0.777426 Se\n0.879156 0.188993 0.222574 Se\n0.593711 0.593711 0.701190 Se\n0.406289 0.406289 0.298810 Se\n",
"nsites": 10,
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],
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"density": 4.254796641791996,
"density_atomic": 0.036594764317464244,
"volume": 273.2631343994656,
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"formula_full": "Y2 Mg2 Se6",
"formula_reduced": "YMgSe3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-9424",
"created_at": "2022-09-04T14:37:14.728935Z",
"updated_at": "2022-09-04T14:37:14.728945Z",
"structure_string": "Hf2 Cu4 Te6\n1.0\n4.008784 -0.000000 -0.805014\n-0.189083 7.250100 -0.941588\n0.002955 -0.073299 10.398642\nHf Cu Te\n2 4 6\ndirect\n0.645792 0.055809 0.291585 Hf\n0.354209 0.944191 0.708415 Hf\n0.712762 0.428335 0.425525 Cu\n0.287239 0.571665 0.574475 Cu\n0.048101 0.150443 0.096201 Cu\n0.951900 0.849557 0.903799 Cu\n0.751123 0.786906 0.502245 Te\n0.916981 0.179729 0.833963 Te\n0.582691 0.366933 0.165383 Te\n0.248878 0.213094 0.497755 Te\n0.417310 0.633067 0.834617 Te\n0.083019 0.820270 0.166037 Te\n",
"nsites": 12,
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],
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"density": 7.571193067001888,
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"volume": 301.9564271121911,
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"formula_full": "Hf2 Cu4 Te6",
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{
"id": "jvasp-51413",
"created_at": "2022-09-04T14:37:15.119811Z",
"updated_at": "2022-09-04T14:37:15.119840Z",
"structure_string": "In1 Ag1 S2\n1.0\n0.622339 5.806461 18.957431\n-1.679941 3.081281 6.849287\n-1.154164 -4.536037 -8.950930\nIn Ag S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 Ag\n0.482602 -0.202603 -0.000000 S\n0.517398 0.202602 0.000000 S\n",
"nsites": 4,
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}
]
}