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{
"id": "jvasp-89325",
"created_at": "2022-09-04T14:36:08.810291Z",
"updated_at": "2022-09-04T14:36:08.810299Z",
"structure_string": "Li1 Ga1 As2 O7\n1.0\n4.712508 -0.006148 -0.732247\n-0.999712 5.109465 -1.092658\n-0.010023 0.001477 5.319786\nLi Ga As O\n1 1 2 7\ndirect\n0.499999 0.248561 0.751442 Li\n0.500000 0.624433 0.375567 Ga\n0.906107 0.180637 0.251052 As\n0.093896 0.748948 0.819364 As\n0.659938 0.354430 0.139161 O\n0.340063 0.860837 0.645569 O\n0.230445 0.614746 0.060599 O\n0.769558 0.939398 0.385253 O\n0.772731 0.545238 0.660980 O\n0.227269 0.339019 0.454762 O\n0.000001 0.054430 0.945571 O\n",
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{
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"structure_string": "Ba4 Sr1 Co1\n1.0\n-0.000000 5.270678 5.270678\n5.270678 -0.000000 5.270678\n5.270678 5.270678 -0.000000\nBa Sr Co\n4 1 1\ndirect\n0.129740 0.623420 0.623420 Ba\n0.623420 0.623420 0.623420 Ba\n0.623420 0.129740 0.623420 Ba\n0.623420 0.623420 0.129740 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Co\n",
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"volume": 292.83936069303144,
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"formula_full": "Ba4 Sr1 Co1",
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"spacegroup": 216
},
{
"id": "jvasp-69657",
"created_at": "2022-09-04T14:36:08.802376Z",
"updated_at": "2022-09-04T14:36:08.802414Z",
"structure_string": "Be2 Si1 Pt1\n1.0\n-1.794230 1.794230 3.545639\n1.794230 -1.794230 3.545639\n1.794230 1.794230 -3.545639\nBe Si Pt\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.250000 0.500000 Si\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.772121082847741,
"density_atomic": 0.08760910757319859,
"volume": 45.657353565186654,
"volume_molar": 6.873875247466047,
"formula_full": "Be2 Si1 Pt1",
"formula_reduced": "Be2SiPt",
"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-67792",
"created_at": "2022-09-04T14:36:08.792707Z",
"updated_at": "2022-09-04T14:36:08.792721Z",
"structure_string": "Be2 Ga1 Cl1\n1.0\n4.685666 0.000000 -0.000000\n0.000000 4.685666 0.000000\n0.000000 0.000000 2.716996\nBe Ga Cl\n2 1 1\ndirect\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.000000 0.000000 0.500001 Ga\n0.500000 0.500000 0.500001 Cl\n",
"nsites": 4,
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"elements": [
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"Ga",
"Cl"
],
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"density": 3.4294891463791504,
"density_atomic": 0.06705456286322231,
"volume": 59.65291292941821,
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"formula_full": "Be2 Ga1 Cl1",
"formula_reduced": "Be2GaCl",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-93202",
"created_at": "2022-09-04T14:36:08.791382Z",
"updated_at": "2022-09-04T14:36:08.791405Z",
"structure_string": "Mg6 Ti1 B1\n1.0\n6.670008 0.610803 0.000000\n-2.806033 4.860192 0.000000\n0.000000 0.000000 4.451564\nMg Ti B\n6 1 1\ndirect\n0.618702 0.310482 0.250000 Mg\n0.618702 0.808217 0.250000 Mg\n0.325781 0.160132 0.749999 Mg\n0.325781 0.665649 0.749999 Mg\n0.831778 0.165889 0.749999 Mg\n0.909258 0.704628 0.749999 Mg\n0.130270 0.315134 0.250000 Ti\n0.239731 0.869865 0.250000 B\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.235074490297291,
"density_atomic": 0.05265293560860996,
"volume": 151.93834697968515,
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"formula_full": "Mg6 Ti1 B1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-68937",
"created_at": "2022-09-04T14:36:08.787605Z",
"updated_at": "2022-09-04T14:36:08.787627Z",
"structure_string": "Ba1 Sn1 Pb2\n1.0\n4.271612 0.000000 -0.000000\n0.000000 4.271612 -0.000000\n-0.000000 0.000000 7.454046\nBa Sn Pb\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.294174 Pb\n0.000000 0.000000 0.705827 Pb\n",
"nsites": 4,
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"elements": [
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],
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"volume": 136.01151065824462,
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"formula_full": "Ba1 Sn1 Pb2",
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"spacegroup": 123
},
{
"id": "jvasp-74243",
"created_at": "2022-09-04T14:36:08.787125Z",
"updated_at": "2022-09-04T14:36:08.787151Z",
"structure_string": "Sc1 Be1 Bi1\n1.0\n2.035537 -3.525653 0.000000\n2.035537 3.525653 -0.000000\n-0.000000 -0.000000 4.273699\nSc Be Bi\n1 1 1\ndirect\n0.333334 0.666667 0.722658 Sc\n0.000000 0.000000 0.027779 Be\n0.666667 0.333334 0.249564 Bi\n",
"nsites": 3,
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"elements": [
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],
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"density": 7.118152551374761,
"density_atomic": 0.0489067451708003,
"volume": 61.34123196141758,
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"formula_full": "Sc1 Be1 Bi1",
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"spacegroup": 156
},
{
"id": "jvasp-67731",
"created_at": "2022-09-04T14:36:08.782645Z",
"updated_at": "2022-09-04T14:36:08.782668Z",
"structure_string": "Sc1 Be1 Tc2\n1.0\n-2.165865 2.165865 3.062894\n2.165865 -2.165865 3.062894\n2.165865 2.165865 -3.062894\nSc Be Tc\n1 1 2\ndirect\n0.749999 0.250000 0.499999 Sc\n0.499999 0.499999 0.000000 Be\n0.000000 0.000000 0.000000 Tc\n0.250000 0.749999 0.499999 Tc\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.222356993150681,
"density_atomic": 0.06959936326394418,
"volume": 57.471790148864656,
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"formula_full": "Sc1 Be1 Tc2",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-97422",
"created_at": "2022-09-04T14:36:08.780748Z",
"updated_at": "2022-09-04T14:36:08.780758Z",
"structure_string": "Si12 O24\n1.0\n5.007229 0.000000 0.000000\n-0.000000 10.892798 -2.390986\n0.000000 0.133602 11.151324\nSi O\n12 24\ndirect\n0.230471 0.994342 0.417524 Si\n0.148233 0.380311 0.619689 Si\n0.230471 0.582475 0.005658 Si\n0.229477 0.246171 0.343213 Si\n0.648233 0.619689 0.380310 Si\n0.648090 0.275176 0.724823 Si\n0.730471 0.417525 0.994341 Si\n0.729477 0.753829 0.656786 Si\n0.729477 0.343213 0.246170 Si\n0.730471 0.005658 0.582475 Si\n0.148090 0.724824 0.275176 Si\n0.229477 0.656787 0.753829 Si\n0.033435 0.292580 0.245743 O\n0.036745 0.988046 0.533408 O\n0.033435 0.754257 0.707420 O\n0.205526 0.870178 0.314265 O\n0.146900 0.108854 0.356195 O\n0.533436 0.707420 0.754257 O\n0.536745 0.011954 0.466591 O\n0.646900 0.891146 0.643804 O\n0.837836 0.696444 0.303556 O\n0.206489 0.340332 0.474564 O\n0.837756 0.351980 0.648019 O\n0.706489 0.474564 0.340331 O\n0.337756 0.648020 0.351980 O\n0.706489 0.659668 0.525436 O\n0.646900 0.356195 0.108854 O\n0.146900 0.643805 0.891146 O\n0.533436 0.245743 0.292580 O\n0.337836 0.303556 0.696443 O\n0.206489 0.525436 0.659668 O\n0.705526 0.314265 0.870178 O\n0.036745 0.466591 0.011954 O\n0.705526 0.129822 0.685735 O\n0.536745 0.533408 0.988045 O\n0.205526 0.685735 0.129822 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.9633033113620881,
"density_atomic": 0.059033502427501744,
"volume": 609.8232108828562,
"volume_molar": 10.20122559625479,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
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"spacegroup": 36
},
{
"id": "jvasp-91430",
"created_at": "2022-09-04T14:36:08.780661Z",
"updated_at": "2022-09-04T14:36:08.780690Z",
"structure_string": "Na12 Be6 Ge12 O36\n1.0\n0.000000 -7.177156 -0.000000\n10.839808 -3.588578 -0.000000\n0.000000 -3.588578 10.846861\nNa Be Ge O\n12 6 12 36\ndirect\n0.742296 0.500000 0.515409 Na\n0.506912 0.685241 0.328920 Na\n0.728929 0.185241 0.828920 Na\n0.442152 0.814759 0.828920 Na\n0.791184 0.344043 0.051751 Na\n0.157067 0.655957 0.051751 Na\n0.164170 0.314759 0.328920 Na\n0.063024 0.844043 0.551751 Na\n0.857870 -0.000000 0.284262 Na\n0.107869 0.500000 0.784262 Na\n0.492296 -0.000000 0.015409 Na\n0.385227 0.155957 0.551751 Na\n0.633726 -0.000000 0.732548 Be\n0.883726 0.500000 0.232548 Be\n0.994622 0.337637 0.644210 Be\n0.582259 0.162363 0.144210 Be\n0.273532 0.837637 0.144210 Be\n0.361169 0.662363 0.644210 Be\n0.668158 0.297196 0.343224 Ge\n0.296269 0.369990 0.027264 Ge\n0.676467 0.630010 0.027264 Ge\n0.916260 0.130010 0.527264 Ge\n0.556478 0.869990 0.527264 Ge\n0.988619 0.702804 0.343224 Ge\n0.215354 0.202804 0.843224 Ge\n0.941423 0.797196 0.843224 Ge\n0.346284 -0.000000 0.307433 Ge\n0.596285 0.500000 0.807433 Ge\n0.000153 -0.000000 0.999697 Ge\n0.250153 0.500000 0.499697 Ge\n0.131930 0.459302 0.156860 O\n0.408935 0.864365 0.224908 O\n0.366157 0.135635 0.224908 O\n0.523301 0.635636 0.724908 O\n0.751792 0.364365 0.724908 O\n0.433446 0.733184 0.035420 O\n0.531135 0.266816 0.035420 O\n0.399005 0.529046 0.581646 O\n0.047951 0.233184 0.535420 O\n0.711211 0.540698 0.156860 O\n0.019350 0.470954 0.581646 O\n0.178052 0.970954 0.081646 O\n0.740303 0.029046 0.081646 O\n0.844284 0.610700 0.329208 O\n0.826509 0.389300 0.329208 O\n0.416631 0.766816 0.535420 O\n0.841232 0.040698 0.656860 O\n0.507436 0.983178 0.406988 O\n0.139094 0.308611 0.970164 O\n0.740614 0.516822 0.906988 O\n0.352399 0.483178 0.906988 O\n0.704984 0.889300 0.829208 O\n0.085576 0.016822 0.406988 O\n0.110937 0.709027 0.714943 O\n0.174120 0.290973 0.714943 O\n0.069963 0.790973 0.214943 O\n0.715095 0.209027 0.214943 O\n0.088992 0.869164 0.897623 O\n0.013386 0.130836 0.897623 O\n0.208155 0.630836 0.397623 O\n0.394222 0.369164 0.397623 O\n0.832131 0.808611 0.470164 O\n0.697706 0.191390 0.470164 O\n0.890742 0.691390 0.970164 O\n0.501910 0.959302 0.656860 O\n0.465809 0.110700 0.829208 O\n",
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],
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"density": 3.4978986324439867,
"density_atomic": 0.07821064813142116,
"volume": 843.874863293512,
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"formula_full": "Na12 Be6 Ge12 O36",
"formula_reduced": "Na2Be(GeO3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-98114",
"created_at": "2022-09-04T14:36:08.780433Z",
"updated_at": "2022-09-04T14:36:08.780455Z",
"structure_string": "Sr4 Co2 Se4 Cl4 O12\n1.0\n5.377288 0.000000 -0.250177\n0.000000 6.439534 0.000000\n-0.054835 0.000000 12.280490\nSr Co Se Cl O\n4 2 4 4 12\ndirect\n0.012385 0.302838 0.234444 Sr\n0.987614 0.697162 0.765556 Sr\n0.487614 0.802838 0.265556 Sr\n0.512385 0.197162 0.734444 Sr\n-0.000000 0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.992746 0.763863 0.072093 Se\n0.492745 0.736136 0.572093 Se\n0.507254 0.263863 0.427906 Se\n0.007254 0.236137 0.927907 Se\n0.049087 0.330918 0.605052 Cl\n0.549087 0.169082 0.105052 Cl\n0.450912 0.830918 0.894948 Cl\n0.950913 0.669081 0.394948 Cl\n0.222150 0.573718 0.103533 O\n0.257034 0.377833 0.878785 O\n0.437776 0.429961 0.322612 O\n0.742965 0.622166 0.121215 O\n0.242964 0.877833 0.621215 O\n0.722150 0.926281 0.603533 O\n0.777849 0.426281 0.896466 O\n0.562224 0.570039 0.677388 O\n0.277850 0.073718 0.396467 O\n0.937775 0.070039 0.822612 O\n0.757035 0.122166 0.378785 O\n0.062224 0.929960 0.177388 O\n",
"nsites": 26,
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"elements": [
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],
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"volume": 425.15099781820925,
"volume_molar": 9.84738135813734,
"formula_full": "Sr4 Co2 Se4 Cl4 O12",
"formula_reduced": "Sr2CoSe2(ClO3)2",
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{
"id": "jvasp-85865",
"created_at": "2022-09-04T14:36:08.774105Z",
"updated_at": "2022-09-04T14:36:08.774143Z",
"structure_string": "Ga4 Pd8\n1.0\n4.084088 -0.000000 0.000000\n0.000000 5.603930 0.000000\n0.000000 0.000000 7.870050\nGa Pd\n4 8\ndirect\n0.750000 0.706926 0.891538 Ga\n0.250000 0.293074 0.108462 Ga\n0.750000 0.206926 0.608462 Ga\n0.250000 0.793074 0.391538 Ga\n0.750000 0.662579 0.566525 Pd\n0.250000 0.337421 0.433475 Pd\n0.750000 0.162579 0.933475 Pd\n0.250000 0.837421 0.066525 Pd\n0.750000 0.541232 0.206092 Pd\n0.250000 0.458768 0.793908 Pd\n0.750000 0.041232 0.293908 Pd\n0.250000 0.958768 0.706092 Pd\n",
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"volume": 180.12138784932412,
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}
]
}