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{
"id": "jvasp-38165",
"created_at": "2022-09-04T14:38:11.362617Z",
"updated_at": "2022-09-04T14:38:11.362644Z",
"structure_string": "K3 Tm1\n1.0\n5.983940 -0.000000 0.000000\n-0.000000 5.983940 -0.000000\n0.000000 -0.000000 5.983940\nK Tm\n3 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Tm\n",
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{
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"created_at": "2022-09-04T14:38:11.361352Z",
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"structure_string": "Sm2 Cu2 Se2 F2\n1.0\n3.724929 0.000000 0.000000\n0.000000 3.724929 -0.000000\n-0.000000 -0.000000 11.297543\nSm Cu Se F\n2 2 2 2\ndirect\n0.000000 0.500000 0.142842 Sm\n0.500000 0.000000 0.857158 Sm\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.251424 Se\n0.000000 0.500000 0.748576 Se\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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{
"id": "jvasp-10039",
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"updated_at": "2022-09-04T14:38:11.355434Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n6.802713 -0.023364 0.033924\n-3.211122 5.994765 -0.040823\n-3.282825 -2.087606 5.597668\nMg Sb O\n2 4 8\ndirect\n0.249800 0.124773 0.875016 Mg\n0.750193 0.875449 0.124760 Mg\n0.065986 0.587105 0.005007 Sb\n0.582236 0.995156 0.559979 Sb\n0.435112 0.439538 0.522970 Sb\n0.916721 0.478209 0.412114 Sb\n0.002627 0.246410 0.293125 O\n0.953148 0.707280 0.209092 O\n0.498442 0.790411 0.243844 O\n0.525388 0.254047 0.219450 O\n0.465881 0.271201 0.746128 O\n0.973755 0.194160 0.728005 O\n0.546397 0.756391 0.754072 O\n0.034311 0.779861 0.806436 O\n",
"nsites": 14,
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"density_atomic": 0.06135807730826723,
"volume": 228.16881842080923,
"volume_molar": 9.814748154092813,
"formula_full": "Mg2 Sb4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-10740",
"created_at": "2022-09-04T14:38:11.351524Z",
"updated_at": "2022-09-04T14:38:11.351556Z",
"structure_string": "Ti4 S8\n1.0\n6.906545 0.002412 -0.001146\n-0.002157 6.906543 -0.000249\n-3.451527 -3.454449 4.884872\nTi S\n4 8\ndirect\n-0.000000 0.500053 0.499928 Ti\n0.000074 0.499972 0.999901 Ti\n0.000062 0.000115 0.500062 Ti\n0.500163 0.500069 0.000087 Ti\n0.246670 0.748839 0.497783 S\n0.751092 0.253330 0.002288 S\n0.751053 0.748893 0.002243 S\n0.751044 0.748815 0.497690 S\n0.248883 0.251064 0.502233 S\n0.248806 0.251055 -0.002297 S\n0.248816 0.746670 -0.002228 S\n0.753330 0.251115 0.502299 S\n",
"nsites": 12,
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"elements": [
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"density": 3.193027679668163,
"density_atomic": 0.05150726040210797,
"volume": 232.97686396671355,
"volume_molar": 11.691828905257674,
"formula_full": "Ti4 S8",
"formula_reduced": "TiS2",
"formula_anonymous": "AB2",
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"spacegroup": 227
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{
"id": "jvasp-17806",
"created_at": "2022-09-04T14:38:11.346101Z",
"updated_at": "2022-09-04T14:38:11.346127Z",
"structure_string": "Ce1 Fe1 Ge3\n1.0\n3.996110 -0.000000 -1.595134\n-0.636733 3.945055 -1.595134\n0.009247 0.010858 5.826232\nCe Fe Ge\n1 1 3\ndirect\n0.326011 0.326011 0.652022 Ce\n0.000386 0.000386 0.000771 Fe\n0.589242 0.089241 0.178483 Ge\n0.773522 0.773522 0.547044 Ge\n0.089242 0.589242 0.178483 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.054354772342183055,
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"formula_full": "Ce1 Fe1 Ge3",
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{
"id": "jvasp-43691",
"created_at": "2022-09-04T14:38:11.343009Z",
"updated_at": "2022-09-04T14:38:11.343032Z",
"structure_string": "V3 Cu1 O8\n1.0\n6.172470 -0.058811 0.066577\n-5.021649 3.589690 -0.066577\n-1.753955 0.571667 6.297497\nV Cu O\n3 1 8\ndirect\n0.401142 0.598859 0.283562 V\n0.601907 0.398095 0.723240 V\n0.302467 0.697535 0.715674 V\n0.705016 0.294985 0.296795 Cu\n0.130670 0.869331 0.683467 O\n0.245288 0.754713 0.361133 O\n0.361306 0.638696 0.988769 O\n0.439978 0.560024 0.633068 O\n0.551703 0.448298 0.358782 O\n0.619948 0.380054 0.978051 O\n0.768462 0.231540 0.688624 O\n0.872123 0.127878 0.288840 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.1397697400422,
"density_atomic": 0.08687372556722615,
"volume": 138.13152275498936,
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"formula_full": "V3 Cu1 O8",
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"spacegroup": 8
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{
"id": "jvasp-14403",
"created_at": "2022-09-04T14:38:11.342100Z",
"updated_at": "2022-09-04T14:38:11.342124Z",
"structure_string": "Mn4 Sb2\n1.0\n2.252318 -3.901130 -0.000000\n2.252318 3.901130 -0.000000\n-0.000000 0.000000 5.443679\nMn Sb\n4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 6,
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"volume": 95.66269996919891,
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"formula_full": "Mn4 Sb2",
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"spacegroup": 194
},
{
"id": "jvasp-18213",
"created_at": "2022-09-04T14:38:11.341604Z",
"updated_at": "2022-09-04T14:38:11.341625Z",
"structure_string": "Mn1 Cu2 Sn1 Se4\n1.0\n5.282240 -0.000000 -2.374153\n-1.067085 5.173335 -2.374153\n-0.007097 -0.008710 7.047501\nMn Cu Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250001 0.750001 0.500001 Cu\n0.750000 0.250000 0.500000 Cu\n0.500001 0.500000 0.000001 Sn\n0.374395 0.374395 0.270970 Se\n0.625605 0.103425 0.729030 Se\n0.103425 0.625606 0.729031 Se\n0.896576 0.896576 0.270971 Se\n",
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"volume": 192.3671653937932,
"volume_molar": 14.480776845045293,
"formula_full": "Mn1 Cu2 Sn1 Se4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-9254",
"created_at": "2022-09-04T14:38:11.337888Z",
"updated_at": "2022-09-04T14:38:11.337907Z",
"structure_string": "Ca4 Ti4 O8\n1.0\n3.014439 -0.008686 0.018296\n-1.482502 8.155186 -0.146497\n-0.052057 -0.630652 8.303838\nCa Ti O\n4 4 8\ndirect\n0.731092 0.962220 0.326682 Ca\n0.268908 0.037780 0.673319 Ca\n0.876389 0.252941 0.059577 Ca\n0.123612 0.747059 0.940423 Ca\n0.584283 0.668307 0.597260 Ti\n0.050341 0.600848 0.278467 Ti\n0.949659 0.399152 0.721533 Ti\n0.415717 0.331693 0.402740 Ti\n0.852215 0.204340 0.532988 O\n0.529749 0.559248 0.805120 O\n0.470252 0.440753 0.194881 O\n0.147785 0.795661 0.467012 O\n0.686562 0.873075 0.774593 O\n0.618039 0.736066 0.159014 O\n0.313438 0.126925 0.225407 O\n0.381962 0.263935 0.840987 O\n",
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"formula_full": "Ca4 Ti4 O8",
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{
"id": "jvasp-12763",
"created_at": "2022-09-04T14:38:11.336328Z",
"updated_at": "2022-09-04T14:38:11.336361Z",
"structure_string": "Li7 Sb1 O6\n1.0\n4.816933 -0.087847 3.308021\n1.694703 4.509827 3.308021\n-0.129359 -0.087847 5.842012\nLi Sb O\n7 1 6\ndirect\n0.654006 0.654006 0.654007 Li\n0.121332 0.725183 0.499449 Li\n0.725182 0.499448 0.121333 Li\n0.499448 0.121332 0.725183 Li\n0.935189 0.234356 0.487250 Li\n0.234356 0.487250 0.935189 Li\n0.487249 0.935189 0.234356 Li\n0.001699 0.001699 0.001699 Sb\n0.797940 0.076419 0.378567 O\n0.234745 0.882496 0.641368 O\n0.882495 0.641368 0.234746 O\n0.378566 0.797940 0.076420 O\n0.076420 0.378567 0.797940 O\n0.641368 0.234745 0.882496 O\n",
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"volume": 130.65364263151488,
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"formula_full": "Li7 Sb1 O6",
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"formula_anonymous": "AB6C7",
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"spacegroup": 146
},
{
"id": "jvasp-44485",
"created_at": "2022-09-04T14:38:11.333753Z",
"updated_at": "2022-09-04T14:38:11.333782Z",
"structure_string": "Li4 Cu2 Ni2 O8\n1.0\n5.986012 -0.589268 0.021770\n-0.223823 6.010781 0.021770\n-2.864699 -2.695329 3.933952\nLi Cu Ni O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.499999 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.267974 0.732058 0.015107 O\n0.268456 0.194955 0.481725 O\n0.267941 0.732026 0.484893 O\n0.805045 0.731543 0.018275 O\n0.194955 0.268456 0.981725 O\n0.732058 0.267973 0.515107 O\n0.731544 0.805044 0.518274 O\n0.732025 0.267941 0.984893 O\n",
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"formula_full": "Li4 Cu2 Ni2 O8",
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{
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"created_at": "2022-09-04T14:38:11.329830Z",
"updated_at": "2022-09-04T14:38:11.329859Z",
"structure_string": "Sr2 Mg2 H8\n1.0\n1.978888 6.755274 0.000000\n-1.978888 6.755274 0.000000\n0.000000 0.000000 5.572105\nSr Mg H\n2 2 8\ndirect\n0.848764 0.848764 0.753276 Sr\n0.151235 0.151235 0.253275 Sr\n0.585079 0.585079 0.709302 Mg\n0.414921 0.414921 0.209302 Mg\n0.666685 0.666685 0.985442 H\n0.333315 0.333315 0.485442 H\n0.700739 0.700739 0.506163 H\n0.299261 0.299261 0.006162 H\n0.924846 0.924846 0.179975 H\n0.075154 0.075154 0.679976 H\n0.461628 0.461628 0.866845 H\n0.538371 0.538371 0.366845 H\n",
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}
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}