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{
"id": "jvasp-112570",
"created_at": "2022-09-04T14:38:42.271592Z",
"updated_at": "2022-09-04T14:38:42.271619Z",
"structure_string": "Tm6 Fe4 Ge6\n1.0\n5.627823 0.003729 0.000000\n-4.128242 3.824921 0.000000\n-0.000000 0.000000 13.613871\nTm Fe Ge\n6 4 6\ndirect\n0.641193 0.358807 0.250000 Tm\n0.358807 0.641193 0.750000 Tm\n0.919434 0.080566 0.111215 Tm\n0.080566 0.919434 0.888785 Tm\n0.080566 0.919434 0.611215 Tm\n0.919434 0.080566 0.388785 Tm\n0.785004 0.214996 0.583828 Fe\n0.214996 0.785003 0.416172 Fe\n0.214996 0.785003 0.083828 Fe\n0.785004 0.214996 0.916172 Fe\n0.333942 0.666058 0.250000 Ge\n0.666058 0.333942 0.750000 Ge\n0.622187 0.377813 0.041618 Ge\n0.377813 0.622187 0.958382 Ge\n0.377813 0.622187 0.541618 Ge\n0.622187 0.377813 0.458382 Ge\n",
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{
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"structure_string": "Nb3 Al2 Mo3\n1.0\n5.088484 0.004792 -0.015961\n-0.016026 5.088461 -0.015961\n0.004772 0.004792 5.088506\nNb Al Mo\n3 2 3\ndirect\n0.499999 0.247739 0.752261 Nb\n0.247739 0.752260 0.500001 Nb\n0.752259 0.500000 0.247740 Nb\n0.753057 0.753058 0.753059 Al\n0.246941 0.246942 0.246942 Al\n-0.000001 0.250498 0.749502 Mo\n0.250497 0.749502 0.000000 Mo\n0.749501 -0.000000 0.250499 Mo\n",
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"volume_molar": 9.918132849337617,
"formula_full": "Nb3 Al2 Mo3",
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{
"id": "jvasp-105335",
"created_at": "2022-09-04T14:36:58.232792Z",
"updated_at": "2022-09-04T14:36:58.232813Z",
"structure_string": "Zr2 Zn3 Ga3\n1.0\n4.019139 -0.000000 0.000000\n0.000000 4.063375 0.000000\n-0.000000 -0.000000 8.231361\nZr Zn Ga\n2 3 3\ndirect\n0.000000 0.000000 0.754420 Zr\n0.000000 0.000000 0.245580 Zr\n0.500000 0.000000 0.500000 Zn\n-0.000000 0.500001 -0.000000 Zn\n-0.000000 0.500001 0.500000 Zn\n0.500000 0.500001 0.740786 Ga\n0.500000 0.500001 0.259214 Ga\n0.500000 0.000000 -0.000000 Ga\n",
"nsites": 8,
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"elements": [
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"Zn",
"Ga"
],
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"density_atomic": 0.05951115889277321,
"volume": 134.42857018486808,
"volume_molar": 10.119347147735185,
"formula_full": "Zr2 Zn3 Ga3",
"formula_reduced": "Zr2(ZnGa)3",
"formula_anonymous": "A2B3C3",
"energy_above_hull": 0.314459646875,
"spacegroup": 47
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{
"id": "jvasp-100348",
"created_at": "2022-09-04T14:36:58.212238Z",
"updated_at": "2022-09-04T14:36:58.212261Z",
"structure_string": "Sn2 Pd3 Pt3\n1.0\n4.045784 -0.000000 0.000000\n-0.000000 4.062248 0.000000\n0.000000 0.000000 8.091611\nSn Pd Pt\n2 3 3\ndirect\n0.000000 0.000000 0.252058 Sn\n0.000000 0.000000 0.747941 Sn\n0.499999 0.500000 0.250125 Pd\n0.499999 0.500000 0.749874 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pt\n0.499999 0.000000 0.500000 Pt\n0.499999 0.000000 0.000000 Pt\n",
"nsites": 8,
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"elements": [
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"Pd",
"Pt"
],
"chemical_system": "Pd-Pt-Sn",
"density": 14.258873578123621,
"density_atomic": 0.06015695771459583,
"volume": 132.98544846557238,
"volume_molar": 10.010713621142536,
"formula_full": "Sn2 Pd3 Pt3",
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"formula_anonymous": "A2B3C3",
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},
{
"id": "jvasp-12985",
"created_at": "2022-09-04T14:36:57.941294Z",
"updated_at": "2022-09-04T14:36:57.941317Z",
"structure_string": "Al4 Fe6 Si6\n1.0\n4.628344 -0.001163 -0.000435\n-1.172537 6.233632 -0.005873\n-2.165146 -1.979078 6.894743\nAl Fe Si\n4 6 6\ndirect\n0.414374 0.675499 0.053410 Al\n0.950099 0.357749 0.728839 Al\n0.049900 0.642251 0.271162 Al\n0.585624 0.324501 0.946590 Al\n0.634508 0.972918 0.767174 Fe\n0.365490 0.027082 0.232827 Fe\n0.863685 0.681846 0.943835 Fe\n0.136313 0.318154 0.056166 Fe\n0.958887 0.707425 0.582662 Fe\n0.041111 0.292575 0.417339 Fe\n0.542235 0.411629 0.347508 Si\n0.274551 0.040052 0.531087 Si\n0.457763 0.588371 0.652492 Si\n0.822919 0.024854 0.114270 Si\n0.177079 0.975146 0.885731 Si\n0.725447 0.959948 0.468914 Si\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08046150767696543,
"volume": 198.85284854761042,
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"formula_full": "Al4 Fe6 Si6",
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"formula_anonymous": "A2B3C3",
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"spacegroup": 2
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{
"id": "jvasp-51054",
"created_at": "2022-09-04T14:37:30.631829Z",
"updated_at": "2022-09-04T14:37:30.631843Z",
"structure_string": "Na3 Li3 N2\n1.0\n0.000000 3.563663 0.440875\n3.639833 0.000000 0.000000\n0.000000 -2.158647 -11.686053\nNa Li N\n3 3 2\ndirect\n0.249910 0.000000 0.811915 Na\n0.118298 0.000000 0.181662 Na\n0.910491 0.000000 0.472876 Na\n0.899386 0.000000 -0.038001 Li\n0.423515 0.500000 -0.013559 Li\n0.625165 0.500000 0.687011 Li\n0.482972 0.000000 0.045849 N\n0.790254 0.500000 0.852243 N\n",
"nsites": 8,
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"elements": [
"Na",
"Li",
"N"
],
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"density_atomic": 0.05401120895257099,
"volume": 148.1174029454712,
"volume_molar": 11.149798119290828,
"formula_full": "Na3 Li3 N2",
"formula_reduced": "Na3Li3N2",
"formula_anonymous": "A2B3C3",
"energy_above_hull": 1.4989454375,
"spacegroup": 25
},
{
"id": "jvasp-101081",
"created_at": "2022-09-04T14:37:12.196365Z",
"updated_at": "2022-09-04T14:37:12.196390Z",
"structure_string": "Y2 Mg3 Zn3\n1.0\n4.675627 0.000385 7.061300\n2.126199 4.164225 7.061300\n0.000629 0.000385 8.468969\nY Mg Zn\n2 3 3\ndirect\n0.992903 0.992897 0.992901 Y\n0.506197 0.506194 0.506196 Y\n0.753482 0.753477 0.753481 Mg\n0.247579 0.247578 0.247579 Mg\n0.376536 0.376534 0.376536 Mg\n0.872759 0.872754 0.872757 Zn\n0.119897 0.119896 0.119897 Zn\n0.630659 0.630655 0.630658 Zn\n",
"nsites": 8,
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"elements": [
"Y",
"Mg",
"Zn"
],
"chemical_system": "Mg-Y-Zn",
"density": 4.501863024199588,
"density_atomic": 0.04852556821583647,
"volume": 164.86154194870767,
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"formula_full": "Y2 Mg3 Zn3",
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"formula_anonymous": "A2B3C3",
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},
{
"id": "jvasp-49884",
"created_at": "2022-09-04T14:37:12.559845Z",
"updated_at": "2022-09-04T14:37:12.559873Z",
"structure_string": "Hf6 N4 O6\n1.0\n-3.996384 -0.008639 0.000440\n1.986560 5.297025 0.004545\n-0.001158 -0.112820 -10.619603\nHf N O\n6 4 6\ndirect\n0.816392 0.633413 0.751208 Hf\n0.855808 0.712236 0.059367 Hf\n0.863389 0.727446 0.444174 Hf\n0.191977 0.384568 0.250631 Hf\n0.143043 0.286681 0.944119 Hf\n0.137196 0.275011 0.559959 Hf\n0.700331 0.401267 0.920680 N\n0.953718 0.908246 0.615447 N\n0.296031 0.592723 0.425275 N\n0.299448 0.599513 0.080339 N\n0.689837 0.380301 0.580120 O\n0.751474 0.503575 0.248183 O\n0.954766 0.910095 0.887507 O\n0.246470 0.493559 0.742443 O\n0.044242 0.089121 0.115241 O\n0.042549 0.085575 0.379653 O\n",
"nsites": 16,
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"O"
],
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"volume": 224.6214044366427,
"volume_molar": 8.454385720164694,
"formula_full": "Hf6 N4 O6",
"formula_reduced": "Hf3N2O3",
"formula_anonymous": "A2B3C3",
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"spacegroup": 8
},
{
"id": "jvasp-86822",
"created_at": "2022-09-04T14:35:45.950647Z",
"updated_at": "2022-09-04T14:35:45.950666Z",
"structure_string": "Ba6 Al6 Ga4\n1.0\n5.970415 -0.000000 0.000000\n-2.985207 5.170531 -0.000000\n0.000000 -0.000000 14.728134\nBa Al Ga\n6 6 4\ndirect\n0.333333 0.666667 0.877781 Ba\n0.666667 0.333333 0.377781 Ba\n0.666667 0.333333 0.122219 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.622219 Ba\n0.000000 0.000000 0.500000 Ba\n0.841617 0.683234 0.750000 Al\n0.683234 0.841616 0.250000 Al\n0.841617 0.158383 0.750000 Al\n0.158383 0.841616 0.250000 Al\n0.316766 0.158383 0.750000 Al\n0.158383 0.316766 0.250000 Al\n0.666667 0.333333 0.888209 Ga\n0.333333 0.666667 0.111790 Ga\n0.333333 0.666667 0.388210 Ga\n0.666667 0.333333 0.611790 Ga\n",
"nsites": 16,
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"elements": [
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"Ga"
],
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"density": 4.619171303859234,
"density_atomic": 0.03519107955003961,
"volume": 454.6606755058184,
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"formula_full": "Ba6 Al6 Ga4",
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{
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"created_at": "2022-09-04T14:38:10.453878Z",
"updated_at": "2022-09-04T14:38:10.453896Z",
"structure_string": "U2 In3 Sn3\n1.0\n4.647482 0.000000 0.000000\n0.000000 4.757039 0.000000\n0.000000 0.000000 9.041713\nU In Sn\n2 3 3\ndirect\n0.000000 0.000000 0.245831 U\n0.000000 0.000000 0.754169 U\n0.500000 0.500000 0.253382 In\n0.500000 0.500000 0.746617 In\n-0.000000 0.500000 0.500000 In\n-0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n",
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"volume": 199.89647969481842,
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"formula_full": "U2 In3 Sn3",
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"spacegroup": 47
},
{
"id": "jvasp-12902",
"created_at": "2022-09-04T14:38:05.900997Z",
"updated_at": "2022-09-04T14:38:05.901020Z",
"structure_string": "K6 Al4 As6\n1.0\n0.000000 7.516089 0.033790\n6.013708 0.000000 0.000000\n0.000000 -3.619703 -9.882201\nK Al As\n6 4 6\ndirect\n0.442198 0.250000 0.577801 K\n0.137190 0.750000 0.073603 K\n0.476099 0.750000 0.851910 K\n0.523901 0.250000 0.148090 K\n0.557802 0.750000 0.422199 K\n0.862810 0.250000 0.926397 K\n0.026425 -0.000093 0.658924 Al\n0.973576 0.499907 0.341076 Al\n0.026425 0.500093 0.658924 Al\n0.973576 0.000093 0.341076 Al\n0.808533 0.250000 0.468590 As\n0.191468 0.750000 0.531410 As\n0.256873 0.250000 0.822792 As\n0.743128 0.750000 0.177208 As\n0.161146 0.250000 0.251837 As\n0.838855 0.750000 0.748163 As\n",
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],
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"density_atomic": 0.03587961652310673,
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"formula_full": "K6 Al4 As6",
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{
"id": "jvasp-97393",
"created_at": "2022-09-04T14:35:59.819125Z",
"updated_at": "2022-09-04T14:35:59.819153Z",
"structure_string": "Sn12 Te12 Ir8\n1.0\n9.491172 0.002070 0.007535\n0.007531 9.491169 0.007535\n0.002071 0.002070 9.491175\nSn Te Ir\n12 12 8\ndirect\n0.824097 0.340210 0.499673 Sn\n0.002060 0.676137 0.840676 Sn\n0.323862 0.159324 0.997940 Sn\n0.159324 0.997939 0.323862 Sn\n0.840676 0.002061 0.676138 Sn\n0.676137 0.840676 0.002060 Sn\n0.997939 0.323863 0.159324 Sn\n0.340210 0.499673 0.824097 Sn\n0.500327 0.175903 0.659790 Sn\n0.659789 0.500327 0.175903 Sn\n0.175903 0.659790 0.500327 Sn\n0.499673 0.824097 0.340210 Sn\n0.349971 0.497432 0.154016 Te\n0.000143 0.654226 0.150438 Te\n0.345773 0.849562 0.999857 Te\n0.849561 0.999857 0.345774 Te\n0.999857 0.345774 0.849562 Te\n0.497431 0.154016 0.349971 Te\n0.650029 0.502568 0.845984 Te\n0.154016 0.349971 0.497432 Te\n0.502568 0.845984 0.650029 Te\n0.654226 0.150438 0.000143 Te\n0.150438 0.000143 0.654227 Te\n0.845983 0.650029 0.502569 Te\n0.750125 0.750126 0.750126 Ir\n0.249032 0.248621 0.747592 Ir\n0.248621 0.747591 0.249032 Ir\n0.747591 0.249032 0.248622 Ir\n0.750968 0.751379 0.252409 Ir\n0.751378 0.252409 0.750969 Ir\n0.252409 0.750968 0.751379 Ir\n0.249874 0.249874 0.249875 Ir\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Ir-Sn-Te",
"density": 8.727106684075256,
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"volume": 854.9865954616564,
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"formula_full": "Sn12 Te12 Ir8",
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"spacegroup": 148
}
]
}