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{
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{
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{
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"structure_string": "Cr6 O16\n1.0\n2.905424 -5.032343 0.000000\n2.905424 5.032343 0.000000\n0.000000 0.000000 10.207997\nCr O\n6 16\ndirect\n0.665999 0.832999 0.250090 Cr\n0.832999 0.167001 0.750090 Cr\n0.167001 0.334001 0.250090 Cr\n0.832999 0.665999 0.750090 Cr\n0.334001 0.167001 0.750090 Cr\n0.167001 0.832999 0.250090 Cr\n0.850072 0.149928 0.155260 O\n0.700143 0.850072 0.655260 O\n0.149928 0.299857 0.655260 O\n0.850072 0.700143 0.155260 O\n0.299857 0.149928 0.155260 O\n0.149928 0.850072 0.655260 O\n0.517208 0.482792 0.846371 O\n0.034416 0.517208 0.346371 O\n0.482792 0.965584 0.346371 O\n0.517208 0.034416 0.846371 O\n0.000000 0.000000 0.349012 O\n0.000000 0.000000 0.849012 O\n0.333333 0.666667 0.150971 O\n0.965584 0.482792 0.846371 O\n0.482792 0.517208 0.346371 O\n0.666667 0.333333 0.650971 O\n",
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{
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"structure_string": "Nb1 Al1 Ru2\n1.0\n0.000000 3.102159 3.102159\n3.102159 0.000000 3.102159\n3.102159 3.102159 0.000000\nNb Al Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Tb3 Mg3 Tl3\n1.0\n3.802137 -6.585494 0.000000\n3.802137 6.585494 0.000000\n0.000000 0.000000 4.688895\nTb Mg Tl\n3 3 3\ndirect\n0.570973 0.000000 0.000000 Tb\n0.000000 0.570973 0.000000 Tb\n0.429027 0.429027 0.000000 Tb\n0.244098 0.000000 0.500000 Mg\n0.000000 0.244098 0.500000 Mg\n0.755902 0.755902 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
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{
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"structure_string": "Sr1 Co2 As2\n1.0\n-1.990938 1.990938 5.845957\n1.990938 -1.990938 5.845957\n1.990938 1.990938 -5.845957\nSr Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.354788 0.354788 0.000000 As\n0.645212 0.645212 0.000000 As\n",
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{
"id": "mp-1074338",
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"structure_string": "Mg8 Si6\n1.0\n5.218552 0.032135 -2.040049\n-1.594172 6.298314 -4.003401\n0.048120 -0.052026 8.027995\nMg Si\n8 6\ndirect\n0.638401 0.506103 0.822684 Mg\n0.547580 0.994770 0.043211 Mg\n0.495498 0.932579 0.377713 Mg\n0.991381 0.953202 0.365681 Mg\n0.603541 0.466253 0.181520 Mg\n0.089730 0.717621 0.598573 Mg\n0.243499 0.309025 0.339082 Mg\n0.984051 0.159711 0.836335 Mg\n0.434032 0.103659 0.751118 Si\n0.179091 0.568286 0.890625 Si\n0.013629 0.889544 0.985316 Si\n0.608656 0.767057 0.641618 Si\n0.110493 0.561703 0.184390 Si\n0.810298 0.320426 0.482185 Si\n",
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{
"id": "mp-795584",
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"structure_string": "Rb4 Al4 S8 O80\n1.0\n11.358271 0.000000 0.000000\n0.000000 11.358271 0.000000\n0.000000 0.000000 11.358271\nRb Al S O\n4 4 8 80\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.196065 0.803935 0.303935 S\n0.803935 0.303935 0.196065 S\n0.303935 0.196065 0.803935 S\n0.696065 0.696065 0.696065 S\n0.803935 0.196065 0.696065 S\n0.196065 0.696065 0.803935 S\n0.696065 0.803935 0.196065 S\n0.303935 0.303935 0.303935 S\n0.274511 0.725489 0.225489 O\n0.725489 0.225489 0.274511 O\n0.225489 0.274511 0.725489 O\n0.774511 0.774511 0.774511 O\n0.725489 0.274511 0.774511 O\n0.274511 0.774511 0.725489 O\n0.774511 0.725489 0.274511 O\n0.225489 0.225489 0.225489 O\n0.075441 0.804747 0.255376 O\n0.924559 0.304747 0.244624 O\n0.424559 0.195253 0.755376 O\n0.575441 0.695253 0.744624 O\n0.255376 0.075441 0.804747 O\n0.244624 0.924559 0.304747 O\n0.755376 0.424559 0.195253 O\n0.744624 0.575441 0.695253 O\n0.804747 0.255376 0.075441 O\n0.304747 0.244624 0.924559 O\n0.195253 0.755376 0.424559 O\n0.695253 0.744624 0.575441 O\n0.924559 0.195253 0.744624 O\n0.075441 0.695253 0.755376 O\n0.575441 0.804747 0.244624 O\n0.424559 0.304747 0.255376 O\n0.744624 0.924559 0.195253 O\n0.755376 0.075441 0.695253 O\n0.244624 0.575441 0.804747 O\n0.255376 0.424559 0.304747 O\n0.195253 0.744624 0.924559 O\n0.695253 0.755376 0.075441 O\n0.804747 0.244624 0.575441 O\n0.304747 0.255376 0.424559 O\n0.218562 0.550093 0.156664 O\n0.781438 0.050093 0.343336 O\n0.281438 0.449907 0.656664 O\n0.718562 0.949907 0.843336 O\n0.156664 0.218562 0.550093 O\n0.343336 0.781438 0.050093 O\n0.656664 0.281438 0.449907 O\n0.843336 0.718562 0.949907 O\n0.550093 0.156664 0.218562 O\n0.050093 0.343336 0.781438 O\n0.449907 0.656664 0.281438 O\n0.949907 0.843336 0.718562 O\n0.781438 0.449907 0.843336 O\n0.218562 0.949907 0.656664 O\n0.718562 0.550093 0.343336 O\n0.281438 0.050093 0.156664 O\n0.843336 0.781438 0.449907 O\n0.656664 0.218562 0.949907 O\n0.343336 0.718562 0.550093 O\n0.156664 0.281438 0.050093 O\n0.449907 0.843336 0.781438 O\n0.949907 0.656664 0.218562 O\n0.550093 0.343336 0.718562 O\n0.050093 0.156664 0.281438 O\n0.337952 0.511038 0.025131 O\n0.662048 0.011038 0.474869 O\n0.162048 0.488962 0.525131 O\n0.837952 0.988962 0.974869 O\n0.025131 0.337952 0.511038 O\n0.474869 0.662048 0.011038 O\n0.525131 0.162048 0.488962 O\n0.974869 0.837952 0.988962 O\n0.511038 0.025131 0.337952 O\n0.011038 0.474869 0.662048 O\n0.488962 0.525131 0.162048 O\n0.988962 0.974869 0.837952 O\n0.662048 0.488962 0.974869 O\n0.337952 0.988962 0.525131 O\n0.837952 0.511038 0.474869 O\n0.162048 0.011038 0.025131 O\n0.974869 0.662048 0.488962 O\n0.525131 0.337952 0.988962 O\n0.474869 0.837952 0.511038 O\n0.025131 0.162048 0.011038 O\n0.488962 0.974869 0.662048 O\n0.988962 0.525131 0.337952 O\n0.511038 0.474869 0.837952 O\n0.011038 0.025131 0.162048 O\n",
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"formula_full": "Rb4 Al4 S8 O80",
"formula_reduced": "RbAl(SO10)2",
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{
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{
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"created_at": "2022-09-04T14:43:20.956147Z",
"structure_string": "Ca3 Nb12 O24\n1.0\n5.217659 4.903908 0.000000\n-5.217659 4.903908 0.000000\n0.000000 0.818486 9.772166\nCa Nb O\n3 12 24\ndirect\n0.872904 0.872904 0.128074 Ca\n0.142809 0.142809 0.857169 Ca\n0.621454 0.621454 0.377661 Ca\n0.152211 0.152211 0.351931 Nb\n0.647073 0.647073 0.848783 Nb\n0.846556 0.846556 0.652141 Nb\n0.348377 0.348377 0.152954 Nb\n0.851216 0.416774 0.636247 Nb\n0.356046 0.918119 0.136542 Nb\n0.918119 0.356046 0.136542 Nb\n0.416774 0.851216 0.636247 Nb\n0.082671 0.645336 0.860872 Nb\n0.580689 0.144899 0.368172 Nb\n0.144899 0.580689 0.368172 Nb\n0.645336 0.082671 0.860872 Nb\n0.343566 0.065956 0.482706 O\n0.845364 0.579951 0.986162 O\n0.854553 0.118540 0.709849 O\n0.352797 0.619402 0.212150 O\n0.919730 0.656483 0.513063 O\n0.423765 0.156345 0.014211 O\n0.881664 0.145524 0.287074 O\n0.378142 0.657167 0.795530 O\n0.656483 0.919730 0.513063 O\n0.156345 0.423765 0.014211 O\n0.145524 0.881664 0.287074 O\n0.657167 0.378142 0.795530 O\n0.065956 0.343566 0.482706 O\n0.579951 0.845364 0.986162 O\n0.118540 0.854553 0.709849 O\n0.619402 0.352797 0.212150 O\n0.335683 0.669014 0.495893 O\n0.845693 0.159010 0.999465 O\n0.669014 0.335683 0.495893 O\n0.159010 0.845693 0.999465 O\n0.074587 0.421436 0.751712 O\n0.583495 0.915996 0.250494 O\n0.915996 0.583495 0.250494 O\n0.421436 0.074587 0.751712 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O",
"density": 5.376292670389988,
"density_atomic": 0.07798763838276952,
"volume": 500.07925369639867,
"volume_molar": 7.721917069014009,
"formula_full": "Ca3 Nb12 O24",
"formula_reduced": "CaNb4O8",
"formula_anonymous": "AB4C8",
"energy": -361.69687148,
"energy_per_atom": -9.274278755897436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.20887148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2257793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.460000Z",
"spacegroup": 8
},
{
"id": "mp-1186270",
"created_at": "2022-09-04T14:43:24.676803Z",
"structure_string": "Nd3 Hf1\n1.0\n-2.504241 2.504241 4.963942\n2.504241 -2.504241 4.963942\n2.504241 2.504241 -4.963942\nNd Hf\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Hf\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Hf"
],
"chemical_system": "Hf-Nd",
"density": 8.150887121508106,
"density_atomic": 0.032123366915497,
"volume": 124.51994868789157,
"volume_molar": 18.74691646066151,
"formula_full": "Nd3 Hf1",
"formula_reduced": "Nd3Hf",
"formula_anonymous": "AB3",
"energy": -23.46081938,
"energy_per_atom": -5.865204845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.46081938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0094049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.815000Z",
"spacegroup": 139
}
]
}