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{
"id": "mp-16594",
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"structure_string": "K18 Tb6 Si12 O42\n1.0\n4.993291 -8.648634 0.000000\n4.993291 8.648634 0.000000\n0.000000 0.000000 14.530281\nK Tb Si O\n18 6 12 42\ndirect\n0.000000 0.000000 0.500000 K\n0.331845 0.000000 0.091212 K\n0.331845 0.331845 0.591212 K\n0.000000 0.668155 0.591212 K\n0.000000 0.331845 0.091212 K\n0.668155 0.668155 0.091212 K\n0.331845 0.000000 0.408788 K\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.250000 K\n0.668155 0.668155 0.408788 K\n0.668155 0.000000 0.908788 K\n0.000000 0.668155 0.908788 K\n0.000000 0.331845 0.408788 K\n0.668155 0.000000 0.591212 K\n0.331845 0.331845 0.908788 K\n0.000000 0.000000 0.750000 Tb\n0.333333 0.666667 0.000000 Tb\n0.666667 0.333333 0.500000 Tb\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.000000 0.000000 0.250000 Tb\n0.658655 0.658655 0.857048 Si\n0.341345 0.000000 0.857048 Si\n0.000000 0.341345 0.857048 Si\n0.000000 0.658655 0.357048 Si\n0.341345 0.000000 0.642952 Si\n0.341345 0.341345 0.357048 Si\n0.658655 0.000000 0.357048 Si\n0.341345 0.341345 0.142952 Si\n0.000000 0.658655 0.142952 Si\n0.000000 0.341345 0.642952 Si\n0.658655 0.658655 0.642952 Si\n0.658655 0.000000 0.142952 Si\n0.407005 0.000000 0.750000 O\n0.407005 0.407005 0.250000 O\n0.000000 0.592995 0.250000 O\n0.000000 0.407005 0.750000 O\n0.592995 0.592995 0.750000 O\n0.592995 0.000000 0.250000 O\n0.822570 0.822570 0.852432 O\n0.177430 0.000000 0.852432 O\n0.000000 0.177430 0.852432 O\n0.000000 0.822570 0.352432 O\n0.177430 0.000000 0.647568 O\n0.177430 0.177430 0.352432 O\n0.822570 0.000000 0.352432 O\n0.177430 0.177430 0.147568 O\n0.000000 0.822570 0.147568 O\n0.000000 0.177430 0.647568 O\n0.822570 0.822570 0.647568 O\n0.822570 0.000000 0.147568 O\n0.321852 0.844938 0.907955 O\n0.155062 0.476914 0.907955 O\n0.523086 0.678148 0.907955 O\n0.476914 0.321852 0.407955 O\n0.678148 0.523086 0.592045 O\n0.678148 0.155062 0.407955 O\n0.844938 0.523086 0.407955 O\n0.155062 0.678148 0.092045 O\n0.523086 0.844938 0.092045 O\n0.476914 0.155062 0.592045 O\n0.844938 0.321852 0.592045 O\n0.321852 0.476914 0.092045 O\n0.678148 0.155062 0.092045 O\n0.844938 0.523086 0.092045 O\n0.476914 0.321852 0.092045 O\n0.523086 0.678148 0.592045 O\n0.321852 0.476914 0.407955 O\n0.321852 0.844938 0.592045 O\n0.678148 0.523086 0.907955 O\n0.155062 0.678148 0.407955 O\n0.523086 0.844938 0.407955 O\n0.476914 0.155062 0.907955 O\n0.844938 0.321852 0.907955 O\n0.155062 0.476914 0.592045 O\n",
"nsites": 78,
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"elements": [
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],
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"density": 3.5279574473288946,
"density_atomic": 0.06215215599910282,
"volume": 1254.9846219514243,
"volume_molar": 9.68935133977803,
"formula_full": "K18 Tb6 Si12 O42",
"formula_reduced": "K3TbSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -560.9013235900001,
"energy_per_atom": -7.191042610128206,
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"updated_at": "2021-11-28T01:36:41.407000Z",
"spacegroup": 193
},
{
"id": "mp-1220935",
"created_at": "2022-09-04T14:44:26.412568Z",
"structure_string": "Na1 Ti2 P4 O14\n1.0\n4.914458 0.000000 0.000000\n-1.921175 6.821408 0.000000\n-0.537065 -0.274346 8.089104\nNa Ti P O\n1 2 4 14\ndirect\n0.935696 0.992792 0.008909 Na\n0.498100 0.497143 0.999706 Ti\n0.000201 0.999828 0.500818 Ti\n0.010229 0.625687 0.756318 P\n0.989401 0.375229 0.244391 P\n0.622360 0.236659 0.697931 P\n0.378580 0.764435 0.301625 P\n0.268209 0.555010 0.810404 O\n0.731221 0.445671 0.190537 O\n0.794741 0.453057 0.643552 O\n0.206764 0.547406 0.355721 O\n0.818670 0.101534 0.691599 O\n0.179674 0.897517 0.308419 O\n0.853253 0.668119 0.905023 O\n0.142949 0.330838 0.094618 O\n0.367348 0.180328 0.571862 O\n0.632406 0.821161 0.428609 O\n0.089472 0.801273 0.647102 O\n0.909983 0.198009 0.351956 O\n0.541891 0.256103 0.876477 O\n0.465152 0.745301 0.124224 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.07744069137259178,
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"formula_full": "Na1 Ti2 P4 O14",
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"updated_at": "2021-11-28T01:36:26.774000Z",
"spacegroup": 1
},
{
"id": "mp-1221660",
"created_at": "2022-09-04T14:44:29.579101Z",
"structure_string": "Mn1 Al2 Cu1\n1.0\n2.806630 0.000000 0.000000\n0.000000 2.806630 0.000000\n0.000000 0.000000 6.683073\nMn Al Cu\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.748388 Al\n0.000000 0.000000 0.251612 Al\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Al-Cu-Mn",
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"density_atomic": 0.07598247926022506,
"volume": 52.64371522151556,
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"formula_full": "Mn1 Al2 Cu1",
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"updated_at": "2021-11-28T01:36:43.853000Z",
"spacegroup": 123
},
{
"id": "mp-641564",
"created_at": "2022-09-04T14:44:26.276822Z",
"structure_string": "U4 Ga12 Pd1\n1.0\n-4.320765 4.320765 4.320765\n4.320765 -4.320765 4.320765\n4.320765 4.320765 -4.320765\nU Ga Pd\n4 12 1\ndirect\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.250000 0.500000 0.750000 Ga\n0.000000 0.705994 0.705994 Ga\n0.294006 0.294006 0.000000 Ga\n0.500000 0.750000 0.250000 Ga\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.705994 0.000000 0.705994 Ga\n0.500000 0.250000 0.750000 Ga\n0.000000 0.294006 0.294006 Ga\n0.294006 0.000000 0.294006 Ga\n0.705994 0.705994 0.000000 Ga\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 17,
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],
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"density": 9.753598680725585,
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"formula_full": "U4 Ga12 Pd1",
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"spacegroup": 229
},
{
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"created_at": "2022-09-04T14:44:26.427388Z",
"structure_string": "H96 C16 S8 N16 O32\n1.0\n9.053005 0.000000 0.000000\n0.000000 13.351037 0.000000\n0.000000 5.199760 12.827067\nH C S N O\n96 16 8 16 32\ndirect\n0.380026 0.890329 0.740518 H\n0.880026 0.109671 0.759482 H\n0.619974 0.109671 0.259482 H\n0.119974 0.890329 0.240518 H\n0.505986 0.943716 0.643071 H\n0.005986 0.056284 0.856929 H\n0.494014 0.056284 0.356929 H\n0.994014 0.943716 0.143071 H\n0.345257 0.894144 0.617428 H\n0.845257 0.105856 0.882572 H\n0.654743 0.105856 0.382572 H\n0.154743 0.894144 0.117428 H\n0.165200 0.106571 0.437794 H\n0.665200 0.893429 0.062206 H\n0.834800 0.893429 0.562206 H\n0.334800 0.106571 0.937794 H\n0.150180 0.233227 0.439891 H\n0.650180 0.766773 0.060109 H\n0.849820 0.766773 0.560109 H\n0.349820 0.233227 0.939891 H\n0.005052 0.144559 0.477975 H\n0.505052 0.855441 0.022025 H\n0.994948 0.855441 0.522025 H\n0.494948 0.144559 0.977975 H\n0.888006 0.251132 0.090374 H\n0.388006 0.748868 0.409626 H\n0.111994 0.748868 0.909626 H\n0.611994 0.251132 0.590374 H\n0.026190 0.343752 0.059732 H\n0.526190 0.656248 0.440268 H\n0.973810 0.656248 0.940268 H\n0.473810 0.343752 0.559732 H\n0.865706 0.369586 0.107924 H\n0.365706 0.630414 0.392076 H\n0.134294 0.630414 0.892076 H\n0.634294 0.369586 0.607924 H\n0.174402 0.442413 0.601207 H\n0.674402 0.557587 0.898793 H\n0.825598 0.557587 0.398793 H\n0.325598 0.442413 0.101207 H\n0.166206 0.441062 0.724607 H\n0.666206 0.558938 0.775393 H\n0.833794 0.558938 0.275393 H\n0.333794 0.441062 0.224607 H\n0.016624 0.480717 0.644962 H\n0.516624 0.519283 0.855038 H\n0.983376 0.519283 0.355038 H\n0.483376 0.480717 0.144962 H\n0.527065 0.764182 0.630135 H\n0.027065 0.235818 0.869865 H\n0.472935 0.235818 0.369865 H\n0.972935 0.764182 0.130135 H\n0.410503 0.713318 0.742752 H\n0.910503 0.286682 0.757248 H\n0.589497 0.286682 0.257248 H\n0.089497 0.713318 0.242752 H\n0.588505 0.767073 0.752044 H\n0.088505 0.232927 0.747956 H\n0.411495 0.232927 0.247956 H\n0.911495 0.767073 0.252044 H\n0.296371 0.113169 0.586166 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{
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"structure_string": "Au2 Cl2 O4\n1.0\n10.262513 2.591659 0.000000\n-10.262513 2.591659 0.000000\n0.000000 0.457594 3.417479\nAu Cl O\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.659120 0.340880 0.750000 Cl\n0.340880 0.659120 0.250000 Cl\n0.846610 0.913650 0.773890 O\n0.086350 0.153390 0.726110 O\n0.913650 0.846610 0.273890 O\n0.153390 0.086350 0.226110 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Au",
"Cl",
"O"
],
"chemical_system": "Au-Cl-O",
"density": 4.830624575200211,
"density_atomic": 0.044007080552900625,
"volume": 181.78892804268742,
"volume_molar": 13.684481416032186,
"formula_full": "Au2 Cl2 O4",
"formula_reduced": "AuClO2",
"formula_anonymous": "ABC2",
"energy": -32.55746234,
"energy_per_atom": -4.0696827925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.68546234,
"band_gap": 0.2618,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.678000Z",
"spacegroup": 15
},
{
"id": "mp-1174041",
"created_at": "2022-09-04T14:44:25.632751Z",
"structure_string": "Li6 Mn4 O10\n1.0\n1.437668 2.726038 0.000000\n-1.437668 2.726038 0.000000\n0.000000 0.016077 24.537249\nLi Mn O\n6 4 10\ndirect\n0.694055 0.694055 0.592962 Li\n0.305945 0.305945 0.407038 Li\n0.899912 0.899912 0.200404 Li\n0.500000 0.500000 0.000000 Li\n0.100088 0.100088 0.799596 Li\n0.000000 0.000000 0.500000 Li\n0.397056 0.397056 0.699456 Mn\n0.602944 0.602944 0.300544 Mn\n0.200425 0.200425 0.100008 Mn\n0.799575 0.799575 0.899992 Mn\n0.039945 0.039945 0.656304 O\n0.639886 0.639886 0.449240 O\n0.235777 0.235777 0.253715 O\n0.832922 0.832922 0.053709 O\n0.432838 0.432838 0.853958 O\n0.360114 0.360114 0.550760 O\n0.960055 0.960055 0.343696 O\n0.567162 0.567162 0.146042 O\n0.167078 0.167078 0.946291 O\n0.764223 0.764223 0.746285 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.638221969040729,
"density_atomic": 0.10398809404227302,
"volume": 192.3297102826949,
"volume_molar": 5.791182938262041,
"formula_full": "Li6 Mn4 O10",
"formula_reduced": "Li3Mn2O5",
"formula_anonymous": "A2B3C5",
"energy": -137.34331609,
"energy_per_atom": -6.8671658045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.80131609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.3543022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.602000Z",
"spacegroup": 12
}
]
}