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{
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{
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{
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"created_at": "2022-09-04T14:47:56.228555Z",
"structure_string": "Ca10 Au4\n1.0\n3.439625 8.433298 0.000000\n-3.439625 8.433298 0.000000\n0.000000 1.052459 7.759433\nCa Au\n10 4\ndirect\n0.361311 0.201388 0.816903 Ca\n0.798612 0.638689 0.683097 Ca\n0.638689 0.798612 0.183097 Ca\n0.201388 0.361311 0.316903 Ca\n0.419741 0.580259 0.250000 Ca\n0.580259 0.419741 0.750000 Ca\n0.800224 0.017581 0.421013 Ca\n0.982419 0.199776 0.078987 Ca\n0.199776 0.982419 0.578987 Ca\n0.017581 0.800224 0.921013 Ca\n0.183224 0.596466 0.581355 Au\n0.403534 0.816776 0.918645 Au\n0.816776 0.403534 0.418645 Au\n0.596466 0.183224 0.081355 Au\n",
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{
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"structure_string": "Nb1 B2 W1\n1.0\n1.622445 -4.333766 0.000000\n1.622445 4.333766 0.000000\n0.000000 0.000000 3.136920\nNb B W\n1 2 1\ndirect\n0.146783 0.853217 0.500000 Nb\n0.439951 0.560049 0.500000 B\n0.556422 0.443578 0.000000 B\n0.856844 0.143156 0.000000 W\n",
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{
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"structure_string": "Tb2 Zn2 Sn4\n1.0\n4.386609 0.000000 0.000000\n0.000000 4.386609 0.000000\n0.000000 0.000000 9.842073\nTb Zn Sn\n2 2 4\ndirect\n0.000000 0.500000 0.247327 Tb\n0.500000 0.000000 0.752673 Tb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.814641 Sn\n0.500000 0.000000 0.185359 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n",
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{
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"structure_string": "Cr8 P6 O24\n1.0\n6.307439 6.211860 0.000000\n-6.307439 6.211860 0.000000\n0.000000 3.082434 6.071960\nCr P O\n8 6 24\ndirect\n0.936917 0.621309 0.131845 Cr\n0.063083 0.378691 0.868155 Cr\n0.503201 0.496799 0.250000 Cr\n0.746012 0.253988 0.750000 Cr\n0.621309 0.936917 0.631845 Cr\n0.496799 0.503201 0.750000 Cr\n0.378691 0.063083 0.368155 Cr\n0.253988 0.746012 0.250000 Cr\n0.127271 0.352154 0.374941 P\n0.719949 0.280051 0.250000 P\n0.872729 0.647846 0.625059 P\n0.280051 0.719949 0.750000 P\n0.647846 0.872729 0.125059 P\n0.352154 0.127271 0.874941 P\n0.797925 0.798971 0.633536 O\n0.328271 0.001713 0.106161 O\n0.540066 0.268288 0.251005 O\n0.833103 0.259143 0.040434 O\n0.731712 0.459934 0.248995 O\n0.045362 0.411045 0.195000 O\n0.737126 0.506891 0.675473 O\n0.001713 0.328271 0.606161 O\n0.268288 0.540066 0.751005 O\n0.671729 0.998287 0.893839 O\n0.201029 0.202075 0.866464 O\n0.493109 0.262874 0.824527 O\n0.202075 0.201029 0.366464 O\n0.259143 0.833103 0.540434 O\n0.798971 0.797925 0.133536 O\n0.459934 0.731712 0.748995 O\n0.740857 0.166897 0.459566 O\n0.166897 0.740857 0.959566 O\n0.506891 0.737126 0.175473 O\n0.588955 0.954638 0.305000 O\n0.998287 0.671729 0.393839 O\n0.262874 0.493109 0.324527 O\n0.954638 0.588955 0.805000 O\n0.411045 0.045362 0.695000 O\n",
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{
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{
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"structure_string": "K2 Al22 O34\n1.0\n5.652918 -0.000591 -0.000019\n-2.826971 4.895284 0.000020\n-0.000077 0.000051 22.961024\nK Al O\n2 22 34\ndirect\n0.331499 0.668489 0.750009 K\n0.668499 0.331496 0.249994 K\n0.167435 0.832573 0.894044 Al\n0.167437 0.832566 0.605955 Al\n0.333699 0.666305 0.175249 Al\n0.333336 0.666668 0.024712 Al\n0.000001 0.000003 0.000001 Al\n0.333694 0.666305 0.324776 Al\n0.999999 0.000001 0.500001 Al\n0.333335 0.666664 0.475293 Al\n0.167238 0.334899 0.605959 Al\n0.167239 0.334901 0.894039 Al\n0.665106 0.832769 0.894039 Al\n0.665098 0.832756 0.605960 Al\n0.334900 0.167246 0.394041 Al\n0.334904 0.167242 0.105962 Al\n0.832760 0.665102 0.394042 Al\n0.666305 0.333696 0.675225 Al\n0.666303 0.333700 0.824754 Al\n0.666666 0.333337 0.524711 Al\n0.666667 0.333342 0.975291 Al\n0.832770 0.665110 0.105962 Al\n0.832570 0.167436 0.105957 Al\n0.832565 0.167437 0.394046 Al\n0.157105 0.842901 0.049378 O\n0.157103 0.842901 0.450620 O\n0.004537 0.502362 0.644845 O\n0.004526 0.502364 0.855155 O\n0.334631 0.665354 0.249983 O\n0.157056 0.314274 0.450685 O\n0.999974 0.000035 0.140441 O\n0.999966 0.000037 0.359557 O\n0.333199 0.666802 0.555132 O\n0.000029 0.999971 0.859558 O\n0.000033 0.999964 0.640442 O\n0.333200 0.666805 0.944859 O\n0.157059 0.314274 0.049314 O\n0.497638 0.995474 0.855154 O\n0.497636 0.995460 0.644846 O\n0.314269 0.157053 0.549314 O\n0.314269 0.157056 0.950684 O\n0.497528 0.502468 0.644659 O\n0.497528 0.502476 0.855340 O\n0.502466 0.497537 0.355340 O\n0.502481 0.497528 0.144660 O\n0.685732 0.842948 0.049315 O\n0.685729 0.842948 0.450685 O\n0.502358 0.004531 0.355154 O\n0.666799 0.333199 0.444866 O\n0.502370 0.004537 0.144846 O\n0.842943 0.685729 0.950684 O\n0.842945 0.685730 0.549313 O\n0.666804 0.333201 0.055138 O\n0.665368 0.334658 0.750016 O\n0.995473 0.497638 0.144845 O\n0.995472 0.497642 0.355154 O\n0.842898 0.157104 0.950621 O\n0.842898 0.157102 0.549378 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"K",
"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 3.1774953843216442,
"density_atomic": 0.09128772503440809,
"volume": 635.3537672029694,
"volume_molar": 6.596878997400954,
"formula_full": "K2 Al22 O34",
"formula_reduced": "KAl11O17",
"formula_anonymous": "AB11C17",
"energy": -448.94320556,
"energy_per_atom": -7.74040009586207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.58520556,
"band_gap": 4.6859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.44e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.398000Z",
"spacegroup": 194
},
{
"id": "mp-28645",
"created_at": "2022-09-04T14:47:46.714596Z",
"structure_string": "Ca2 Ni2 N2\n1.0\n3.558149 0.000000 0.000000\n0.000000 3.558149 0.000000\n0.000000 0.000000 7.069024\nCa Ni N\n2 2 2\ndirect\n0.000000 0.000000 0.750000 Ca\n0.000000 0.000000 0.250000 Ca\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"N"
],
"chemical_system": "Ca-N-Ni",
"density": 4.185006622869205,
"density_atomic": 0.06704147074607597,
"volume": 89.4968432707182,
"volume_molar": 8.982709795865398,
"formula_full": "Ca2 Ni2 N2",
"formula_reduced": "CaNiN",
"formula_anonymous": "ABC",
"energy": -37.01376298,
"energy_per_atom": -6.168960496666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.29176298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.775000Z",
"spacegroup": 131
}
]
}