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{
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{
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{
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{
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"structure_string": "Ba1 Yb1 Fe4 O7\n1.0\n0.000000 4.569744 4.569744\n4.569744 0.000000 4.569744\n4.569744 4.569744 0.000000\nBa Yb Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Yb\n0.382644 0.382644 0.382644 Fe\n0.382644 0.382644 0.852067 Fe\n0.382644 0.852067 0.382644 Fe\n0.852067 0.382644 0.382644 Fe\n0.748728 0.251272 0.251272 O\n0.251272 0.748728 0.748728 O\n0.251272 0.748728 0.251272 O\n0.748728 0.251272 0.748728 O\n0.251272 0.251272 0.748728 O\n0.748728 0.748728 0.251272 O\n0.250000 0.250000 0.250000 O\n",
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{
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"structure_string": "V8 Fe4 S16\n1.0\n10.486392 -0.058897 7.381304\n9.386051 5.139210 3.391065\n-2.144856 0.114110 5.887510\nV Fe S\n8 4 16\ndirect\n0.000168 0.997875 0.996841 V\n0.202417 0.313904 0.521340 V\n0.047563 0.683828 0.480572 V\n0.444963 0.310293 0.517074 V\n0.704943 0.316048 0.517585 V\n0.550925 0.690236 0.483032 V\n0.946272 0.316072 0.521509 V\n0.799300 0.687623 0.478470 V\n0.241539 0.000158 0.002216 Fe\n0.499590 0.998880 0.997063 Fe\n0.759832 0.001555 0.999965 Fe\n0.304745 0.680433 0.478033 Fe\n0.144268 0.022397 0.719610 S\n0.148323 0.433691 0.205884 S\n0.389690 0.025272 0.732688 S\n0.100952 0.565865 0.795949 S\n0.395138 0.440250 0.213189 S\n0.640349 0.023048 0.736542 S\n0.108942 0.974511 0.283926 S\n0.364420 0.549938 0.777808 S\n0.635178 0.450167 0.218666 S\n0.899119 0.015458 0.713619 S\n0.357135 0.980267 0.269303 S\n0.599212 0.568425 0.795383 S\n0.896119 0.437170 0.207915 S\n0.612264 0.973570 0.264619 S\n0.853793 0.563317 0.789190 S\n0.852840 0.979751 0.282009 S\n",
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{
"id": "mp-31470",
"created_at": "2022-09-04T14:47:19.337796Z",
"structure_string": "Na8 Tl2 Au2\n1.0\n0.000000 5.049414 11.899284\n2.768713 0.000000 11.899284\n2.768713 5.049414 0.000000\nNa Tl Au\n8 2 2\ndirect\n0.205492 0.205492 0.794508 Na\n0.663779 0.336221 0.663779 Na\n0.470700 0.804637 0.195363 Na\n0.529300 0.195363 0.804637 Na\n0.195363 0.529300 0.470700 Na\n0.804637 0.470700 0.529300 Na\n0.794508 0.794508 0.205492 Na\n0.336221 0.663779 0.336221 Na\n0.066296 0.066296 0.933704 Tl\n0.933704 0.933704 0.066296 Tl\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"formula_full": "Na8 Tl2 Au2",
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{
"id": "mp-1080796",
"created_at": "2022-09-04T14:47:20.292529Z",
"structure_string": "Pu1 In7 Pt2\n1.0\n-2.265532 2.265532 11.376198\n2.265532 -2.265532 11.376198\n2.265532 2.265532 -11.376198\nPu In Pt\n1 7 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.000000 In\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.893481 0.393481 0.500000 In\n0.393481 0.893481 0.500000 In\n0.106519 0.606519 0.500000 In\n0.606519 0.106519 0.500000 In\n0.680660 0.680660 0.000000 Pt\n0.319340 0.319340 0.000000 Pt\n",
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{
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{
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{
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"created_at": "2022-09-04T14:47:20.253573Z",
"structure_string": "Sr2 U4 As4 O40\n1.0\n7.168287 0.000000 0.000000\n0.000000 7.309218 0.000000\n0.000000 1.897831 16.063906\nSr U As O\n2 4 4 40\ndirect\n0.212933 0.000000 0.250000 Sr\n0.787067 0.000000 0.750000 Sr\n0.251023 0.725266 0.062290 U\n0.251023 0.274734 0.437710 U\n0.748977 0.274734 0.937710 U\n0.748977 0.725266 0.562290 U\n0.245422 0.239405 0.006569 As\n0.245422 0.760595 0.493431 As\n0.754578 0.760595 0.993431 As\n0.754578 0.239405 0.506569 As\n0.248157 0.742114 0.949919 O\n0.248157 0.257886 0.550081 O\n0.751843 0.257886 0.050081 O\n0.751843 0.742114 0.449919 O\n0.255164 0.718014 0.178000 O\n0.255164 0.281986 0.322000 O\n0.744836 0.281986 0.822000 O\n0.744836 0.718014 0.678000 O\n0.263932 0.039814 0.075018 O\n0.263932 0.960186 0.424982 O\n0.736068 0.960186 0.924982 O\n0.736068 0.039814 0.575018 O\n0.223059 0.413524 0.069273 O\n0.223059 0.586476 0.430727 O\n0.776941 0.586476 0.930727 O\n0.776941 0.413524 0.569273 O\n0.058187 0.229151 0.941293 O\n0.058187 0.770849 0.558707 O\n0.941813 0.770849 0.058707 O\n0.941813 0.229151 0.441293 O\n0.435515 0.274865 0.942395 O\n0.435515 0.725135 0.557605 O\n0.564485 0.725135 0.057605 O\n0.564485 0.274865 0.442395 O\n0.573510 0.907416 0.307557 O\n0.573510 0.092584 0.192443 O\n0.426490 0.092584 0.692443 O\n0.426490 0.907416 0.807557 O\n0.743478 0.076671 0.201143 O\n0.743478 0.923329 0.298857 O\n0.256522 0.923329 0.798857 O\n0.256522 0.076671 0.701143 O\n0.046019 0.320037 0.198647 O\n0.046019 0.679963 0.301353 O\n0.953981 0.679963 0.801353 O\n0.953981 0.320037 0.698647 O\n0.731723 0.438799 0.227678 O\n0.731723 0.561201 0.272322 O\n0.268277 0.561201 0.772322 O\n0.268277 0.438799 0.727678 O\n",
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{
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"structure_string": "Mg14 Zr1 V1\n1.0\n6.385524 0.063586 0.000000\n-3.137695 5.434646 0.000000\n0.000000 0.000000 10.194327\nMg Zr V\n14 1 1\ndirect\n0.166838 0.333419 0.625000 Mg\n0.165645 0.832822 0.625000 Mg\n0.661247 0.326291 0.125000 Mg\n0.665554 0.333724 0.625000 Mg\n0.661247 0.834955 0.125000 Mg\n0.665554 0.831829 0.625000 Mg\n0.330694 0.163762 0.370768 Mg\n0.330694 0.163762 0.879232 Mg\n0.330694 0.666933 0.370768 Mg\n0.330694 0.666933 0.879232 Mg\n0.838801 0.169401 0.375426 Mg\n0.838801 0.169401 0.874574 Mg\n0.841256 0.670628 0.367482 Mg\n0.841256 0.670628 0.882518 Mg\n0.164094 0.332047 0.125000 Zr\n0.166929 0.833464 0.125000 V\n",
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"density_atomic": 0.044968038259126375,
"volume": 355.8082722621941,
"volume_molar": 13.392046869595855,
"formula_full": "Mg14 Zr1 V1",
"formula_reduced": "Mg14ZrV",
"formula_anonymous": "ABC14",
"energy": -38.65390893,
"energy_per_atom": -2.415869308125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.65390893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3520631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.706000Z",
"spacegroup": 38
},
{
"id": "mp-1183743",
"created_at": "2022-09-04T14:47:20.278459Z",
"structure_string": "Ce1 Zn1 Au2\n1.0\n0.000000 3.489759 3.489759\n3.489759 0.000000 3.489759\n3.489759 3.489759 0.000000\nCe Zn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Au"
],
"chemical_system": "Au-Ce-Zn",
"density": 11.710937259903604,
"density_atomic": 0.04705910766035183,
"volume": 84.99948679158814,
"volume_molar": 12.796971849667614,
"formula_full": "Ce1 Zn1 Au2",
"formula_reduced": "CeZnAu2",
"formula_anonymous": "ABC2",
"energy": -15.87424342,
"energy_per_atom": -3.968560855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.87424342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0176587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.286000Z",
"spacegroup": 225
}
]
}