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{
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{
"id": "mp-1215329",
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{
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"structure_string": "Os4 Se4 S12 Cl16\n1.0\n9.315965 0.000000 0.000000\n0.000000 9.568412 0.000000\n0.000000 3.237609 11.429188\nOs Se S Cl\n4 4 12 16\ndirect\n0.802178 0.047683 0.774869 Os\n0.302178 0.952317 0.225131 Os\n0.670708 0.310666 0.709272 Os\n0.170708 0.689334 0.290728 Os\n0.797222 0.504100 0.785907 Se\n0.297222 0.495900 0.214093 Se\n0.393040 0.013088 0.866635 Se\n0.893040 0.986912 0.133365 Se\n0.978832 0.151415 0.219199 S\n0.478832 0.848585 0.780801 S\n0.320937 0.166294 0.695481 S\n0.820937 0.833706 0.304519 S\n0.505616 0.224400 0.604434 S\n0.005616 0.775600 0.395566 S\n0.862474 0.239719 0.620077 S\n0.362474 0.760281 0.379923 S\n0.641379 0.952806 0.675935 S\n0.141379 0.047194 0.324065 S\n0.640239 0.137201 0.876872 S\n0.140239 0.862799 0.123128 S\n0.483502 0.077979 0.306450 Cl\n0.983502 0.922021 0.693550 Cl\n0.001998 0.122746 0.877993 Cl\n0.501998 0.877254 0.122007 Cl\n0.810450 0.205449 0.459051 Cl\n0.310450 0.794551 0.540949 Cl\n0.812502 0.420462 0.978442 Cl\n0.312502 0.579538 0.021558 Cl\n0.497558 0.450048 0.785712 Cl\n0.997558 0.549952 0.214288 Cl\n0.026310 0.512143 0.741182 Cl\n0.526310 0.487857 0.258818 Cl\n0.695773 0.542042 0.557522 Cl\n0.195773 0.457958 0.442478 Cl\n0.802281 0.830145 0.934429 Cl\n0.302281 0.169855 0.065571 Cl\n",
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"volume": 1018.7862896704058,
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"formula_full": "Os4 Se4 S12 Cl16",
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{
"id": "mp-780896",
"created_at": "2022-09-04T14:48:13.016915Z",
"structure_string": "Mn3 Cr3 P6 O24\n1.0\n7.215472 -4.302323 0.000000\n7.215472 4.302323 0.000000\n4.650153 0.000000 6.996363\nMn Cr P O\n3 3 6 24\ndirect\n0.644736 0.644736 0.644736 Mn\n0.855191 0.855191 0.855191 Mn\n0.354841 0.354841 0.354841 Mn\n0.999555 0.999555 0.999555 Cr\n0.142301 0.142301 0.142301 Cr\n0.499812 0.499812 0.499812 Cr\n0.953109 0.249375 0.546676 P\n0.546676 0.953109 0.249375 P\n0.249375 0.546676 0.953109 P\n0.749736 0.451811 0.048853 P\n0.451811 0.048853 0.749736 P\n0.048853 0.749736 0.451811 P\n0.512415 0.105974 0.319802 O\n0.319802 0.512415 0.105974 O\n0.105974 0.319802 0.512415 O\n0.936931 0.095128 0.750486 O\n0.996411 0.177323 0.391408 O\n0.749419 0.404916 0.560284 O\n0.750486 0.936931 0.095128 O\n0.560284 0.749419 0.404916 O\n0.822022 0.605221 0.010310 O\n0.404916 0.560284 0.749419 O\n0.906537 0.247450 0.065217 O\n0.605221 0.010310 0.822022 O\n0.391408 0.996411 0.177323 O\n0.095128 0.750486 0.936931 O\n0.596881 0.435353 0.252527 O\n0.177323 0.391408 0.996411 O\n0.435353 0.252527 0.596881 O\n0.247450 0.065217 0.906537 O\n0.252527 0.596881 0.435353 O\n0.010310 0.822022 0.605221 O\n0.065217 0.906537 0.247450 O\n0.896320 0.677280 0.488383 O\n0.677280 0.488383 0.896320 O\n0.488383 0.896320 0.677280 O\n",
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"spacegroup": 146
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{
"id": "mp-1184851",
"created_at": "2022-09-04T14:48:13.020258Z",
"structure_string": "K3 Ga1\n1.0\n0.000000 4.533517 4.533517\n4.533517 0.000000 4.533517\n4.533517 4.533517 0.000000\nK Ga\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n",
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{
"id": "mp-1183356",
"created_at": "2022-09-04T14:48:13.021690Z",
"structure_string": "Ba3 Na1\n1.0\n-2.981301 2.981301 6.626604\n2.981301 -2.981301 6.626604\n2.981301 2.981301 -6.626604\nBa Na\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Na\n",
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{
"id": "mp-567164",
"created_at": "2022-09-04T14:48:13.023856Z",
"structure_string": "B2 Rh2\n1.0\n1.688486 -2.924544 0.000000\n1.688486 2.924544 0.000000\n0.000000 0.000000 4.194574\nB Rh\n2 2\ndirect\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.666667 0.333333 0.750000 Rh\n0.333333 0.666667 0.250000 Rh\n",
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{
"id": "mp-850021",
"created_at": "2022-09-04T14:48:13.026244Z",
"structure_string": "Na2 Fe22 O34\n1.0\n6.006469 0.000000 0.000000\n-2.997021 5.206204 0.000000\n-0.072904 -0.050533 23.772367\nNa Fe O\n2 22 34\ndirect\n0.333111 0.666502 0.749168 Na\n0.666195 0.333529 0.250051 Na\n0.665948 0.833546 0.606801 Fe\n0.665101 0.832173 0.894520 Fe\n0.332023 0.666888 0.174466 Fe\n0.334687 0.667046 0.025524 Fe\n0.002609 0.001344 0.000383 Fe\n0.000171 0.000313 0.500028 Fe\n0.333956 0.667019 0.324782 Fe\n0.334190 0.666684 0.474123 Fe\n0.167560 0.833238 0.606579 Fe\n0.167339 0.832196 0.894455 Fe\n0.828597 0.663228 0.102951 Fe\n0.833230 0.666051 0.393201 Fe\n0.167554 0.334435 0.606851 Fe\n0.166427 0.332697 0.894621 Fe\n0.833420 0.167493 0.393496 Fe\n0.835938 0.167781 0.106243 Fe\n0.667873 0.335088 0.674267 Fe\n0.666133 0.332853 0.825011 Fe\n0.665885 0.333847 0.525815 Fe\n0.667365 0.334735 0.974711 Fe\n0.334423 0.167392 0.393084 Fe\n0.331529 0.164067 0.106152 Fe\n0.695686 0.845338 0.050166 O\n0.503739 0.009177 0.352403 O\n0.492859 0.984712 0.649122 O\n0.509347 0.013656 0.147187 O\n0.692819 0.846801 0.450187 O\n0.493068 0.987240 0.852909 O\n0.153974 0.845894 0.450252 O\n0.332106 0.665972 0.250377 O\n0.995533 0.987928 0.142746 O\n0.998534 0.999203 0.355150 O\n0.000712 0.000353 0.644824 O\n0.998577 0.998115 0.856466 O\n0.332356 0.665638 0.555574 O\n0.334741 0.668391 0.945395 O\n0.162932 0.850825 0.048559 O\n0.846499 0.692619 0.549815 O\n0.846680 0.693409 0.951066 O\n0.986532 0.499220 0.146488 O\n0.992069 0.496375 0.351484 O\n0.009389 0.505368 0.648527 O\n0.011748 0.505034 0.852782 O\n0.154045 0.308939 0.049592 O\n0.153578 0.307836 0.450246 O\n0.496129 0.487216 0.147932 O\n0.503807 0.494056 0.350802 O\n0.496095 0.508093 0.648820 O\n0.667195 0.334629 0.444384 O\n0.492706 0.504623 0.852743 O\n0.665392 0.331703 0.749287 O\n0.671602 0.341240 0.055579 O\n0.846958 0.155160 0.951074 O\n0.845785 0.154650 0.549886 O\n0.308067 0.156598 0.950970 O\n0.307575 0.153745 0.549921 O\n",
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{
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"structure_string": "Tm1 Zr1\n1.0\n1.692698 -2.931840 0.000000\n1.692698 2.931840 0.000000\n0.000000 0.000000 5.317921\nTm Zr\n1 1\ndirect\n0.333333 0.666667 0.500000 Tm\n0.000000 0.000000 0.000000 Zr\n",
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{
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{
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{
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"structure_string": "Li1 In2 Rh1\n1.0\n0.000000 3.267368 3.267368\n3.267368 0.000000 3.267368\n3.267368 3.267368 0.000000\nLi In Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 Rh\n",
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"is_magnetic": false,
"total_magnetization": 0.0001914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.601000Z",
"spacegroup": 225
},
{
"id": "mp-1096757",
"created_at": "2022-09-04T14:48:13.056931Z",
"structure_string": "Nb1 Cr2 Re1\n1.0\n-4.750416 5.276229 7.346045\n4.750416 -5.276229 7.346045\n4.750416 5.276229 -7.346045\nNb Cr Re\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.254656 0.254656 Cr\n0.000000 0.745344 0.745344 Cr\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"Re"
],
"chemical_system": "Cr-Nb-Re",
"density": 0.8637712001476487,
"density_atomic": 0.005431141727062172,
"volume": 736.4933932894605,
"volume_molar": 110.88167207997925,
"formula_full": "Nb1 Cr2 Re1",
"formula_reduced": "NbCr2Re",
"formula_anonymous": "ABC2",
"energy": -25.6261835,
"energy_per_atom": -6.406545875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.6261835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.001226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.229000Z",
"spacegroup": 71
}
]
}