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{
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{
"id": "mp-1113385",
"created_at": "2022-09-04T14:40:32.045023Z",
"structure_string": "Rb2 Hg1 Sb1 Cl6\n1.0\n0.000000 5.538768 5.538768\n5.538768 0.000000 5.538768\n5.538768 5.538768 0.000000\nRb Hg Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.761332 0.238668 0.238668 Cl\n0.238668 0.238668 0.761332 Cl\n0.238668 0.761332 0.761332 Cl\n0.238668 0.761332 0.238668 Cl\n0.761332 0.238668 0.761332 Cl\n0.761332 0.761332 0.238668 Cl\n",
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{
"id": "mp-570598",
"created_at": "2022-09-04T14:40:32.045724Z",
"structure_string": "Sr2 Si14 N20\n1.0\n6.781270 0.000000 0.000000\n0.000000 6.887068 0.000000\n0.000000 2.681301 9.307099\nSr Si N\n2 14 20\ndirect\n0.949817 0.955584 0.331857 Sr\n0.050183 0.955584 0.831857 Sr\n0.025929 0.539929 0.171851 Si\n0.394343 0.109007 0.426599 Si\n0.380852 0.296128 0.116128 Si\n0.026540 0.354111 0.483268 Si\n0.623789 0.848990 0.690885 Si\n0.370893 0.483590 0.812305 Si\n0.634957 0.665615 0.006964 Si\n0.619148 0.296128 0.616128 Si\n0.365043 0.665615 0.506964 Si\n0.629107 0.483590 0.312305 Si\n0.605657 0.109007 0.926599 Si\n0.974071 0.539929 0.671851 Si\n0.376211 0.848990 0.190885 Si\n0.973460 0.354111 0.983268 Si\n0.164377 0.154590 0.478525 N\n0.129753 0.319355 0.135153 N\n0.382678 0.887437 0.367193 N\n0.868526 0.567945 0.022983 N\n0.422937 0.078638 0.061911 N\n0.155174 0.748133 0.170017 N\n0.498139 0.286197 0.275945 N\n0.584203 0.703507 0.175451 N\n0.577063 0.078638 0.561911 N\n0.844826 0.748133 0.670017 N\n0.501861 0.286197 0.775945 N\n0.617322 0.887437 0.867193 N\n0.835623 0.154590 0.978525 N\n0.882322 0.445403 0.327504 N\n0.870247 0.319355 0.635153 N\n0.117678 0.445403 0.827504 N\n0.537787 0.498140 0.476157 N\n0.415797 0.703507 0.675451 N\n0.462213 0.498140 0.976157 N\n0.131474 0.567945 0.522983 N\n",
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"volume": 434.67007390915654,
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"formula_full": "Sr2 Si14 N20",
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},
{
"id": "mp-18243",
"created_at": "2022-09-04T14:40:32.047804Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n3.484256 -6.034908 0.000000\n3.484256 6.034908 0.000000\n0.000000 0.000000 10.170683\nK Si Sn O\n4 6 2 18\ndirect\n0.333333 0.666667 0.056753 K\n0.666667 0.333333 0.556753 K\n0.333333 0.666667 0.443247 K\n0.666667 0.333333 0.943247 K\n0.617153 0.745883 0.750000 Si\n0.871270 0.617153 0.250000 Si\n0.745883 0.128730 0.250000 Si\n0.254117 0.871270 0.750000 Si\n0.128730 0.382847 0.750000 Si\n0.382847 0.254117 0.250000 Si\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.255537 0.236692 0.386437 O\n0.018845 0.255537 0.886437 O\n0.236692 0.981155 0.886437 O\n0.763308 0.018845 0.386437 O\n0.981155 0.744463 0.386437 O\n0.744463 0.763308 0.886437 O\n0.744463 0.763308 0.613563 O\n0.981155 0.744463 0.113563 O\n0.763308 0.018845 0.113563 O\n0.236692 0.981155 0.613563 O\n0.018845 0.255537 0.613563 O\n0.255537 0.236692 0.113563 O\n0.487450 0.086145 0.250000 O\n0.401305 0.487450 0.750000 O\n0.086145 0.598695 0.750000 O\n0.913855 0.401305 0.250000 O\n0.598695 0.512550 0.250000 O\n0.512550 0.913855 0.750000 O\n",
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"formula_full": "K4 Si6 Sn2 O18",
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"energy": -220.19545909,
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"spacegroup": 176
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{
"id": "mp-1008798",
"created_at": "2022-09-04T14:40:32.049793Z",
"structure_string": "Re1 N2\n1.0\n1.453872 -2.518180 0.000000\n1.453872 2.518180 0.000000\n0.000000 0.000000 3.934555\nRe N\n1 2\ndirect\n0.666667 0.333333 0.500000 Re\n0.000000 0.000000 0.828120 N\n0.000000 0.000000 0.171880 N\n",
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"density_atomic": 0.10413163695228614,
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"formula_full": "Re1 N2",
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"energy": -28.66749395,
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"updated_at": "2021-11-28T01:34:52.672000Z",
"spacegroup": 187
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{
"id": "mp-1064459",
"created_at": "2022-09-04T14:40:32.055677Z",
"structure_string": "P1 Br1\n1.0\n3.437410 0.000000 0.000000\n0.000000 3.437410 0.000000\n0.000000 0.000000 3.437410\nP Br\n1 1\ndirect\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 Br\n",
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"density": 4.533144266693646,
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"formula_full": "P1 Br1",
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},
{
"id": "mp-555946",
"created_at": "2022-09-04T14:40:32.175828Z",
"structure_string": "Pb8 C4 O12 F8\n1.0\n7.001418 0.000000 0.000000\n0.000000 8.174626 0.000000\n0.000000 0.000000 8.389761\nPb C O F\n8 4 12 8\ndirect\n0.553313 0.316632 0.341180 Pb\n0.446687 0.816632 0.158820 Pb\n0.053313 0.316632 0.658820 Pb\n0.446687 0.683368 0.658820 Pb\n0.053313 0.183368 0.158820 Pb\n0.946687 0.816632 0.841180 Pb\n0.553313 0.183368 0.841180 Pb\n0.946687 0.683368 0.341180 Pb\n0.250000 0.500000 0.019635 C\n0.250000 0.000000 0.519635 C\n0.750000 0.000000 0.480365 C\n0.750000 0.500000 0.980365 C\n0.750000 0.000000 0.325448 O\n0.250000 0.500000 0.174552 O\n0.805756 0.629865 0.057622 O\n0.305756 0.870135 0.442378 O\n0.694244 0.129865 0.557622 O\n0.750000 0.500000 0.825448 O\n0.194244 0.370135 0.942378 O\n0.694244 0.370135 0.057622 O\n0.805756 0.870135 0.557622 O\n0.250000 0.000000 0.674552 O\n0.305756 0.629865 0.942378 O\n0.194244 0.129865 0.442378 O\n0.100987 0.887173 0.113377 F\n0.600987 0.887173 0.886623 F\n0.899013 0.112827 0.886623 F\n0.399013 0.387173 0.613377 F\n0.600987 0.612827 0.386623 F\n0.899013 0.387173 0.386623 F\n0.100987 0.612827 0.613377 F\n0.399013 0.112827 0.113377 F\n",
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"density": 7.087932258230936,
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"volume": 480.1793597493194,
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"formula_full": "Pb8 C4 O12 F8",
"formula_reduced": "Pb2CO3F2",
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"energy": -209.58244582,
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{
"id": "mp-1190438",
"created_at": "2022-09-04T14:40:32.450865Z",
"structure_string": "Eu2 Co1 Te2 S2 O14\n1.0\n-5.303907 0.000000 0.000000\n-0.506464 -8.046806 0.000000\n2.327851 3.598097 7.162146\nEu Co Te S O\n2 1 2 2 14\ndirect\n0.090988 0.253956 0.989871 Eu\n0.909012 0.746044 0.010129 Eu\n0.000000 0.000000 0.500000 Co\n0.520485 0.265246 0.645655 Te\n0.479515 0.734754 0.354345 Te\n0.770495 0.245829 0.255511 S\n0.229505 0.754171 0.744489 S\n0.907376 0.406349 0.265844 O\n0.092624 0.593651 0.734156 O\n0.877325 0.223241 0.429736 O\n0.122675 0.776759 0.570264 O\n0.484959 0.271750 0.229568 O\n0.515041 0.728250 0.770432 O\n0.818442 0.078157 0.091429 O\n0.181558 0.921843 0.908571 O\n0.732841 0.426997 0.885758 O\n0.267159 0.573003 0.114242 O\n0.268193 0.173526 0.721094 O\n0.731807 0.826474 0.278906 O\n0.752610 0.067665 0.647650 O\n0.247390 0.932335 0.352350 O\n",
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"formula_full": "Eu2 Co1 Te2 S2 O14",
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{
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"structure_string": "Ru2 Cl6\n1.0\n3.280390 -5.681802 0.000000\n3.280390 5.681802 0.000000\n0.000000 0.000000 5.708643\nRu Cl\n2 6\ndirect\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.711168 0.000000 0.750000 Cl\n0.711168 0.711168 0.250000 Cl\n0.288832 0.000000 0.250000 Cl\n0.288832 0.288832 0.750000 Cl\n0.000000 0.711168 0.750000 Cl\n0.000000 0.288832 0.250000 Cl\n",
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{
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"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.250366 0.000000 0.000000\n0.232373 9.203190 0.000000\n0.201685 0.136108 10.081781\nLi Fe B O\n3 8 8 24\ndirect\n0.324365 0.328685 0.411961 Li\n0.325633 0.325019 0.918663 Li\n0.828999 0.824195 0.901527 Li\n0.175050 0.836366 0.634794 Fe\n0.183412 0.502309 0.128320 Fe\n0.312744 0.001930 0.878329 Fe\n0.326474 0.668364 0.375151 Fe\n0.676800 0.333901 0.636114 Fe\n0.666168 0.004954 0.126180 Fe\n0.835182 0.157922 0.375130 Fe\n0.821290 0.501340 0.879987 Fe\n0.165347 0.502267 0.619339 B\n0.165702 0.836645 0.129716 B\n0.342270 0.001562 0.381898 B\n0.333452 0.664524 0.875260 B\n0.661599 0.002265 0.629694 B\n0.676656 0.328233 0.125206 B\n0.832532 0.494227 0.378140 B\n0.827032 0.168230 0.877632 B\n0.095719 0.494654 0.353007 O\n0.083501 0.176342 0.877670 O\n0.184073 0.788401 0.834340 O\n0.244436 0.871309 0.428706 O\n0.197389 0.128571 0.382779 O\n0.208646 0.538218 0.910162 O\n0.329121 0.383846 0.610829 O\n0.326304 0.945828 0.086595 O\n0.248448 0.638296 0.577497 O\n0.265678 0.710504 0.185323 O\n0.418999 0.331746 0.114515 O\n0.408505 0.992117 0.667697 O\n0.593871 0.002300 0.333793 O\n0.590163 0.675513 0.879542 O\n0.672706 0.286044 0.831066 O\n0.728173 0.358638 0.418710 O\n0.675912 0.611700 0.368092 O\n0.696025 0.046008 0.924645 O\n0.831424 0.436371 0.081835 O\n0.828395 0.889617 0.647127 O\n0.742794 0.135548 0.573888 O\n0.793550 0.196798 0.177938 O\n0.907959 0.851078 0.108080 O\n0.916785 0.485646 0.663741 O\n",
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{
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"structure_string": "Dy4 Cu4 S8\n1.0\n3.958305 0.000000 0.000000\n0.000000 6.253583 0.000000\n0.000000 0.000000 13.477916\nDy Cu S\n4 4 8\ndirect\n0.250000 0.002338 0.633128 Dy\n0.750000 0.502338 0.866872 Dy\n0.750000 0.997662 0.366872 Dy\n0.250000 0.497662 0.133128 Dy\n0.250000 0.375297 0.452857 Cu\n0.750000 0.624703 0.547143 Cu\n0.250000 0.124703 0.952857 Cu\n0.750000 0.875297 0.047143 Cu\n0.750000 0.247486 0.538320 S\n0.750000 0.763154 0.705048 S\n0.250000 0.752514 0.461680 S\n0.750000 0.252514 0.038320 S\n0.250000 0.236846 0.294952 S\n0.250000 0.747486 0.961680 S\n0.250000 0.263154 0.794952 S\n0.750000 0.736846 0.205048 S\n",
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{
"id": "mp-1042380",
"created_at": "2022-09-04T14:40:32.069319Z",
"structure_string": "Sb4 As8 O28\n1.0\n9.546176 0.000000 0.000000\n0.000000 7.409935 0.000000\n0.000000 3.099595 9.392847\nSb As O\n4 8 28\ndirect\n0.931006 0.196344 0.706652 Sb\n0.431006 0.803656 0.793348 Sb\n0.068994 0.803656 0.293348 Sb\n0.568994 0.196344 0.206652 Sb\n0.749748 0.588613 0.750000 As\n0.249748 0.411387 0.750000 As\n0.250252 0.411387 0.250000 As\n0.750252 0.588613 0.250000 As\n0.708010 0.968275 0.962163 As\n0.208010 0.031725 0.537837 As\n0.291990 0.031725 0.037837 As\n0.791990 0.968275 0.462163 As\n0.682478 0.143283 0.041420 O\n0.182478 0.856717 0.458580 O\n0.317522 0.856717 0.958580 O\n0.817522 0.143283 0.541420 O\n0.568317 0.630927 0.730544 O\n0.068317 0.369073 0.769456 O\n0.431683 0.369073 0.269456 O\n0.931683 0.630927 0.230544 O\n0.823690 0.618093 0.890743 O\n0.323690 0.381907 0.609257 O\n0.176310 0.381907 0.109257 O\n0.676310 0.618093 0.390743 O\n0.830107 0.749410 0.588043 O\n0.330107 0.250590 0.911957 O\n0.169893 0.250590 0.411957 O\n0.669893 0.749410 0.088043 O\n0.908024 0.984446 0.326156 O\n0.408024 0.015554 0.173844 O\n0.091976 0.015554 0.673844 O\n0.591976 0.984446 0.826156 O\n0.732212 0.373273 0.214811 O\n0.232212 0.626727 0.285189 O\n0.267788 0.626727 0.785189 O\n0.767788 0.373273 0.714811 O\n0.621480 0.998728 0.393404 O\n0.121480 0.001272 0.106596 O\n0.378520 0.001272 0.606596 O\n0.878520 0.998728 0.893404 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sb",
"As",
"O"
],
"chemical_system": "As-O-Sb",
"density": 3.8348243074996304,
"density_atomic": 0.06020310735328569,
"volume": 664.4175318936744,
"volume_molar": 10.003039751188743,
"formula_full": "Sb4 As8 O28",
"formula_reduced": "SbAs2O7",
"formula_anonymous": "AB2C7",
"energy": -252.99914335,
"energy_per_atom": -6.32497858375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.76314335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.674000Z",
"spacegroup": 14
},
{
"id": "mp-1232258",
"created_at": "2022-09-04T14:40:32.093065Z",
"structure_string": "Lu4 Mg2 Se8\n1.0\n-4.260125 4.260125 4.392400\n4.260125 -4.260125 4.392400\n4.260125 4.260125 -4.392400\nLu Mg Se\n4 2 8\ndirect\n0.875000 0.756885 0.381885 Lu\n0.506885 0.125000 0.881885 Lu\n0.375000 0.493115 0.618115 Lu\n0.243115 0.625000 0.118115 Lu\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.508841 0.379508 0.259828 Se\n0.750987 0.491159 0.870668 Se\n0.119680 0.249013 0.740172 Se\n0.620492 0.880320 0.129332 Se\n0.241159 0.000987 0.370668 Se\n0.999013 0.369680 0.240172 Se\n0.630320 0.870492 0.629332 Se\n0.129508 0.758841 0.759828 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"Se"
],
"chemical_system": "Lu-Mg-Se",
"density": 7.187392229898821,
"density_atomic": 0.043905757753122734,
"volume": 318.86478485852507,
"volume_molar": 13.716061555893964,
"formula_full": "Lu4 Mg2 Se8",
"formula_reduced": "Lu2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -74.74603116,
"energy_per_atom": -5.339002225714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.97003116,
"band_gap": 1.9156,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.855000Z",
"spacegroup": 122
}
]
}