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{
"id": "mp-2898",
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"structure_string": "Ca2 Au4 O8\n1.0\n-3.052507 3.052507 5.111014\n3.052507 -3.052507 5.111014\n3.052507 3.052507 -5.111014\nCa Au O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.375000 0.625000 0.750000 Au\n0.375000 0.125000 0.750000 Au\n0.875000 0.625000 0.250000 Au\n0.375000 0.625000 0.250000 Au\n0.042065 0.405706 0.045811 O\n0.746255 0.292065 0.136359 O\n0.155706 0.609895 0.863641 O\n0.359895 0.996255 0.954189 O\n0.707935 0.844294 0.454189 O\n0.003745 0.957935 0.363641 O\n0.390105 0.253745 0.545811 O\n0.594294 0.640105 0.636359 O\n",
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{
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"structure_string": "Mn1 Sb1 Ir1\n1.0\n0.000000 3.058001 3.058001\n3.058001 0.000000 3.058001\n3.058001 3.058001 0.000000\nMn Sb Ir\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ir\n",
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{
"id": "mp-541289",
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"structure_string": "Y12 S18\n1.0\n4.044194 0.000000 0.000000\n0.000000 10.234052 0.000000\n0.000000 2.660591 17.470381\nY S\n12 18\ndirect\n0.250000 0.810832 0.020666 Y\n0.750000 0.189168 0.979334 Y\n0.250000 0.875490 0.430144 Y\n0.750000 0.124510 0.569856 Y\n0.250000 0.170815 0.781067 Y\n0.750000 0.829185 0.218933 Y\n0.250000 0.812735 0.720466 Y\n0.750000 0.187265 0.279534 Y\n0.250000 0.513562 0.398811 Y\n0.750000 0.486438 0.601189 Y\n0.250000 0.450447 0.115085 Y\n0.750000 0.549553 0.884915 Y\n0.250000 0.948600 0.575160 S\n0.750000 0.051400 0.424840 S\n0.250000 0.731783 0.873161 S\n0.750000 0.268217 0.126839 S\n0.250000 0.384983 0.966618 S\n0.750000 0.615017 0.033382 S\n0.250000 0.361730 0.281569 S\n0.750000 0.638270 0.718431 S\n0.250000 0.992524 0.268105 S\n0.750000 0.007476 0.731895 S\n0.250000 0.289528 0.630232 S\n0.750000 0.710472 0.369768 S\n0.250000 0.049336 0.924267 S\n0.750000 0.950664 0.075733 S\n0.250000 0.679539 0.183433 S\n0.750000 0.320461 0.816567 S\n0.250000 0.632286 0.531931 S\n0.750000 0.367714 0.468069 S\n",
"nsites": 30,
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"elements": [
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],
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"formula_full": "Y12 S18",
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"spacegroup": 11
},
{
"id": "mp-1202647",
"created_at": "2022-09-04T14:42:05.561646Z",
"structure_string": "La8 Sb4 S20 Br4\n1.0\n5.515887 0.000000 0.000000\n0.000000 8.992057 0.000000\n0.000000 0.000000 18.074306\nLa Sb S Br\n8 4 20 4\ndirect\n0.250000 0.274417 0.470319 La\n0.250000 0.774417 0.029681 La\n0.750000 0.725583 0.529681 La\n0.750000 0.225583 0.970319 La\n0.250000 0.344587 0.199826 La\n0.250000 0.844587 0.300174 La\n0.750000 0.655413 0.800174 La\n0.750000 0.155413 0.699826 La\n0.750000 0.513824 0.330937 Sb\n0.750000 0.013824 0.169063 Sb\n0.250000 0.486176 0.669063 Sb\n0.250000 0.986176 0.830937 Sb\n0.061225 0.154865 0.326733 S\n0.438775 0.654865 0.173267 S\n0.561225 0.845135 0.673267 S\n0.938775 0.345135 0.826733 S\n0.938775 0.845135 0.673267 S\n0.561225 0.345135 0.826733 S\n0.438775 0.154865 0.326733 S\n0.061225 0.654865 0.173267 S\n0.750000 0.426477 0.457282 S\n0.750000 0.926477 0.042718 S\n0.250000 0.573523 0.542718 S\n0.250000 0.073523 0.957282 S\n0.250000 0.520332 0.346388 S\n0.250000 0.020332 0.153612 S\n0.750000 0.479668 0.653612 S\n0.750000 0.979668 0.846388 S\n0.750000 0.781807 0.357776 S\n0.750000 0.281807 0.142224 S\n0.250000 0.218193 0.642224 S\n0.250000 0.718193 0.857776 S\n0.250000 0.403681 0.028014 Br\n0.250000 0.903681 0.471986 Br\n0.750000 0.596319 0.971986 Br\n0.750000 0.096319 0.528014 Br\n",
"nsites": 36,
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"elements": [
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"S",
"Br"
],
"chemical_system": "Br-La-S-Sb",
"density": 4.7404245809190515,
"density_atomic": 0.040157480615724266,
"volume": 896.4705815210842,
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"formula_full": "La8 Sb4 S20 Br4",
"formula_reduced": "La2SbS5Br",
"formula_anonymous": "ABC2D5",
"energy": -207.89765612,
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"updated_at": "2021-11-28T01:35:35.227000Z",
"spacegroup": 62
},
{
"id": "mp-4497",
"created_at": "2022-09-04T14:42:14.305268Z",
"structure_string": "Si4 N4 O2\n1.0\n2.772916 -4.482333 0.000000\n2.772916 4.482333 0.000000\n0.000000 0.000000 4.895293\nSi N O\n4 4 2\ndirect\n0.672479 0.026702 0.729183 Si\n0.327521 0.973298 0.229183 Si\n0.973298 0.327521 0.229183 Si\n0.026702 0.672479 0.729183 Si\n0.657080 0.096167 0.385105 N\n0.342920 0.903833 0.885105 N\n0.903833 0.342920 0.885105 N\n0.096167 0.657080 0.385105 N\n0.790680 0.790680 0.778703 O\n0.209320 0.209320 0.278703 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "N-O-Si",
"density": 2.734179832388292,
"density_atomic": 0.08217703770213182,
"volume": 121.68849449461942,
"volume_molar": 7.328252427190832,
"formula_full": "Si4 N4 O2",
"formula_reduced": "Si2N2O",
"formula_anonymous": "AB2C2",
"energy": -84.13852492000001,
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"updated_at": "2021-11-28T01:35:37.280000Z",
"spacegroup": 36
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{
"id": "mp-707333",
"created_at": "2022-09-04T14:42:15.618102Z",
"structure_string": "Na12 Si4 H12 O20\n1.0\n6.010688 0.000000 0.000000\n0.000000 7.979296 0.000000\n0.000000 2.962303 10.881966\nNa Si H O\n12 4 12 20\ndirect\n0.511038 0.749876 0.834661 Na\n0.011038 0.250124 0.665339 Na\n0.488962 0.250124 0.165339 Na\n0.988962 0.749876 0.334661 Na\n0.807326 0.601056 0.068270 Na\n0.307326 0.398944 0.431730 Na\n0.192674 0.398944 0.931730 Na\n0.692674 0.601056 0.568270 Na\n0.256080 0.021461 0.940105 Na\n0.756080 0.978539 0.559895 Na\n0.743920 0.978539 0.059895 Na\n0.243920 0.021461 0.440105 Na\n0.706120 0.307937 0.864130 Si\n0.206120 0.692063 0.635870 Si\n0.293880 0.692063 0.135870 Si\n0.793880 0.307937 0.364130 Si\n0.402329 0.429708 0.667086 H\n0.902329 0.570292 0.832914 H\n0.597671 0.570292 0.332914 H\n0.097671 0.429708 0.167086 H\n0.884818 0.012679 0.824958 H\n0.384818 0.987321 0.675042 H\n0.115182 0.987321 0.175042 H\n0.615182 0.012679 0.324958 H\n0.972697 0.839157 0.784055 H\n0.472697 0.160843 0.715945 H\n0.027303 0.160843 0.215945 H\n0.527303 0.839157 0.284055 H\n0.770947 0.508019 0.884614 O\n0.270947 0.491981 0.615386 O\n0.229053 0.491981 0.115386 O\n0.729053 0.508019 0.384614 O\n0.512165 0.229200 0.963956 O\n0.012165 0.770800 0.536044 O\n0.487835 0.770800 0.036044 O\n0.987835 0.229200 0.463956 O\n0.933961 0.188475 0.888176 O\n0.433961 0.811525 0.611824 O\n0.066039 0.811525 0.111824 O\n0.566039 0.188475 0.388176 O\n0.630277 0.337623 0.719308 O\n0.130277 0.662377 0.780692 O\n0.369723 0.662377 0.280692 O\n0.869723 0.337623 0.219308 O\n0.848223 0.926996 0.776618 O\n0.348223 0.073004 0.723382 O\n0.151777 0.073004 0.223382 O\n0.651777 0.926996 0.276618 O\n",
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"volume": 521.9106102676852,
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"formula_full": "Na12 Si4 H12 O20",
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"energy": -276.46609572,
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{
"id": "mp-556960",
"created_at": "2022-09-04T14:42:05.485995Z",
"structure_string": "Sr6 Fe4 Se12 O36\n1.0\n13.648898 -4.460326 0.000000\n13.648898 4.460326 0.000000\n12.191307 0.000000 7.586762\nSr Fe Se O\n6 4 12 36\ndirect\n0.838346 0.661654 0.250000 Sr\n0.250000 0.838346 0.661654 Sr\n0.161654 0.338346 0.750000 Sr\n0.750000 0.161654 0.338346 Sr\n0.338346 0.750000 0.161654 Sr\n0.661654 0.250000 0.838346 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.912044 0.193396 0.482997 Se\n0.806604 0.517003 0.087956 Se\n0.017003 0.306604 0.587956 Se\n0.193396 0.482997 0.912044 Se\n0.587956 0.017003 0.306604 Se\n0.482997 0.912044 0.193396 Se\n0.982997 0.693396 0.412044 Se\n0.517003 0.087956 0.806604 Se\n0.693396 0.412044 0.982997 Se\n0.087956 0.806604 0.517003 Se\n0.412044 0.982997 0.693396 Se\n0.306604 0.587956 0.017003 Se\n0.551318 0.846640 0.437178 O\n0.662453 0.683563 0.994624 O\n0.153360 0.562822 0.448682 O\n0.937178 0.346640 0.051318 O\n0.332896 0.572332 0.688011 O\n0.811989 0.927668 0.167104 O\n0.062822 0.653360 0.948682 O\n0.005376 0.337547 0.316437 O\n0.948682 0.062822 0.653360 O\n0.072332 0.832896 0.188011 O\n0.816437 0.837547 0.505376 O\n0.162453 0.494624 0.183563 O\n0.311989 0.667104 0.427668 O\n0.994624 0.662453 0.683563 O\n0.688011 0.332896 0.572332 O\n0.505376 0.816437 0.837547 O\n0.448682 0.153360 0.562822 O\n0.572332 0.688011 0.332896 O\n0.667104 0.427668 0.311989 O\n0.846640 0.437178 0.551318 O\n0.051318 0.937178 0.346640 O\n0.316437 0.005376 0.337547 O\n0.562822 0.448682 0.153360 O\n0.346640 0.051318 0.937178 O\n0.183563 0.162453 0.494624 O\n0.494624 0.183563 0.162453 O\n0.337547 0.316437 0.005376 O\n0.927668 0.167104 0.811989 O\n0.437178 0.551318 0.846640 O\n0.832896 0.188011 0.072332 O\n0.653360 0.948682 0.062822 O\n0.188011 0.072332 0.832896 O\n0.837547 0.505376 0.816437 O\n0.683563 0.994624 0.662453 O\n0.167104 0.811989 0.927668 O\n0.427668 0.311989 0.667104 O\n",
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"volume": 923.7419061527507,
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"formula_full": "Sr6 Fe4 Se12 O36",
"formula_reduced": "Sr3Fe2(SeO3)6",
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"energy": -374.97799759,
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{
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"structure_string": "Fe3 As2 O16\n1.0\n5.911615 5.249408 0.000000\n-5.911615 5.249408 0.000000\n0.000000 1.319301 4.476678\nFe As O\n3 2 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.634370 0.365630 0.000000 Fe\n0.365630 0.634370 0.000000 Fe\n0.316616 0.316616 0.644365 As\n0.683384 0.683384 0.355635 As\n0.151468 0.151468 0.636837 O\n0.848532 0.848532 0.363163 O\n0.408535 0.408535 0.264262 O\n0.591465 0.591465 0.735738 O\n0.233023 0.477952 0.794560 O\n0.477952 0.233023 0.794560 O\n0.766977 0.522048 0.205440 O\n0.522048 0.766977 0.205440 O\n0.942867 0.204928 0.134338 O\n0.204928 0.942867 0.134338 O\n0.057133 0.795072 0.865662 O\n0.795072 0.057133 0.865662 O\n0.157085 0.677313 0.225720 O\n0.677313 0.157085 0.225720 O\n0.842915 0.322687 0.774280 O\n0.322687 0.842915 0.774280 O\n",
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{
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"created_at": "2022-09-04T14:42:14.327451Z",
"structure_string": "Y4 Mg2 Se8\n1.0\n0.000000 5.851978 5.851978\n5.851978 0.000000 5.851978\n5.851978 5.851978 0.000000\nY Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.625000 Y\n0.125000 0.625000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.870511 0.870511 0.388468 Se\n0.379489 0.861532 0.379489 Se\n0.379489 0.379489 0.861532 Se\n0.870511 0.870511 0.870511 Se\n0.870511 0.388468 0.870511 Se\n0.861532 0.379489 0.379489 Se\n0.379489 0.379489 0.379489 Se\n0.388468 0.870511 0.870511 Se\n",
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{
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}