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{
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"results": [
{
"id": "mp-1208155",
"created_at": "2022-09-04T14:48:10.316375Z",
"structure_string": "Tl2 In8 S10 Cl2\n1.0\n0.000000 -3.994895 0.000000\n-9.096783 0.000000 0.565128\n-0.044389 0.000000 -15.229826\nTl In S Cl\n2 8 10 2\ndirect\n0.750000 0.607203 0.656520 Tl\n0.250000 0.392797 0.343480 Tl\n0.750000 0.236521 0.793765 In\n0.250000 0.763479 0.206235 In\n0.750000 0.868657 0.437058 In\n0.250000 0.131343 0.562942 In\n0.750000 0.341205 0.053294 In\n0.250000 0.658795 0.946706 In\n0.750000 0.953146 0.854514 In\n0.250000 0.046854 0.145486 In\n0.750000 0.467697 0.899879 S\n0.250000 0.532303 0.100121 S\n0.750000 0.831584 0.000590 S\n0.250000 0.168416 0.999410 S\n0.750000 0.966607 0.600214 S\n0.250000 0.033393 0.399786 S\n0.750000 0.206781 0.201862 S\n0.250000 0.793219 0.798138 S\n0.750000 0.688285 0.300931 S\n0.250000 0.311715 0.699069 S\n0.750000 0.326565 0.503873 Cl\n0.250000 0.673435 0.496127 Cl\n",
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{
"id": "mp-669353",
"created_at": "2022-09-04T14:40:55.468522Z",
"structure_string": "Cs8 Te4 O16\n1.0\n6.747130 0.000000 0.000000\n0.000000 8.739824 0.000000\n0.000000 0.000000 11.947660\nCs Te O\n8 4 16\ndirect\n0.750000 0.672639 0.415563 Cs\n0.250000 0.003519 0.285566 Cs\n0.750000 0.996481 0.714434 Cs\n0.250000 0.327361 0.584437 Cs\n0.250000 0.503519 0.214434 Cs\n0.250000 0.827361 0.915563 Cs\n0.750000 0.172639 0.084437 Cs\n0.750000 0.496481 0.785566 Cs\n0.750000 0.719139 0.078274 Te\n0.750000 0.219139 0.421726 Te\n0.250000 0.280861 0.921726 Te\n0.250000 0.780861 0.578274 Te\n0.750000 0.308048 0.562821 O\n0.525374 0.786309 0.152908 O\n0.250000 0.491934 0.929299 O\n0.250000 0.991934 0.570701 O\n0.474626 0.213691 0.847092 O\n0.750000 0.808048 0.937179 O\n0.250000 0.191952 0.062821 O\n0.474626 0.713691 0.652908 O\n0.025374 0.213691 0.847092 O\n0.974626 0.786309 0.152908 O\n0.974626 0.286309 0.347092 O\n0.750000 0.508066 0.070701 O\n0.525374 0.286309 0.347092 O\n0.025374 0.713691 0.652908 O\n0.250000 0.691952 0.437179 O\n0.750000 0.008066 0.429299 O\n",
"nsites": 28,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Cs-O-Te",
"density": 4.312297384535007,
"density_atomic": 0.03974233786498496,
"volume": 704.5383212010141,
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"formula_full": "Cs8 Te4 O16",
"formula_reduced": "Cs2TeO4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:00.127000Z",
"spacegroup": 62
},
{
"id": "mp-1211671",
"created_at": "2022-09-04T14:46:41.674502Z",
"structure_string": "La6 Ge10\n1.0\n0.000000 7.203883 9.152772\n3.053107 0.000000 9.152772\n3.053107 7.203883 0.000000\nLa Ge\n6 10\ndirect\n0.486018 0.349410 0.130852 La\n0.130852 0.033720 0.486018 La\n0.900590 0.763982 0.216280 La\n0.216280 0.119148 0.900590 La\n0.552466 0.447534 0.552466 La\n0.802466 0.697534 0.802466 La\n0.471810 0.203232 0.804379 Ge\n0.804379 0.520579 0.471810 Ge\n0.046768 0.778190 0.729421 Ge\n0.729421 0.445621 0.046768 Ge\n0.598643 0.759893 0.326205 Ge\n0.326205 0.315259 0.598643 Ge\n0.490107 0.651357 0.934741 Ge\n0.934741 0.923795 0.490107 Ge\n0.988127 0.011873 0.988127 Ge\n0.238127 0.261873 0.238127 Ge\n",
"nsites": 16,
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"elements": [
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"density": 6.433330100810028,
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"formula_full": "La6 Ge10",
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},
{
"id": "mp-5125",
"created_at": "2022-09-04T14:46:10.734756Z",
"structure_string": "Na12 Fe4 Se12\n1.0\n7.232129 0.000000 0.000000\n0.000000 7.481285 0.000000\n0.000000 7.168212 13.022571\nNa Fe Se\n12 4 12\ndirect\n0.017165 0.124552 0.592995 Na\n0.517165 0.875448 0.907005 Na\n0.482835 0.124552 0.092995 Na\n0.982835 0.875448 0.407005 Na\n0.000112 0.495955 0.276423 Na\n0.500112 0.504045 0.223577 Na\n0.999888 0.504045 0.723577 Na\n0.516700 0.048689 0.613775 Na\n0.983300 0.048689 0.113775 Na\n0.483300 0.951311 0.386225 Na\n0.016700 0.951311 0.886225 Na\n0.499888 0.495955 0.776423 Na\n0.620145 0.500400 0.425885 Fe\n0.379855 0.499600 0.574115 Fe\n0.120145 0.499600 0.074115 Fe\n0.879855 0.500400 0.925885 Fe\n0.216468 0.200762 0.225468 Se\n0.288656 0.487733 0.423606 Se\n0.211344 0.487733 0.923606 Se\n0.711344 0.512267 0.576394 Se\n0.788656 0.512267 0.076394 Se\n0.716468 0.799238 0.274532 Se\n0.783532 0.799238 0.774532 Se\n0.283532 0.200762 0.725468 Se\n0.742322 0.204274 0.426975 Se\n0.242322 0.795726 0.073025 Se\n0.257678 0.795726 0.573025 Se\n0.757678 0.204274 0.926975 Se\n",
"nsites": 28,
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"elements": [
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"Fe",
"Se"
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"chemical_system": "Fe-Na-Se",
"density": 3.409664637076701,
"density_atomic": 0.039739182966447364,
"volume": 704.5942545834672,
"volume_molar": 15.154163499246126,
"formula_full": "Na12 Fe4 Se12",
"formula_reduced": "Na3FeSe3",
"formula_anonymous": "AB3C3",
"energy": -119.47625626,
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"updated_at": "2021-11-28T01:37:21.361000Z",
"spacegroup": 14
},
{
"id": "mp-1194033",
"created_at": "2022-09-04T14:40:07.855832Z",
"structure_string": "Ca8 Si4 S16\n1.0\n0.000000 0.000000 -6.246998\n0.000000 -8.180574 0.000000\n-13.787501 0.000000 0.000000\nCa Si S\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.006112 0.750000 0.272566 Ca\n0.493888 0.750000 0.772566 Ca\n0.993888 0.250000 0.727434 Ca\n0.506112 0.250000 0.227434 Ca\n0.590998 0.750000 0.093714 Si\n0.909002 0.750000 0.593714 Si\n0.409002 0.250000 0.906286 Si\n0.090998 0.250000 0.406286 Si\n0.729571 0.958377 0.165438 S\n0.770429 0.541623 0.665438 S\n0.270429 0.458377 0.834562 S\n0.229571 0.041623 0.334562 S\n0.270429 0.041623 0.834562 S\n0.229571 0.458377 0.334562 S\n0.729571 0.541623 0.165438 S\n0.770429 0.958377 0.665438 S\n0.251747 0.750000 0.095258 S\n0.248253 0.750000 0.595258 S\n0.748253 0.250000 0.904742 S\n0.751747 0.250000 0.404742 S\n0.719742 0.750000 0.948634 S\n0.780258 0.750000 0.448634 S\n0.280258 0.250000 0.051366 S\n0.219742 0.250000 0.551366 S\n",
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"volume": 704.5968566888763,
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"formula_full": "Ca8 Si4 S16",
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"energy": -155.24977218,
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"spacegroup": 62
},
{
"id": "mp-571387",
"created_at": "2022-09-04T14:43:54.815361Z",
"structure_string": "Mg2 Cl4\n1.0\n3.669437 0.000000 0.000000\n0.000000 6.320725 0.000000\n0.000000 0.000000 6.509921\nMg Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.250000 0.727027 Cl\n0.500000 0.250000 0.171598 Cl\n0.000000 0.750000 0.272973 Cl\n0.500000 0.750000 0.828402 Cl\n",
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"formula_full": "Mg2 Cl4",
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"spacegroup": 51
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{
"id": "mp-1210562",
"created_at": "2022-09-04T14:46:20.406722Z",
"structure_string": "Pd8 S32 N32\n1.0\n15.070175 0.000000 0.000000\n0.000000 9.008952 0.000000\n0.000000 0.161491 13.345797\nPd S N\n8 32 32\ndirect\n0.872905 0.631281 0.133329 Pd\n0.127095 0.368719 0.866671 Pd\n0.372905 0.868719 0.866671 Pd\n0.627095 0.131281 0.133329 Pd\n0.623870 0.694264 0.634789 Pd\n0.376130 0.305736 0.365211 Pd\n0.123870 0.805736 0.365211 Pd\n0.876130 0.194264 0.634789 Pd\n0.871553 0.524274 0.581308 S\n0.128447 0.475726 0.418692 S\n0.371553 0.975726 0.418692 S\n0.628447 0.024274 0.581308 S\n0.883869 0.874545 0.096452 S\n0.116131 0.125455 0.903548 S\n0.383869 0.625455 0.903548 S\n0.616131 0.374545 0.096452 S\n0.628913 0.767075 0.473021 S\n0.371087 0.232925 0.526979 S\n0.128913 0.732925 0.526979 S\n0.871087 0.267075 0.473021 S\n0.371723 0.542345 0.199726 S\n0.628277 0.457655 0.800274 S\n0.871723 0.957655 0.800274 S\n0.128277 0.042345 0.199726 S\n0.890702 0.953350 0.596132 S\n0.109298 0.046650 0.403868 S\n0.390702 0.546650 0.403868 S\n0.609298 0.453350 0.596132 S\n0.364800 0.935133 0.028441 S\n0.635200 0.064867 0.971559 S\n0.864800 0.564867 0.971559 S\n0.135200 0.435133 0.028441 S\n0.865586 0.858404 0.300625 S\n0.134414 0.141596 0.699375 S\n0.365586 0.641596 0.699375 S\n0.634414 0.358404 0.300625 S\n0.623922 0.803750 0.078832 S\n0.376078 0.196250 0.921168 S\n0.123922 0.696250 0.921168 S\n0.876078 0.303750 0.078832 S\n0.886200 0.858443 0.701070 N\n0.113800 0.141557 0.298930 N\n0.386200 0.641557 0.298930 N\n0.613800 0.358443 0.701070 N\n0.133452 0.615689 0.030001 N\n0.866548 0.384311 0.969999 N\n0.633452 0.884311 0.969999 N\n0.366548 0.115689 0.030001 N\n0.879157 0.963644 0.202223 N\n0.120843 0.036356 0.797777 N\n0.379157 0.536356 0.797777 N\n0.620843 0.463644 0.202223 N\n0.863375 0.691206 0.277612 N\n0.136625 0.308794 0.722388 N\n0.363375 0.808794 0.722388 N\n0.636625 0.191206 0.277612 N\n0.625705 0.911006 0.669130 N\n0.374295 0.088994 0.330870 N\n0.125705 0.588994 0.330870 N\n0.874295 0.411006 0.669130 N\n0.621404 0.913532 0.166930 N\n0.378596 0.086468 0.833070 N\n0.121404 0.586468 0.833070 N\n0.878596 0.413532 0.166930 N\n0.132472 0.873840 0.221218 N\n0.867528 0.126160 0.778782 N\n0.632472 0.626160 0.778782 N\n0.367528 0.373840 0.221218 N\n0.631982 0.947441 0.471903 N\n0.368018 0.052559 0.528097 N\n0.131982 0.552559 0.528097 N\n0.868018 0.447441 0.471903 N\n",
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{
"id": "mp-1206635",
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"structure_string": "Na2 Sn1 Hg1\n1.0\n0.000000 3.692154 3.692154\n3.692154 0.000000 3.692154\n3.692154 3.692154 0.000000\nNa Sn Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Hg\n",
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{
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"structure_string": "Sr2 Cu2 O3\n1.0\n0.000000 5.787947 7.316233\n2.080024 0.000000 7.316233\n2.080024 5.787947 0.000000\nSr Cu O\n2 2 3\ndirect\n0.390378 0.390378 0.609622 Sr\n0.609622 0.609622 0.390378 Sr\n0.829923 0.170077 0.829923 Cu\n0.170077 0.829923 0.170077 Cu\n0.338002 0.661998 0.338002 O\n0.661998 0.338002 0.661998 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-979258",
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"structure_string": "Tm2 Cd1 Hg1\n1.0\n0.000000 3.692220 3.692220\n3.692220 0.000000 3.692220\n3.692220 3.692220 0.000000\nTm Cd Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
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"spacegroup": 225
},
{
"id": "mp-866816",
"created_at": "2022-09-04T14:48:28.740162Z",
"structure_string": "Ca1 Sn1 S3\n1.0\n5.011115 0.000000 0.000000\n0.000000 5.011115 0.000000\n0.000000 0.000000 5.011115\nCa Sn S\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.3647841962276615,
"density_atomic": 0.03973442163538151,
"volume": 125.83547952155797,
"volume_molar": 15.15597940561839,
"formula_full": "Ca1 Sn1 S3",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -22.96432505,
"energy_per_atom": -4.59286501,
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"updated_at": "2021-11-28T01:39:25.820000Z",
"spacegroup": 221
},
{
"id": "mp-1105115",
"created_at": "2022-09-04T14:42:40.786648Z",
"structure_string": "P2 Se6 N4 O2\n1.0\n6.940726 0.271905 2.929129\n3.169590 6.101969 4.382944\n1.608067 1.778250 10.044602\nP Se N O\n2 6 4 2\ndirect\n0.005910 0.085299 0.853681 P\n0.994090 0.914701 0.146319 P\n0.813347 0.500777 0.724234 Se\n0.186653 0.499223 0.275766 Se\n0.826483 0.663148 0.852165 Se\n0.173517 0.336852 0.147835 Se\n0.393782 0.015921 0.727154 Se\n0.606218 0.984079 0.272846 Se\n0.464064 0.175854 0.079006 N\n0.535936 0.824146 0.920994 N\n0.651664 0.304838 0.473699 N\n0.348336 0.695162 0.526301 N\n0.706053 0.328254 0.545028 O\n0.293947 0.671746 0.454972 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "N-O-P-Se",
"density": 2.9395710003069353,
"density_atomic": 0.039734164385298816,
"volume": 352.34162380371686,
"volume_molar": 15.156077529663927,
"formula_full": "P2 Se6 N4 O2",
"formula_reduced": "PSe3N2O",
"formula_anonymous": "ABC2D3",
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"energy_per_atom": -5.177059322142858,
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"updated_at": "2021-11-28T01:35:54.308000Z",
"spacegroup": 2
}
]
}