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{
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{
"id": "mp-753712",
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"structure_string": "Y2 I2 O2\n1.0\n3.953166 0.000000 0.000000\n0.000000 3.953166 0.000000\n0.000000 0.000000 9.589777\nY I O\n2 2 2\ndirect\n0.000000 0.500000 0.114328 Y\n0.500000 0.000000 0.885672 Y\n0.000000 0.500000 0.684363 I\n0.500000 0.000000 0.315637 I\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "K4 Zn2 Br8\n1.0\n7.663147 0.000000 0.000000\n0.000000 7.418745 0.000000\n0.000000 2.949933 8.800004\nK Zn Br\n4 2 8\ndirect\n0.757062 0.227889 0.572124 K\n0.257062 0.772111 0.427876 K\n0.756360 0.288494 0.047447 K\n0.256360 0.711506 0.952553 K\n0.742683 0.719771 0.204215 Zn\n0.242683 0.280229 0.795785 Zn\n0.729528 0.896795 0.934116 Br\n0.229528 0.103205 0.065884 Br\n0.732785 0.922381 0.364784 Br\n0.232785 0.077619 0.635216 Br\n0.997893 0.511956 0.260048 Br\n0.497893 0.488044 0.739952 Br\n0.498880 0.494750 0.266490 Br\n0.998880 0.505250 0.733510 Br\n",
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},
{
"id": "mp-5386",
"created_at": "2022-09-04T14:39:15.866945Z",
"structure_string": "Er1 Si2 Rh2\n1.0\n-2.028376 2.028376 4.974245\n2.028376 -2.028376 4.974245\n2.028376 2.028376 -4.974245\nEr Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.620974 0.620974 0.000000 Si\n0.379026 0.379026 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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"volume": 81.86232781400633,
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"formula_full": "Er1 Si2 Rh2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "mp-1029306",
"created_at": "2022-09-04T14:42:49.336959Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.698152 -2.941286 0.000000\n1.698152 2.941286 0.000000\n0.000000 0.000000 38.746088\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.706197 Te\n0.333333 0.666667 0.045523 Te\n0.333333 0.666667 0.142290 Te\n0.000000 0.000000 0.608859 Te\n0.000000 0.000000 0.093897 Mo\n0.000000 0.000000 0.469653 W\n0.333333 0.666667 0.281837 W\n0.333333 0.666667 0.657550 W\n0.000000 0.000000 0.324596 Se\n0.000000 0.000000 0.239037 Se\n0.333333 0.666667 0.430762 S\n0.333333 0.666667 0.508546 S\n",
"nsites": 12,
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"elements": [
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"formula_full": "Te4 Mo1 W3 Se2 S2",
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{
"id": "mp-781948",
"created_at": "2022-09-04T14:42:23.023756Z",
"structure_string": "Na8 Ti8 O20\n1.0\n5.514725 0.000000 0.000000\n0.000000 6.719953 0.000000\n0.000000 0.000000 16.615767\nNa Ti O\n8 8 20\ndirect\n0.784807 0.099042 0.943739 Na\n0.215193 0.099042 0.443739 Na\n0.284807 0.400958 0.943739 Na\n0.715193 0.400958 0.443739 Na\n0.284807 0.599042 0.556261 Na\n0.715193 0.599042 0.056261 Na\n0.784807 0.900958 0.556261 Na\n0.215193 0.900958 0.056261 Na\n0.297895 0.103673 0.650188 Ti\n0.702105 0.103673 0.150188 Ti\n0.797895 0.396327 0.650188 Ti\n0.202105 0.396327 0.150188 Ti\n0.202105 0.603673 0.349812 Ti\n0.797895 0.603673 0.849812 Ti\n0.297895 0.896327 0.849812 Ti\n0.702105 0.896327 0.349812 Ti\n0.226607 0.000000 0.750000 O\n0.773393 0.000000 0.250000 O\n0.216094 0.060735 0.927643 O\n0.783906 0.060735 0.427643 O\n0.628170 0.157559 0.636705 O\n0.371830 0.157559 0.136705 O\n0.128170 0.342441 0.636705 O\n0.871830 0.342441 0.136705 O\n0.716094 0.439265 0.927643 O\n0.283906 0.439265 0.427643 O\n0.726607 0.500000 0.750000 O\n0.273393 0.500000 0.250000 O\n0.716094 0.560735 0.572357 O\n0.283906 0.560735 0.072357 O\n0.128170 0.657559 0.863295 O\n0.871830 0.657559 0.363295 O\n0.628170 0.842441 0.863295 O\n0.371830 0.842441 0.363295 O\n0.216094 0.939265 0.572357 O\n0.783906 0.939265 0.072357 O\n",
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"volume": 615.7586050210577,
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"formula_full": "Na8 Ti8 O20",
"formula_reduced": "Na2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy": -281.59328378000004,
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},
{
"id": "mp-542554",
"created_at": "2022-09-04T14:46:27.660603Z",
"structure_string": "Cu6 As8 H36 C16 I6 N4 O8\n1.0\n9.408170 6.291103 0.000000\n-9.408170 6.291103 0.000000\n0.000000 2.934925 10.868182\nCu As H C I N O\n6 8 36 16 6 4 8\ndirect\n0.873850 0.126150 0.750000 Cu\n0.126150 0.873850 0.250000 Cu\n0.146371 0.456563 0.745700 Cu\n0.543437 0.853629 0.754300 Cu\n0.853629 0.543437 0.254300 Cu\n0.456563 0.146371 0.245700 Cu\n0.881476 0.259809 0.562197 As\n0.740191 0.118524 0.937803 As\n0.118524 0.740191 0.437803 As\n0.259809 0.881476 0.062197 As\n0.170965 0.482378 0.529541 As\n0.517622 0.829035 0.970459 As\n0.829035 0.517622 0.470459 As\n0.482378 0.170965 0.029541 As\n0.868032 0.120721 0.403920 H\n0.879279 0.131968 0.096080 H\n0.131968 0.879279 0.596080 H\n0.120721 0.868032 0.903920 H\n0.713335 0.128778 0.453242 H\n0.871222 0.286665 0.046758 H\n0.286665 0.871222 0.546758 H\n0.128778 0.713335 0.953242 H\n0.843968 0.265581 0.345785 H\n0.734419 0.156032 0.154215 H\n0.156032 0.734419 0.654215 H\n0.265581 0.843968 0.845785 H\n0.402537 0.501044 0.465964 H\n0.498956 0.597463 0.034036 H\n0.597463 0.498956 0.534036 H\n0.501044 0.402537 0.965964 H\n0.284769 0.345499 0.453879 H\n0.654501 0.715231 0.046121 H\n0.715231 0.654501 0.546121 H\n0.345499 0.284769 0.953879 H\n0.323093 0.489215 0.337764 H\n0.510785 0.676907 0.162236 H\n0.676907 0.510785 0.662236 H\n0.489215 0.323093 0.837764 H\n0.843110 0.665203 0.829446 H\n0.334797 0.156890 0.670554 H\n0.156890 0.334797 0.170554 H\n0.665203 0.843110 0.329446 H\n0.730653 0.496697 0.883176 H\n0.503303 0.269347 0.616824 H\n0.269347 0.503303 0.116824 H\n0.496697 0.730653 0.383176 H\n0.816343 0.583459 0.986550 H\n0.416541 0.183657 0.513450 H\n0.183657 0.416541 0.013450 H\n0.583459 0.816343 0.486550 H\n0.819631 0.185079 0.424888 C\n0.814921 0.180369 0.075112 C\n0.180369 0.814921 0.575112 C\n0.185079 0.819631 0.924888 C\n0.311809 0.451349 0.435830 C\n0.548651 0.688191 0.064170 C\n0.688191 0.548651 0.564170 C\n0.451349 0.311809 0.935830 C\n0.927684 0.530590 0.856409 C\n0.469410 0.072316 0.643591 C\n0.072316 0.469410 0.143591 C\n0.530590 0.927684 0.356409 C\n0.824073 0.571644 0.890713 C\n0.428356 0.175927 0.609287 C\n0.175927 0.428356 0.109287 C\n0.571644 0.824073 0.390713 C\n0.394733 0.605267 0.750000 I\n0.605267 0.394733 0.250000 I\n0.106240 0.207851 0.802915 I\n0.792149 0.893760 0.697085 I\n0.893760 0.792149 0.197085 I\n0.207851 0.106240 0.302915 I\n0.012058 0.498361 0.828090 N\n0.501639 0.987942 0.671910 N\n0.987942 0.501639 0.171910 N\n0.498361 0.012058 0.328090 N\n0.793725 0.364420 0.578696 O\n0.635580 0.206275 0.921304 O\n0.206275 0.635580 0.421304 O\n0.364420 0.793725 0.078696 O\n0.040027 0.373939 0.465914 O\n0.626061 0.959973 0.034086 O\n0.959973 0.626061 0.534086 O\n0.373939 0.040027 0.965914 O\n",
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"formula_full": "Cu6 As8 H36 C16 I6 N4 O8",
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{
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"created_at": "2022-09-04T14:41:05.150159Z",
"structure_string": "Rb12 In2 P6 S28\n1.0\n5.636027 10.110167 0.000000\n-5.636027 10.110167 0.000000\n0.000000 4.172284 12.717172\nRb In P S\n12 2 6 28\ndirect\n0.021190 0.789551 0.587138 Rb\n0.210449 0.978810 0.912862 Rb\n0.978810 0.210449 0.412862 Rb\n0.789551 0.021190 0.087138 Rb\n0.897794 0.672710 0.350221 Rb\n0.327290 0.102206 0.149779 Rb\n0.102206 0.327290 0.649779 Rb\n0.672710 0.897794 0.850221 Rb\n0.797893 0.436115 0.009900 Rb\n0.563885 0.202107 0.490100 Rb\n0.202107 0.563885 0.990100 Rb\n0.436115 0.797893 0.509900 Rb\n0.365987 0.634013 0.250000 In\n0.634013 0.365987 0.750000 In\n0.274196 0.342259 0.329355 P\n0.657741 0.725804 0.170645 P\n0.725804 0.657741 0.670645 P\n0.342259 0.274196 0.829355 P\n0.058006 0.941994 0.250000 P\n0.941994 0.058006 0.750000 P\n0.133302 0.785853 0.161227 S\n0.214147 0.866698 0.338773 S\n0.866698 0.214147 0.838773 S\n0.785853 0.133302 0.661227 S\n0.472380 0.441053 0.132132 S\n0.558947 0.527620 0.367868 S\n0.527620 0.558947 0.867868 S\n0.441053 0.472380 0.632132 S\n0.244489 0.494703 0.401406 S\n0.505297 0.755511 0.098594 S\n0.755511 0.505297 0.598594 S\n0.494703 0.244489 0.901406 S\n0.133438 0.405234 0.237995 S\n0.594766 0.866562 0.262005 S\n0.866562 0.594766 0.762005 S\n0.405234 0.133438 0.737995 S\n0.830554 0.696064 0.067275 S\n0.303936 0.169446 0.432725 S\n0.169446 0.303936 0.932725 S\n0.696064 0.830554 0.567275 S\n0.726121 0.521836 0.259739 S\n0.478164 0.273879 0.240261 S\n0.273879 0.478164 0.740261 S\n0.521836 0.726121 0.759739 S\n0.030313 0.119579 0.151507 S\n0.880421 0.969687 0.348493 S\n0.969687 0.880421 0.848493 S\n0.119579 0.030313 0.651507 S\n",
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{
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"structure_string": "Pr1 Sn6 Ru4\n1.0\n-3.477547 -3.477547 -4.947509\n3.477547 -3.477547 4.947509\n-3.477547 3.477547 4.947509\nPr Sn Ru\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.647970 0.118575 0.118575 Sn\n0.352030 0.470606 0.470606 Sn\n0.000000 0.881425 0.529394 Sn\n0.000000 0.529394 0.881425 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.344369 0.750077 0.750077 Ru\n0.655631 0.405708 0.405708 Ru\n0.000000 0.249923 0.594292 Ru\n0.000000 0.594292 0.249923 Ru\n",
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{
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"created_at": "2022-09-04T14:48:15.995817Z",
"structure_string": "Mg4 Cu4 N4\n1.0\n7.735443 0.000000 0.000000\n0.000000 3.281087 0.000000\n0.000000 0.000000 5.517589\nMg Cu N\n4 4 4\ndirect\n0.648831 0.250000 0.416141 Mg\n0.148831 0.250000 0.083859 Mg\n0.351169 0.750000 0.583859 Mg\n0.851169 0.750000 0.916141 Mg\n0.567192 0.250000 0.871147 Cu\n0.067192 0.250000 0.628853 Cu\n0.432808 0.750000 0.128853 Cu\n0.932808 0.750000 0.371147 Cu\n0.869089 0.250000 0.179920 N\n0.369089 0.250000 0.320080 N\n0.130911 0.750000 0.820080 N\n0.630911 0.750000 0.679920 N\n",
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"formula_full": "Mg4 Cu4 N4",
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