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{
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"results": [
{
"id": "mp-1046177",
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"structure_string": "Sr4 Y2 Cu6 O14\n1.0\n-2.710585 2.725507 11.611017\n2.710585 -2.725507 11.611017\n2.710585 2.725507 -11.611017\nSr Y Cu O\n4 2 6 14\ndirect\n0.666812 0.154182 0.514786 Sr\n0.360604 0.845818 0.512630 Sr\n0.166812 0.652026 0.512630 Sr\n0.860604 0.347974 0.514786 Sr\n0.011323 0.500000 0.511323 Y\n0.511323 0.000000 0.511323 Y\n0.734569 0.803422 0.037990 Cu\n0.234569 0.196578 0.931147 Cu\n0.086104 0.074393 0.012194 Cu\n0.937800 0.925607 0.011711 Cu\n0.586104 0.573910 0.011711 Cu\n0.437800 0.426090 0.012194 Cu\n0.897599 0.130232 0.527831 O\n0.397599 0.869768 0.767367 O\n0.820518 0.308510 0.003830 O\n0.695320 0.691490 0.512008 O\n0.320518 0.316688 0.512008 O\n0.195320 0.683312 0.003830 O\n0.326790 0.815865 0.017165 O\n0.201300 0.184135 0.510925 O\n0.826790 0.809626 0.510925 O\n0.701300 0.190374 0.017165 O\n0.683750 0.662413 0.005431 O\n0.343018 0.337587 0.021336 O\n0.183750 0.178319 0.021336 O\n0.843018 0.821681 0.005431 O\n",
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{
"id": "mp-1201967",
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"structure_string": "Tm2 C16 N8 Cl14\n1.0\n8.410152 0.000000 0.000000\n0.000000 9.349360 0.000000\n0.000000 0.000000 14.753840\nTm C N Cl\n2 16 8 14\ndirect\n0.291053 0.500000 0.500000 Tm\n0.708947 0.000000 0.000000 Tm\n0.150176 0.223619 0.333827 C\n0.150176 0.776381 0.666173 C\n0.849824 0.276381 0.833827 C\n0.849824 0.723619 0.166173 C\n0.947167 0.192931 0.455338 C\n0.947167 0.807069 0.544662 C\n0.052833 0.307069 0.955338 C\n0.052833 0.692931 0.044662 C\n0.384235 0.314850 0.141976 C\n0.384235 0.685150 0.858024 C\n0.615765 0.185150 0.641976 C\n0.615765 0.814850 0.358024 C\n0.647339 0.430781 0.176381 C\n0.647339 0.569219 0.823619 C\n0.352661 0.069219 0.676381 C\n0.352661 0.930781 0.323619 C\n0.063901 0.199341 0.401060 N\n0.063901 0.800659 0.598940 N\n0.936099 0.300659 0.901060 N\n0.936099 0.699341 0.098940 N\n0.532355 0.361161 0.155292 N\n0.532355 0.638839 0.844708 N\n0.467645 0.138839 0.655292 N\n0.467645 0.861161 0.344708 N\n0.390291 0.300953 0.395480 Cl\n0.390291 0.699047 0.604520 Cl\n0.609709 0.199047 0.895480 Cl\n0.609709 0.800953 0.104520 Cl\n0.616010 0.360588 0.604635 Cl\n0.616010 0.639412 0.395365 Cl\n0.383990 0.139412 0.104635 Cl\n0.383990 0.860588 0.895365 Cl\n0.113735 0.366363 0.598791 Cl\n0.113735 0.633637 0.401209 Cl\n0.886265 0.133637 0.098791 Cl\n0.886265 0.866363 0.901209 Cl\n0.902107 0.000000 0.500000 Cl\n0.097893 0.500000 0.000000 Cl\n",
"nsites": 40,
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"elements": [
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],
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"density": 1.629545995793496,
"density_atomic": 0.03448015378496139,
"volume": 1160.0876332937387,
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"formula_full": "Tm2 C16 N8 Cl14",
"formula_reduced": "TmC8N4Cl7",
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"energy": -234.58144721,
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"spacegroup": 18
},
{
"id": "mp-1044234",
"created_at": "2022-09-04T14:48:07.425543Z",
"structure_string": "Ni8 P8 O36\n1.0\n6.321533 0.000000 0.000000\n0.000000 7.760846 0.000000\n0.000000 0.000000 14.050746\nNi P O\n8 8 36\ndirect\n0.250000 0.853080 0.621782 Ni\n0.750000 0.146920 0.378218 Ni\n0.750000 0.353080 0.878218 Ni\n0.250000 0.646920 0.121782 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.750000 0.851521 0.561432 P\n0.250000 0.148479 0.438568 P\n0.250000 0.351521 0.938568 P\n0.750000 0.648479 0.061432 P\n0.250000 0.894284 0.811714 P\n0.750000 0.105716 0.188286 P\n0.750000 0.394284 0.688286 P\n0.250000 0.605716 0.311714 P\n0.952377 0.096718 0.129256 O\n0.452377 0.903282 0.870744 O\n0.047623 0.596718 0.370744 O\n0.547623 0.403282 0.629256 O\n0.047623 0.903282 0.870744 O\n0.547623 0.096718 0.129256 O\n0.952377 0.403282 0.629256 O\n0.452377 0.596718 0.370744 O\n0.750000 0.834901 0.017847 O\n0.250000 0.165099 0.982153 O\n0.250000 0.334901 0.482153 O\n0.750000 0.665099 0.517847 O\n0.250000 0.644806 0.546208 O\n0.750000 0.355194 0.453792 O\n0.750000 0.144806 0.953792 O\n0.250000 0.855194 0.046208 O\n0.250000 0.729122 0.746899 O\n0.750000 0.270878 0.253101 O\n0.750000 0.229122 0.753101 O\n0.250000 0.770878 0.246899 O\n0.560270 0.636420 0.130711 O\n0.060270 0.363580 0.869289 O\n0.439730 0.136420 0.369289 O\n0.939730 0.863580 0.630711 O\n0.439730 0.363580 0.869289 O\n0.939730 0.636420 0.130711 O\n0.560270 0.863580 0.630711 O\n0.060270 0.136420 0.369289 O\n0.250000 0.472277 0.227967 O\n0.750000 0.527723 0.772033 O\n0.750000 0.972277 0.272033 O\n0.250000 0.027723 0.727967 O\n0.250000 0.491918 0.013455 O\n0.750000 0.508082 0.986545 O\n0.750000 0.991918 0.486545 O\n0.250000 0.008082 0.513455 O\n",
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"elements": [
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"volume": 689.3358386529942,
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"formula_full": "Ni8 P8 O36",
"formula_reduced": "Ni2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -353.90881977,
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"updated_at": "2021-11-28T01:38:26.261000Z",
"spacegroup": 62
},
{
"id": "mp-753126",
"created_at": "2022-09-04T14:48:07.427967Z",
"structure_string": "Li3 Fe3 Sn2 O10\n1.0\n5.215003 0.000000 0.000000\n1.180312 5.218787 0.000000\n2.124611 1.761296 7.660356\nLi Fe Sn O\n3 3 2 10\ndirect\n0.529619 0.795363 0.386723 Li\n0.000000 0.500000 0.500000 Li\n0.470381 0.204637 0.613277 Li\n0.500000 0.000000 0.000000 Fe\n0.029899 0.688839 0.104039 Fe\n0.970101 0.311161 0.895961 Fe\n0.011618 0.879963 0.696623 Sn\n0.988382 0.120037 0.303377 Sn\n0.228868 0.955390 0.867509 O\n0.790361 0.678516 0.940242 O\n0.772225 0.895293 0.520259 O\n0.268339 0.802447 0.218988 O\n0.184033 0.505324 0.678623 O\n0.815967 0.494676 0.321377 O\n0.731661 0.197553 0.781012 O\n0.227775 0.104707 0.479741 O\n0.209639 0.321484 0.059758 O\n0.771132 0.044610 0.132491 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.66556901840473,
"density_atomic": 0.0863374897661006,
"volume": 208.4841712304159,
"volume_molar": 6.975116807675039,
"formula_full": "Li3 Fe3 Sn2 O10",
"formula_reduced": "Li3Fe3(SnO5)2",
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"energy": -123.32936893,
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"updated_at": "2021-11-28T01:38:28.745000Z",
"spacegroup": 2
},
{
"id": "mp-1247582",
"created_at": "2022-09-04T14:48:07.430805Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O21\n1.0\n7.930131 -0.034641 0.054316\n-0.033893 7.818560 -0.039260\n0.052060 -0.039612 7.796618\nSr Ca Ti Mn O\n1 7 3 5 21\ndirect\n0.244861 0.267135 0.250944 Sr\n0.266433 0.299203 0.724675 Ca\n0.220013 0.726539 0.278005 Ca\n0.242977 0.704773 0.741483 Ca\n0.773016 0.264964 0.280230 Ca\n0.707266 0.279509 0.744517 Ca\n0.730581 0.742062 0.259326 Ca\n0.739196 0.731872 0.732325 Ca\n0.028051 0.983478 0.985606 Ti\n0.001636 0.997961 0.521763 Ti\n0.495151 0.990495 0.985331 Ti\n0.986043 0.503935 0.021717 Mn\n0.994623 0.499481 0.514923 Mn\n0.509803 0.002188 0.467139 Mn\n0.493083 0.503503 0.994892 Mn\n0.499701 0.508152 0.493479 Mn\n0.967226 0.975051 0.762571 O\n0.006161 0.485948 0.267188 O\n0.993034 0.516468 0.770020 O\n0.581270 0.050002 0.189919 O\n0.592585 0.991840 0.766782 O\n0.496685 0.541242 0.744975 O\n0.257503 0.954710 0.977601 O\n0.221487 0.003813 0.419784 O\n0.244564 0.534752 0.015111 O\n0.257836 0.493919 0.499380 O\n0.794370 0.985679 0.429557 O\n0.732174 0.459686 0.035652 O\n0.739302 0.516566 0.489885 O\n0.984204 0.188911 0.079684 O\n0.994275 0.247458 0.535679 O\n0.955703 0.790419 0.085554 O\n0.022956 0.746577 0.515298 O\n0.450537 0.258185 0.951872 O\n0.506643 0.259801 0.508336 O\n0.535101 0.749082 0.025523 O\n0.483953 0.744642 0.433274 O\n",
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{
"id": "mp-5363",
"created_at": "2022-09-04T14:48:07.440037Z",
"structure_string": "Hg8 Te4 O20\n1.0\n6.059813 0.000000 0.000000\n0.000000 7.518115 0.000000\n0.000000 0.000000 10.132890\nHg Te O\n8 4 20\ndirect\n0.227883 0.730651 0.172405 Hg\n0.772117 0.269349 0.672405 Hg\n0.272117 0.230651 0.172405 Hg\n0.727883 0.769349 0.672405 Hg\n0.225156 0.524592 0.835412 Hg\n0.774844 0.475408 0.335412 Hg\n0.274844 0.024592 0.835412 Hg\n0.725156 0.975408 0.335412 Hg\n0.241078 0.866287 0.502456 Te\n0.758922 0.133713 0.002456 Te\n0.258922 0.366287 0.502456 Te\n0.741078 0.633713 0.002456 Te\n0.154275 0.838148 0.686104 O\n0.845725 0.161852 0.186104 O\n0.345725 0.338148 0.686104 O\n0.654275 0.661852 0.186104 O\n0.455446 0.711171 0.943586 O\n0.544554 0.288829 0.443586 O\n0.044554 0.211171 0.943586 O\n0.955446 0.788829 0.443586 O\n0.367787 0.618535 0.502285 O\n0.632213 0.381465 0.002285 O\n0.132213 0.118535 0.502285 O\n0.867787 0.881465 0.002285 O\n0.542492 0.941979 0.551069 O\n0.457508 0.058021 0.051069 O\n0.957508 0.441979 0.551069 O\n0.042492 0.558021 0.051069 O\n0.339274 0.908818 0.317833 O\n0.660726 0.091182 0.817833 O\n0.160726 0.408818 0.317833 O\n0.839274 0.591182 0.817833 O\n",
"nsites": 32,
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],
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"density": 8.759227571849337,
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"volume": 461.6379620488005,
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"formula_full": "Hg8 Te4 O20",
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"formula_anonymous": "AB2C5",
"energy": -147.78390488000002,
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{
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"structure_string": "Ho2\n1.0\n1.804377 -3.125272 0.000000\n1.804377 3.125272 0.000000\n0.000000 0.000000 5.577528\nHo\n2\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n",
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"updated_at": "2021-11-28T01:38:29.502000Z",
"spacegroup": 194
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{
"id": "mp-5121",
"created_at": "2022-09-04T14:48:07.451513Z",
"structure_string": "Nd4 Te8 O22\n1.0\n2.651719 6.385159 0.000000\n-2.651719 6.385159 0.000000\n0.000000 4.200831 16.124340\nNd Te O\n4 8 22\ndirect\n0.133324 0.630506 0.537905 Nd\n0.369494 0.866676 0.962095 Nd\n0.866676 0.369494 0.462095 Nd\n0.630506 0.133324 0.037905 Nd\n0.603774 0.159597 0.698916 Te\n0.840403 0.396226 0.801084 Te\n0.396226 0.840403 0.301084 Te\n0.159597 0.603774 0.198916 Te\n0.148450 0.585796 0.874781 Te\n0.414204 0.851550 0.625219 Te\n0.851550 0.414204 0.125219 Te\n0.585796 0.148450 0.374781 Te\n0.850044 0.149956 0.750000 O\n0.149956 0.850044 0.250000 O\n0.196153 0.098285 0.830506 O\n0.901715 0.803847 0.669494 O\n0.803847 0.901715 0.169494 O\n0.098285 0.196153 0.330506 O\n0.610278 0.437863 0.900236 O\n0.562137 0.389722 0.599764 O\n0.389722 0.562137 0.099764 O\n0.437863 0.610278 0.400236 O\n0.044782 0.811765 0.953421 O\n0.188235 0.955218 0.546579 O\n0.679878 0.813143 0.373243 O\n0.186857 0.320122 0.126757 O\n0.320122 0.186857 0.626757 O\n0.813143 0.679878 0.873243 O\n0.252310 0.331212 0.445541 O\n0.668788 0.747690 0.054459 O\n0.747690 0.668788 0.554459 O\n0.331212 0.252310 0.945541 O\n0.811765 0.044782 0.453421 O\n0.955218 0.188235 0.046579 O\n",
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],
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"volume": 546.0232801112337,
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"formula_full": "Nd4 Te8 O22",
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"energy": -230.40424393,
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{
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"created_at": "2022-09-04T14:48:07.453005Z",
"structure_string": "Ba1 Li1 Si1\n1.0\n2.482698 -4.300158 0.000000\n2.482698 4.300158 0.000000\n0.000000 0.000000 3.919929\nBa Li Si\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.500000 Si\n",
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],
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