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{
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"results": [
{
"id": "mp-1215404",
"created_at": "2022-09-04T14:40:33.340731Z",
"structure_string": "Zr1 Mn1 Cu2 Se4\n1.0\n2.336608 6.433336 0.000000\n-2.336608 6.433336 0.000000\n0.000000 2.846628 5.969998\nZr Mn Cu Se\n1 1 2 4\ndirect\n0.469943 0.469943 0.202284 Zr\n0.272607 0.272607 0.755451 Mn\n0.105706 0.105706 0.228169 Cu\n0.681040 0.681040 0.601890 Cu\n0.712544 0.712544 0.937360 Se\n0.239883 0.239883 0.398530 Se\n0.493466 0.493466 0.561374 Se\n0.992738 0.992738 0.012442 Se\n",
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"density": 5.450137450456993,
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"volume": 179.48422118086128,
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"formula_full": "Zr1 Mn1 Cu2 Se4",
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{
"id": "mp-1519398",
"created_at": "2022-09-04T14:40:33.344975Z",
"structure_string": "Sr1 Nd1 Ti4 O12\n1.0\n0.000000 3.887600 3.899230\n0.000000 -3.887600 3.899230\n7.778737 0.000000 0.000000\nSr Nd Ti O\n1 1 4 12\ndirect\n0.986552 0.986552 0.500000 Sr\n0.516591 0.516591 0.000000 Nd\n0.496262 0.006304 0.748785 Ti\n0.496262 0.006304 0.251215 Ti\n0.006304 0.496262 0.251215 Ti\n0.006304 0.496262 0.748785 Ti\n0.762602 0.236058 0.754989 O\n0.236058 0.762602 0.754989 O\n0.236058 0.762602 0.245011 O\n0.762602 0.236058 0.245011 O\n0.734006 0.734006 0.741555 O\n0.274636 0.274636 0.784593 O\n0.274636 0.274636 0.215407 O\n0.734006 0.734006 0.258445 O\n0.514863 0.965298 -0.000000 O\n0.479105 0.015556 0.500000 O\n0.965298 0.514863 -0.000000 O\n0.015556 0.479105 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Nd",
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"volume_molar": 7.890016434611832,
"formula_full": "Sr1 Nd1 Ti4 O12",
"formula_reduced": "SrNdTi4O12",
"formula_anonymous": "ABC4D12",
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"updated_at": "2021-11-28T01:35:04.340000Z",
"spacegroup": 38
},
{
"id": "mp-976289",
"created_at": "2022-09-04T14:40:33.353853Z",
"structure_string": "Na1 Cd2 Au1\n1.0\n0.000000 3.476538 3.476538\n3.476538 0.000000 3.476538\n3.476538 3.476538 0.000000\nNa Cd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"density": 8.788642270138004,
"density_atomic": 0.047598038216536194,
"volume": 84.03707694428353,
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"formula_full": "Na1 Cd2 Au1",
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"formula_anonymous": "ABC2",
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"total_magnetization": 6.29e-05,
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"updated_at": "2021-11-28T01:35:05.495000Z",
"spacegroup": 225
},
{
"id": "mp-1332085",
"created_at": "2022-09-04T14:40:33.354185Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.483369 0.000000 0.000000\n-4.143126 7.936072 0.000000\n-0.046297 -4.311741 14.059070\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.400077 0.480958 0.669167 Li\n0.949810 0.284581 0.865428 Li\n0.443766 0.778528 0.366326 Li\n0.874849 0.606671 0.538867 Li\n0.375509 0.109424 0.039387 Li\n0.900655 0.980552 0.169706 Li\n0.102991 0.019506 0.834250 Li\n0.627560 0.892324 0.961045 Li\n0.131039 0.390799 0.461663 Li\n0.550696 0.219151 0.632901 Li\n0.053400 0.719035 0.131809 Li\n0.594916 0.519918 0.332069 Li\n0.024287 0.370885 0.674065 Mn\n0.777559 0.631600 0.927109 Mn\n0.276242 0.133815 0.426912 Mn\n0.478176 0.128323 0.825453 Mn\n0.521231 0.873604 0.173676 V\n0.720772 0.869671 0.571234 V\n0.222171 0.365816 0.073432 V\n0.974720 0.625735 0.326144 V\n0.337432 0.375716 0.877553 P\n0.271020 0.734693 0.518069 P\n0.769663 0.523641 0.725511 P\n0.268847 0.020580 0.231194 P\n0.828927 0.873460 0.375069 P\n0.775849 0.230998 0.020990 P\n0.227842 0.768946 0.981247 P\n0.160592 0.123810 0.623673 P\n0.733075 0.975910 0.768911 P\n0.229899 0.477781 0.270373 P\n0.730333 0.273777 0.478361 P\n0.667358 0.624983 0.128088 P\n0.349647 0.196411 0.899332 O\n0.269325 0.431298 0.771184 O\n0.727273 0.171622 0.927173 O\n0.214708 0.677066 0.421624 O\n0.576800 0.373102 0.719539 O\n0.516612 0.515387 0.907767 O\n0.447136 0.706784 0.565899 O\n0.912931 0.452250 0.740112 O\n0.409867 0.945744 0.246718 O\n0.766179 0.654458 0.623335 O\n0.811543 0.612675 0.802313 O\n0.851647 0.697344 0.396434 O\n0.196007 0.335248 0.940186 O\n0.687595 0.826353 0.439573 O\n0.700129 0.883866 0.690986 O\n0.750875 0.920599 0.268576 O\n0.121273 0.619585 0.580467 O\n0.620959 0.113516 0.082973 O\n0.731756 0.849349 0.869986 O\n0.189174 0.576193 0.003933 O\n0.694736 0.077152 0.501421 O\n0.074267 0.866229 0.232846 O\n0.053919 0.798357 0.933471 O\n0.978938 0.988204 0.589529 O\n0.003552 0.018303 0.398798 O\n0.949439 0.202935 0.074050 O\n0.925929 0.127087 0.772936 O\n0.311210 0.926918 0.499481 O\n0.810578 0.422059 0.002319 O\n0.263512 0.139566 0.128679 O\n0.379545 0.878613 0.919766 O\n0.887774 0.383163 0.418592 O\n0.224443 0.063253 0.728904 O\n0.310108 0.115919 0.305959 O\n0.301702 0.170433 0.560160 O\n0.811168 0.673971 0.067995 O\n0.145059 0.302777 0.603371 O\n0.191846 0.385987 0.194643 O\n0.237303 0.356558 0.372940 O\n0.588998 0.045489 0.748492 O\n0.087212 0.550291 0.255513 O\n0.561577 0.302946 0.425524 O\n0.488083 0.481028 0.101929 O\n0.422372 0.633183 0.270409 O\n0.779418 0.327212 0.573614 O\n0.285290 0.827019 0.078003 O\n0.737855 0.571929 0.236065 O\n0.641467 0.799381 0.106800 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.888493882335804,
"density_atomic": 0.08451998991185757,
"volume": 946.5216463398625,
"volume_molar": 7.125108233306989,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -482.11309867,
"energy_per_atom": -6.026413733375,
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"updated_at": "2021-11-28T01:35:06.271000Z",
"spacegroup": 1
},
{
"id": "mp-27577",
"created_at": "2022-09-04T14:40:33.357423Z",
"structure_string": "Cd4 As6 I2\n1.0\n4.891783 4.302248 0.000000\n-4.891783 4.302248 0.000000\n0.000000 1.508523 8.024063\nCd As I\n4 6 2\ndirect\n0.111629 0.401600 0.785703 Cd\n0.598400 0.888371 0.714297 Cd\n0.401600 0.111629 0.285703 Cd\n0.888371 0.598400 0.214297 Cd\n0.671840 0.576471 0.526386 As\n0.576471 0.671840 0.026386 As\n0.290928 0.709072 0.250000 As\n0.709072 0.290928 0.750000 As\n0.328160 0.423529 0.473614 As\n0.423529 0.328160 0.973614 As\n0.872768 0.127232 0.250000 I\n0.127232 0.872768 0.750000 I\n",
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"As",
"I"
],
"chemical_system": "As-Cd-I",
"density": 5.668718326551503,
"density_atomic": 0.03552992540866969,
"volume": 337.74346165871395,
"volume_molar": 16.949488890653654,
"formula_full": "Cd4 As6 I2",
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"formula_anonymous": "AB2C3",
"energy": -37.93888374,
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"updated_at": "2021-11-28T01:35:02.738000Z",
"spacegroup": 15
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{
"id": "mp-1178463",
"created_at": "2022-09-04T14:40:33.325223Z",
"structure_string": "Cs16 Si4 O16\n1.0\n19.424265 0.000000 0.000000\n0.000000 6.992770 0.000000\n0.000000 2.782717 6.524180\nCs Si O\n16 4 16\ndirect\n0.808133 0.823657 0.677589 Cs\n0.013887 0.790683 0.765553 Cs\n0.212652 0.679341 0.839994 Cs\n0.422588 0.662234 0.793798 Cs\n0.691867 0.823657 0.177589 Cs\n0.486113 0.790683 0.265553 Cs\n0.287348 0.679341 0.339994 Cs\n0.077412 0.662234 0.293798 Cs\n0.922588 0.337766 0.706202 Cs\n0.712652 0.320659 0.660006 Cs\n0.513887 0.209317 0.734447 Cs\n0.308133 0.176343 0.822411 Cs\n0.577412 0.337766 0.206202 Cs\n0.787348 0.320659 0.160006 Cs\n0.986113 0.209317 0.234447 Cs\n0.191867 0.176343 0.322411 Cs\n0.623261 0.738117 0.710407 Si\n0.876739 0.738117 0.210407 Si\n0.123261 0.261883 0.789593 Si\n0.376739 0.261883 0.289593 Si\n0.659028 0.964431 0.558985 O\n0.559488 0.776585 0.850811 O\n0.840972 0.964431 0.058985 O\n0.940512 0.776585 0.350811 O\n0.682646 0.584956 0.874020 O\n0.594498 0.610704 0.568147 O\n0.094498 0.389296 0.931853 O\n0.817354 0.584956 0.374020 O\n0.182646 0.415044 0.625980 O\n0.905502 0.610704 0.068147 O\n0.405502 0.389296 0.431853 O\n0.317354 0.415044 0.125980 O\n0.059488 0.223415 0.649189 O\n0.159028 0.035569 0.941015 O\n0.440512 0.223415 0.149189 O\n0.340972 0.035569 0.441015 O\n",
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"volume": 886.1755694830238,
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"formula_full": "Cs16 Si4 O16",
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{
"id": "mp-1184171",
"created_at": "2022-09-04T14:40:33.350604Z",
"structure_string": "Er2 Al6\n1.0\n3.109069 -5.385065 0.000000\n3.109069 5.385065 0.000000\n0.000000 0.000000 4.628047\nEr Al\n2 6\ndirect\n0.666667 0.333333 0.250000 Er\n0.333333 0.666667 0.750000 Er\n0.850638 0.149362 0.750000 Al\n0.298723 0.149362 0.750000 Al\n0.850638 0.701277 0.750000 Al\n0.149362 0.850638 0.250000 Al\n0.701277 0.850638 0.250000 Al\n0.149362 0.298723 0.250000 Al\n",
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{
"id": "mp-1180968",
"created_at": "2022-09-04T14:40:33.373395Z",
"structure_string": "La2 Cl6 O18\n1.0\n4.330823 -7.772523 0.000000\n4.330823 7.772523 0.000000\n0.000000 0.000000 10.254380\nLa Cl O\n2 6 18\ndirect\n0.329919 0.663836 0.250000 La\n0.663836 0.329919 0.750000 La\n0.743404 0.002145 0.001187 Cl\n0.002145 0.743404 0.998813 Cl\n0.258136 0.258136 0.000000 Cl\n0.743404 0.002145 0.498813 Cl\n0.002145 0.743404 0.501187 Cl\n0.258136 0.258136 0.500000 Cl\n0.572765 0.828649 0.010802 O\n0.167335 0.739957 0.005848 O\n0.262945 0.428332 0.008656 O\n0.572765 0.828649 0.489198 O\n0.167335 0.739957 0.494152 O\n0.262945 0.428332 0.491344 O\n0.828649 0.572765 0.510802 O\n0.739957 0.167335 0.505848 O\n0.428332 0.262945 0.508656 O\n0.828649 0.572765 0.989198 O\n0.739957 0.167335 0.994152 O\n0.428332 0.262945 0.991344 O\n0.397051 0.929312 0.250000 O\n0.066668 0.464900 0.250000 O\n0.532806 0.608069 0.250000 O\n0.929312 0.397051 0.750000 O\n0.464900 0.066668 0.750000 O\n0.608069 0.532806 0.750000 O\n",
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"volume": 690.354012268052,
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"formula_full": "La2 Cl6 O18",
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{
"id": "mp-1025400",
"created_at": "2022-09-04T14:40:33.399513Z",
"structure_string": "Yb2 Cl6\n1.0\n1.994133 -5.699420 0.000000\n1.994133 5.699420 0.000000\n0.000000 0.000000 8.660267\nYb Cl\n2 6\ndirect\n0.249704 0.750296 0.250000 Yb\n0.750296 0.249704 0.750000 Yb\n0.646225 0.353775 0.060567 Cl\n0.353775 0.646225 0.939433 Cl\n0.353775 0.646225 0.560567 Cl\n0.646225 0.353775 0.439433 Cl\n0.916196 0.083804 0.250000 Cl\n0.083804 0.916196 0.750000 Cl\n",
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{
"id": "mp-14090",
"created_at": "2022-09-04T14:40:33.408367Z",
"structure_string": "Tl2 Cu2 Se4\n1.0\n-2.977320 2.977320 6.003194\n2.977320 -2.977320 6.003194\n2.977320 2.977320 -6.003194\nTl Cu Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Tl\n0.250000 0.750000 0.500000 Tl\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.327155 0.452155 Se\n0.875000 0.922845 0.547845 Se\n0.672845 0.125000 0.047845 Se\n0.077155 0.625000 0.952155 Se\n",
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},
{
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"created_at": "2022-09-04T14:40:33.419028Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.439375 0.000000 0.000000\n0.000000 9.577843 0.000000\n0.000000 4.715094 8.933284\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.092013 0.323828 Li\n0.027095 0.261933 0.497216 Li\n0.472905 0.261933 0.497216 Li\n0.480843 0.255361 0.990251 Li\n0.019157 0.255361 0.990251 Li\n0.972905 0.738067 0.502784 Li\n0.527095 0.738067 0.502784 Li\n0.980843 0.744639 0.009749 Li\n0.519157 0.744639 0.009749 Li\n0.750000 0.907987 0.676172 Li\n0.750000 0.337040 0.680889 Mn\n0.750000 0.337754 0.190394 Mn\n0.250000 0.662960 0.319111 Mn\n0.250000 0.662246 0.809606 Mn\n0.250000 0.415139 0.678754 P\n0.250000 0.416170 0.182232 P\n0.750000 0.584861 0.321246 P\n0.750000 0.583830 0.817768 P\n0.750000 0.039625 0.377959 C\n0.750000 0.040442 0.869812 C\n0.250000 0.960375 0.622041 C\n0.250000 0.959558 0.130188 C\n0.750000 0.077029 0.728998 O\n0.750000 0.079263 0.238647 O\n0.250000 0.106470 0.515876 O\n0.750000 0.151810 0.420069 O\n0.250000 0.101421 0.026203 O\n0.750000 0.161469 0.900130 O\n0.059367 0.323428 0.667688 O\n0.440633 0.323428 0.667688 O\n0.063633 0.313289 0.180136 O\n0.436367 0.313289 0.180136 O\n0.750000 0.412561 0.452785 O\n0.250000 0.430405 0.329533 O\n0.750000 0.416389 0.952475 O\n0.250000 0.427092 0.827343 O\n0.750000 0.569595 0.670467 O\n0.250000 0.587439 0.547215 O\n0.750000 0.572908 0.172657 O\n0.250000 0.583611 0.047525 O\n0.940633 0.676572 0.332312 O\n0.559367 0.676572 0.332312 O\n0.563633 0.686711 0.819864 O\n0.936367 0.686711 0.819864 O\n0.250000 0.848190 0.579931 O\n0.750000 0.893530 0.484124 O\n0.250000 0.838531 0.099870 O\n0.750000 0.898579 0.973797 O\n0.250000 0.922971 0.271002 O\n0.250000 0.920737 0.761353 O\n",
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],
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"volume_molar": 6.6359555757641795,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
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"spacegroup": 11
},
{
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"structure_string": "La2 Zn1 Mo1 O6\n1.0\n4.851934 -2.897530 0.000000\n4.851934 2.897530 0.000000\n3.121556 0.000000 4.710927\nLa Zn Mo O\n2 1 1 6\ndirect\n0.750545 0.750545 0.750545 La\n0.249455 0.249455 0.249455 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.755656 0.339211 0.154052 O\n0.154052 0.755656 0.339211 O\n0.339211 0.154052 0.755656 O\n0.244344 0.660789 0.845948 O\n0.660789 0.845948 0.244344 O\n0.845948 0.244344 0.660789 O\n",
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],
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"density": 6.70888853559429,
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"volume": 132.45830581234327,
"volume_molar": 7.976825624330573,
"formula_full": "La2 Zn1 Mo1 O6",
"formula_reduced": "La2ZnMoO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:57.586000Z",
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}
]
}