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{
"id": "mp-865885",
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"structure_string": "Ce1 Ag1 Hg2\n1.0\n0.000000 3.635349 3.635349\n3.635349 0.000000 3.635349\n3.635349 3.635349 0.000000\nCe Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
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{
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"formula_full": "Mn5 O1 F11",
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{
"id": "mp-756542",
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"structure_string": "Mn2 V2 O8\n1.0\n-2.911575 2.987134 4.223529\n2.911575 -2.987134 4.223529\n2.911575 2.987134 -4.223529\nMn V O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.132032 0.882032 0.250000 V\n0.867968 0.117968 0.750000 V\n0.245306 0.271123 0.525817 O\n0.245306 0.719488 0.974183 O\n0.761834 0.235628 0.526206 O\n0.209421 0.235628 0.973794 O\n0.238166 0.764372 0.473794 O\n0.790579 0.764372 0.026206 O\n0.754694 0.728877 0.474183 O\n0.754694 0.280512 0.025817 O\n",
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"formula_full": "Mn2 V2 O8",
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"spacegroup": 74
},
{
"id": "mp-1351940",
"created_at": "2022-09-04T14:40:52.828921Z",
"structure_string": "Ca3 Cu6 As8 O32\n1.0\n5.032979 0.000000 0.000000\n0.155196 9.486265 0.000000\n0.084801 1.608339 14.857724\nCa Cu As O\n3 6 8 32\ndirect\n0.957414 0.044965 0.264171 Ca\n0.989936 0.996468 0.993078 Ca\n0.494654 0.503368 0.503284 Ca\n0.966957 0.661359 0.117824 Cu\n0.021217 0.332394 0.880274 Cu\n0.481595 0.826147 0.383607 Cu\n0.518579 0.169529 0.620332 Cu\n0.499007 0.500018 0.999581 Cu\n0.999595 0.000050 0.502530 Cu\n0.501216 0.118970 0.839125 As\n0.992362 0.655651 0.904125 As\n0.495404 0.844880 0.596143 As\n0.507758 0.154946 0.407863 As\n0.495350 0.880168 0.159033 As\n0.005007 0.343751 0.090988 As\n0.997044 0.623663 0.337727 As\n0.996888 0.379572 0.662119 As\n0.941068 0.424403 0.770415 O\n0.417307 0.753564 0.502520 O\n0.904050 0.763229 0.815373 O\n0.879720 0.210938 0.646803 O\n0.097554 0.238703 0.181714 O\n0.552371 0.920145 0.270290 O\n0.405341 0.737210 0.684807 O\n0.180178 0.097370 0.401975 O\n0.141867 0.491457 0.406118 O\n0.056648 0.577756 0.229965 O\n0.611627 0.711024 0.146245 O\n0.822730 0.901852 0.598084 O\n0.811382 0.492588 0.929354 O\n0.860804 0.515413 0.594257 O\n0.161062 0.889025 0.140424 O\n0.665923 0.634768 0.365890 O\n0.312907 0.009455 0.571066 O\n0.623839 0.231600 0.310493 O\n0.666743 0.015302 0.103556 O\n0.677434 0.403324 0.097407 O\n0.328573 0.362445 0.634530 O\n0.829506 0.135336 0.865390 O\n0.576327 0.249535 0.497602 O\n0.919540 0.745173 0.999344 O\n0.191960 0.503921 0.073896 O\n0.444853 0.075705 0.730255 O\n0.108891 0.796784 0.349287 O\n0.368732 0.984368 0.907811 O\n0.086739 0.251034 0.999872 O\n0.322369 0.596607 0.902578 O\n0.701842 0.990951 0.426032 O\n0.378375 0.289140 0.852028 O\n",
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"elements": [
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"As",
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],
"chemical_system": "As-Ca-Cu-O",
"density": 3.775496575357454,
"density_atomic": 0.06907540224445097,
"volume": 709.369738110158,
"volume_molar": 8.718213089354505,
"formula_full": "Ca3 Cu6 As8 O32",
"formula_reduced": "Ca3Cu6(AsO4)8",
"formula_anonymous": "A3B6C8D32",
"energy": -304.24678061,
"energy_per_atom": -6.2091179716326526,
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"updated_at": "2021-11-28T01:34:57.957000Z",
"spacegroup": 1
},
{
"id": "mp-1518409",
"created_at": "2022-09-04T14:40:52.887476Z",
"structure_string": "Ca1 Eu1 Hf1 Ga1 O6\n1.0\n0.000000 -3.995599 -3.995599\n3.995599 0.000000 -3.995599\n3.995599 -3.995599 -0.000000\nCa Eu Hf Ga O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.755161 0.244839 0.244839 O\n0.244839 0.755161 0.755161 O\n0.755161 0.244839 0.755161 O\n0.244839 0.755161 0.244839 O\n0.755161 0.755161 0.244839 O\n0.244839 0.244839 0.755161 O\n",
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"elements": [
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],
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"density": 6.979781920241338,
"density_atomic": 0.07838343958136465,
"volume": 127.5779686807398,
"volume_molar": 7.682924852702866,
"formula_full": "Ca1 Eu1 Hf1 Ga1 O6",
"formula_reduced": "CaEuHfGaO6",
"formula_anonymous": "ABCDE6",
"energy": -86.18107502,
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"spacegroup": 216
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{
"id": "mp-1046566",
"created_at": "2022-09-04T14:40:52.956051Z",
"structure_string": "Sr4 Al2 Cr4 Ga2 O14\n1.0\n-5.470140 0.000000 0.000000\n-0.007582 -5.878490 0.000000\n2.619920 1.811755 11.056104\nSr Al Cr Ga O\n4 2 4 2 14\ndirect\n0.143115 0.218924 0.298208 Sr\n0.825898 0.786682 0.696812 Sr\n0.655819 0.663808 0.295992 Sr\n0.328070 0.344707 0.691812 Sr\n0.516185 0.406056 0.991637 Al\n0.976870 0.933637 0.000770 Al\n0.426215 0.874812 0.879281 Cr\n0.077414 0.628333 0.140217 Cr\n0.938737 0.376720 0.877971 Cr\n0.571206 0.126031 0.145496 Cr\n0.213451 0.824789 0.498840 Ga\n0.714675 0.181390 0.499344 Ga\n0.819250 0.351841 0.101945 O\n0.868994 0.890836 0.498468 O\n0.370920 0.431471 0.120100 O\n0.841759 0.357893 0.649068 O\n0.764140 0.058888 0.885676 O\n0.276000 0.203170 0.886945 O\n0.368452 0.114982 0.495660 O\n0.100073 0.711171 0.896620 O\n0.604918 0.555275 0.883406 O\n0.342857 0.747130 0.649543 O\n0.203835 0.645517 0.350253 O\n0.709708 0.266336 0.350648 O\n0.791841 0.856278 0.109335 O\n0.252040 0.944882 0.128950 O\n",
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],
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"density": 4.557981238960647,
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"formula_full": "Sr4 Al2 Cr4 Ga2 O14",
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{
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"structure_string": "Nd6 Cd1 Si2 S14\n1.0\n5.141047 -8.904554 0.000000\n5.141047 8.904554 0.000000\n0.000000 0.000000 5.720197\nNd Cd Si S\n6 1 2 14\ndirect\n0.764830 0.122122 0.772235 Nd\n0.357292 0.235170 0.772235 Nd\n0.877878 0.642708 0.772235 Nd\n0.236217 0.877706 0.267951 Nd\n0.641490 0.763783 0.267951 Nd\n0.122294 0.358510 0.267951 Nd\n0.000000 0.000000 0.517034 Cd\n0.666667 0.333333 0.186732 Si\n0.333333 0.666667 0.681042 Si\n0.830569 0.087996 0.286447 S\n0.257427 0.169431 0.286447 S\n0.912004 0.742573 0.286447 S\n0.169739 0.914866 0.776310 S\n0.745127 0.830261 0.776310 S\n0.085134 0.254873 0.776310 S\n0.666667 0.333333 0.554520 S\n0.333333 0.666667 0.049676 S\n0.885245 0.408554 0.040186 S\n0.523309 0.114755 0.040186 S\n0.591446 0.476691 0.040186 S\n0.114624 0.591787 0.536537 S\n0.477162 0.885376 0.536537 S\n0.408213 0.522838 0.536537 S\n",
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"volume": 523.7267152046221,
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"formula_full": "Nd6 Cd1 Si2 S14",
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{
"id": "mp-866519",
"created_at": "2022-09-04T14:40:52.995262Z",
"structure_string": "Ca2 Sn2 S6\n1.0\n5.800121 -3.539457 0.000000\n5.800121 3.539457 0.000000\n3.640208 0.000000 5.737425\nCa Sn S\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.859809 0.640191 0.250000 S\n0.250000 0.859809 0.640191 S\n0.640191 0.250000 0.859809 S\n0.750000 0.140191 0.359809 S\n0.359809 0.750000 0.140191 S\n0.140191 0.359809 0.750000 S\n",
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"volume": 235.5703956907269,
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"formula_full": "Ca2 Sn2 S6",
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"formula_anonymous": "ABC3",
"energy": -48.77091551,
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"spacegroup": 167
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{
"id": "mp-1174460",
"created_at": "2022-09-04T14:40:53.441520Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.903856 0.000000 0.000000\n-1.264873 9.682921 0.000000\n-0.358492 -4.085411 8.908874\nLi Mn Co O\n8 2 4 14\ndirect\n0.859225 0.727411 0.939201 Li\n0.140775 0.272589 0.060799 Li\n0.439580 0.859166 0.207526 Li\n0.710480 0.426954 0.356283 Li\n0.000000 0.000000 0.500000 Li\n0.289520 0.573046 0.643717 Li\n0.560420 0.140834 0.792474 Li\n0.500000 0.000000 0.000000 Li\n0.928652 0.866528 0.724512 Mn\n0.071348 0.133472 0.275488 Mn\n0.215425 0.428757 0.856811 Co\n0.784575 0.571243 0.143189 Co\n0.347405 0.712806 0.428859 Co\n0.652595 0.287194 0.571141 Co\n0.404942 0.793353 0.808293 O\n0.664826 0.363845 0.960208 O\n0.970844 0.944381 0.123626 O\n0.236253 0.506758 0.245949 O\n0.558244 0.081176 0.384660 O\n0.805235 0.656428 0.538030 O\n0.098913 0.221796 0.671159 O\n0.335174 0.636155 0.039792 O\n0.595058 0.206647 0.191707 O\n0.901087 0.778204 0.328841 O\n0.194765 0.343572 0.461970 O\n0.441756 0.918824 0.615340 O\n0.763747 0.493242 0.754051 O\n0.029156 0.055619 0.876374 O\n",
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"volume": 250.49801079639818,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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{
"id": "mp-1062169",
"created_at": "2022-09-04T14:40:40.439233Z",
"structure_string": "Er1 Cd2\n1.0\n2.779345 4.882820 0.000000\n-2.779345 4.882820 0.000000\n0.000000 0.430419 3.255471\nEr Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.666005 0.666005 0.100536 Cd\n0.333995 0.333995 0.899464 Cd\n",
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{
"id": "mp-1179534",
"created_at": "2022-09-04T14:40:40.442497Z",
"structure_string": "Sn12 H8 O16\n1.0\n5.769659 5.762898 0.000000\n-5.769659 5.762898 0.000000\n0.000000 0.027247 9.212827\nSn H O\n12 8 16\ndirect\n0.197547 0.110112 0.499672 Sn\n0.704701 0.370067 0.999682 Sn\n0.777808 0.879310 0.513773 Sn\n0.285387 0.601371 0.999175 Sn\n0.370067 0.704701 0.499682 Sn\n0.110112 0.197547 0.999672 Sn\n0.601371 0.285387 0.499175 Sn\n0.879310 0.777808 0.013773 Sn\n0.480588 0.996873 0.779362 Sn\n0.989171 0.497737 0.726952 Sn\n0.497737 0.989171 0.226952 Sn\n0.996873 0.480588 0.279362 Sn\n0.319483 0.316424 0.731675 H\n0.824489 0.176478 0.762682 H\n0.643934 0.678859 0.747252 H\n0.149441 0.814242 0.771000 H\n0.176478 0.824489 0.262682 H\n0.316424 0.319483 0.231675 H\n0.814242 0.149441 0.271000 H\n0.678859 0.643934 0.247252 H\n0.372645 0.238816 0.663500 O\n0.880140 0.251470 0.831388 O\n0.593118 0.756198 0.677954 O\n0.100815 0.734133 0.839467 O\n0.251470 0.880140 0.331388 O\n0.238816 0.372645 0.163500 O\n0.734133 0.100815 0.339467 O\n0.756198 0.593118 0.177954 O\n0.302171 0.914760 0.623941 O\n0.809389 0.572811 0.884383 O\n0.666568 0.078075 0.629106 O\n0.173779 0.410163 0.875042 O\n0.572811 0.809389 0.384383 O\n0.914760 0.302171 0.123941 O\n0.410163 0.173779 0.375042 O\n0.078075 0.666568 0.129106 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Sn",
"density": 4.576728859224773,
"density_atomic": 0.058760909627497956,
"volume": 612.6521905160113,
"volume_molar": 10.248549245027103,
"formula_full": "Sn12 H8 O16",
"formula_reduced": "Sn3(HO2)2",
"formula_anonymous": "A2B3C4",
"energy": -208.45923775,
"energy_per_atom": -5.790534381944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.46723775,
"band_gap": 2.4431000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.116000Z",
"spacegroup": 9
},
{
"id": "mp-27003",
"created_at": "2022-09-04T14:40:59.377498Z",
"structure_string": "Li6 Mo4 P6 O24\n1.0\n8.131334 -4.301924 0.000000\n8.131334 4.301924 0.000000\n5.855379 0.000000 7.095047\nLi Mo P O\n6 4 6 24\ndirect\n0.733279 0.075841 0.334821 Li\n0.075841 0.334821 0.733279 Li\n0.334821 0.733279 0.075841 Li\n0.665179 0.266721 0.924159 Li\n0.924159 0.665179 0.266721 Li\n0.266721 0.924159 0.665179 Li\n0.347784 0.347784 0.347784 Mo\n0.854754 0.854754 0.854754 Mo\n0.145246 0.145246 0.145246 Mo\n0.652216 0.652216 0.652216 Mo\n0.544927 0.959115 0.249307 P\n0.750693 0.455073 0.040885 P\n0.959115 0.249307 0.544927 P\n0.040885 0.750693 0.455073 P\n0.455073 0.040885 0.750693 P\n0.249307 0.544927 0.959115 P\n0.552960 0.148337 0.207006 O\n0.746522 0.855471 0.133365 O\n0.503097 0.840846 0.463561 O\n0.207006 0.552960 0.148337 O\n0.447040 0.851663 0.792994 O\n0.253478 0.144529 0.866635 O\n0.496903 0.159154 0.536439 O\n0.792994 0.447040 0.851663 O\n0.190204 0.397390 0.002005 O\n0.851663 0.792994 0.447040 O\n0.602610 0.997995 0.809796 O\n0.866635 0.253478 0.144529 O\n0.159154 0.536439 0.496903 O\n0.144529 0.866635 0.253478 O\n0.463561 0.503097 0.840846 O\n0.997995 0.809796 0.602610 O\n0.002005 0.190204 0.397390 O\n0.536439 0.496903 0.159154 O\n0.855471 0.133365 0.746522 O\n0.840846 0.463561 0.503097 O\n0.133365 0.746522 0.855471 O\n0.397390 0.002005 0.190204 O\n0.148337 0.207006 0.552960 O\n0.809796 0.602610 0.997995 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.329389230876027,
"density_atomic": 0.08058425309010568,
"volume": 496.37489293688435,
"volume_molar": 7.473098687489618,
"formula_full": "Li6 Mo4 P6 O24",
"formula_reduced": "Li3Mo2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -308.71026614,
"energy_per_atom": -7.7177566534999995,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -279.41426614,
"band_gap": 3.6982,
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"is_magnetic": true,
"total_magnetization": 11.9991558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.798000Z",
"spacegroup": 148
}
]
}