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{
"id": "mp-18302",
"created_at": "2022-09-04T14:47:41.310054Z",
"structure_string": "Mn4 Mo2 P24\n1.0\n2.868291 8.000395 0.000000\n-2.868291 8.000395 0.000000\n0.000000 4.622217 9.525201\nMn Mo P\n4 2 24\ndirect\n0.372221 0.988690 0.454389 Mn\n0.011310 0.627779 0.045611 Mn\n0.627779 0.011310 0.545611 Mn\n0.988690 0.372221 0.954389 Mn\n0.304902 0.695098 0.250000 Mo\n0.695098 0.304902 0.750000 Mo\n0.596804 0.948887 0.075538 P\n0.051113 0.403196 0.424462 P\n0.403196 0.051113 0.924462 P\n0.948887 0.596804 0.575538 P\n0.578636 0.299214 0.166134 P\n0.700786 0.421364 0.333866 P\n0.975499 0.328964 0.760014 P\n0.671036 0.024501 0.739986 P\n0.024501 0.671036 0.239986 P\n0.328964 0.975499 0.260014 P\n0.010477 0.922712 0.926017 P\n0.077288 0.989523 0.573983 P\n0.989523 0.077288 0.073983 P\n0.922712 0.010477 0.426017 P\n0.332221 0.435209 0.502992 P\n0.564791 0.667779 0.997008 P\n0.667779 0.564791 0.497008 P\n0.435209 0.332221 0.002992 P\n0.997063 0.647241 0.835274 P\n0.352759 0.002937 0.664726 P\n0.002937 0.352759 0.164726 P\n0.647241 0.997063 0.335274 P\n0.299214 0.578636 0.666134 P\n0.421364 0.700786 0.833866 P\n",
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"formula_full": "Mn4 Mo2 P24",
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"spacegroup": 15
},
{
"id": "mp-583202",
"created_at": "2022-09-04T14:47:43.730270Z",
"structure_string": "Mn2 Ni2 Ge2\n1.0\n2.072668 -3.589966 0.000000\n2.072668 3.589966 0.000000\n0.000000 0.000000 5.391386\nMn Ni Ge\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.71036391963248,
"density_atomic": 0.07478263270717367,
"volume": 80.23253237812847,
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"formula_full": "Mn2 Ni2 Ge2",
"formula_reduced": "MnNiGe",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:24.401000Z",
"spacegroup": 194
},
{
"id": "mp-1199775",
"created_at": "2022-09-04T14:47:39.204077Z",
"structure_string": "Mg4 Te4 Br24 O24\n1.0\n10.962294 0.000000 0.000000\n0.000000 10.962294 0.000000\n0.000000 0.000000 10.962294\nMg Te Br O\n4 4 24 24\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.530482 0.724943 0.152067 Br\n0.469518 0.224943 0.347933 Br\n0.969518 0.275057 0.652067 Br\n0.030482 0.775057 0.847933 Br\n0.152067 0.530482 0.724943 Br\n0.347933 0.469518 0.224943 Br\n0.652067 0.969518 0.275057 Br\n0.847933 0.030482 0.775057 Br\n0.724943 0.152067 0.530482 Br\n0.224943 0.347933 0.469518 Br\n0.275057 0.652067 0.969518 Br\n0.775057 0.847933 0.030482 Br\n0.469518 0.275057 0.847933 Br\n0.530482 0.775057 0.652067 Br\n0.030482 0.724943 0.347933 Br\n0.969518 0.224943 0.152067 Br\n0.847933 0.469518 0.275057 Br\n0.652067 0.530482 0.775057 Br\n0.347933 0.030482 0.724943 Br\n0.152067 0.969518 0.224943 Br\n0.275057 0.847933 0.469518 Br\n0.775057 0.652067 0.530482 Br\n0.724943 0.347933 0.030482 Br\n0.224943 0.152067 0.969518 Br\n0.437959 0.654758 0.600735 O\n0.562041 0.154758 0.899265 O\n0.062041 0.345242 0.100735 O\n0.937959 0.845242 0.399265 O\n0.600735 0.437959 0.654758 O\n0.899265 0.562041 0.154758 O\n0.100735 0.062041 0.345242 O\n0.399265 0.937959 0.845242 O\n0.654758 0.600735 0.437959 O\n0.154758 0.899265 0.562041 O\n0.345242 0.100735 0.062041 O\n0.845242 0.399265 0.937959 O\n0.562041 0.345242 0.399265 O\n0.437959 0.845242 0.100735 O\n0.937959 0.654758 0.899265 O\n0.062041 0.154758 0.600735 O\n0.399265 0.562041 0.345242 O\n0.100735 0.437959 0.845242 O\n0.899265 0.937959 0.654758 O\n0.600735 0.062041 0.154758 O\n0.345242 0.399265 0.562041 O\n0.845242 0.100735 0.437959 O\n0.654758 0.899265 0.937959 O\n0.154758 0.600735 0.062041 O\n",
"nsites": 56,
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"elements": [
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"Te",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Te",
"density": 3.667190807322464,
"density_atomic": 0.04250927430878685,
"volume": 1317.3595858921676,
"volume_molar": 14.166651531746329,
"formula_full": "Mg4 Te4 Br24 O24",
"formula_reduced": "MgTe(BrO)6",
"formula_anonymous": "ABC6D6",
"energy": -198.45320164,
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"updated_at": "2021-11-28T01:38:17.246000Z",
"spacegroup": 205
},
{
"id": "mp-16126",
"created_at": "2022-09-04T14:47:42.741082Z",
"structure_string": "Rb2 Na4 Ge34\n1.0\n0.000000 7.911575 7.911575\n7.911575 0.000000 7.911575\n7.911575 7.911575 0.000000\nRb Na Ge\n2 4 34\ndirect\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.390417 0.995051 0.619482 Ge\n0.390417 0.995051 0.995051 Ge\n0.619482 0.995051 0.995051 Ge\n0.859583 0.630518 0.254949 Ge\n0.254949 0.630518 0.254949 Ge\n0.630518 0.254949 0.859583 Ge\n0.254949 0.254949 0.859583 Ge\n0.630518 0.859583 0.254949 Ge\n0.859583 0.254949 0.630518 Ge\n0.254949 0.254949 0.630518 Ge\n0.254949 0.859583 0.254949 Ge\n0.619482 0.995051 0.390417 Ge\n0.995051 0.995051 0.390417 Ge\n0.995051 0.390417 0.619482 Ge\n0.995051 0.619482 0.390417 Ge\n0.390417 0.619482 0.995051 Ge\n0.995051 0.619482 0.995051 Ge\n0.859583 0.254949 0.254949 Ge\n0.630518 0.254949 0.254949 Ge\n0.254949 0.859583 0.630518 Ge\n0.407573 0.777282 0.407573 Ge\n0.842427 0.842427 0.472718 Ge\n0.472718 0.842427 0.842427 Ge\n0.842427 0.842427 0.842427 Ge\n0.777282 0.407573 0.407573 Ge\n0.407573 0.407573 0.407573 Ge\n0.407573 0.407573 0.777282 Ge\n0.842427 0.472718 0.842427 Ge\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n0.619482 0.390417 0.995051 Ge\n0.995051 0.995051 0.619482 Ge\n0.254949 0.630518 0.859583 Ge\n0.995051 0.390417 0.995051 Ge\n",
"nsites": 40,
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"elements": [
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"Na",
"Ge"
],
"chemical_system": "Ge-Na-Rb",
"density": 4.581577182764174,
"density_atomic": 0.04038695842245758,
"volume": 990.4187282832764,
"volume_molar": 14.911102482655208,
"formula_full": "Rb2 Na4 Ge34",
"formula_reduced": "RbNa2Ge17",
"formula_anonymous": "AB2C17",
"energy": -167.17878221,
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"updated_at": "2021-11-28T01:38:21.118000Z",
"spacegroup": 227
},
{
"id": "mp-30154",
"created_at": "2022-09-04T14:47:44.092380Z",
"structure_string": "Fe4 Mo8 O14\n1.0\n-3.014826 3.126318 8.875804\n3.014826 -3.126318 8.875804\n3.014826 3.126318 -8.875804\nFe Mo O\n4 8 14\ndirect\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.945104 0.695104 0.250000 Fe\n0.054896 0.304896 0.750000 Fe\n0.881318 0.879360 0.001958 Mo\n0.118682 0.120640 0.998042 Mo\n0.622598 0.120640 0.501958 Mo\n0.377402 0.879360 0.498042 Mo\n0.251742 0.765325 0.013584 Mo\n0.748258 0.761842 0.513584 Mo\n0.748258 0.234675 0.986416 Mo\n0.251742 0.238158 0.486416 Mo\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.132006 0.634419 0.002413 O\n0.867994 0.870408 0.502413 O\n0.867994 0.365581 0.997587 O\n0.132006 0.129592 0.497587 O\n0.368557 0.879177 0.010620 O\n0.631443 0.642063 0.510620 O\n0.631443 0.120823 0.989380 O\n0.368557 0.357937 0.489380 O\n0.279782 0.762591 0.517192 O\n0.720218 0.237409 0.482808 O\n0.254601 0.237409 0.017192 O\n0.745399 0.762591 0.982808 O\n",
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"elements": [
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],
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"volume": 334.62863184892075,
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"formula_full": "Fe4 Mo8 O14",
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"updated_at": "2021-11-28T01:38:23.841000Z",
"spacegroup": 74
},
{
"id": "mp-18940",
"created_at": "2022-09-04T14:47:39.341400Z",
"structure_string": "Sr4 Ni2 Mo2 O12\n1.0\n4.861218 0.000010 -2.805046\n-1.594873 4.617346 2.850861\n6.503516 -4.550387 5.655937\nSr Ni Mo O\n4 2 2 12\ndirect\n0.624999 0.375000 0.125000 Sr\n0.124999 0.875000 0.625000 Sr\n0.375001 0.625000 0.875000 Sr\n0.875001 0.125000 0.375000 Sr\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.000001 0.000001 0.000004 Mo\n0.499999 0.499999 0.499996 Mo\n0.120884 0.362644 0.120881 O\n0.620885 0.862649 0.620883 O\n0.879115 0.637351 0.879117 O\n0.379116 0.137356 0.379119 O\n0.157964 0.358802 0.641202 O\n0.657969 0.858801 0.141201 O\n0.681977 0.399579 0.600421 O\n0.181982 0.899582 0.100417 O\n0.818023 0.100421 0.899579 O\n0.318018 0.600418 0.399583 O\n0.342036 0.141198 0.858798 O\n0.842031 0.641199 0.358799 O\n",
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"updated_at": "2021-11-28T01:38:12.923000Z",
"spacegroup": 87
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{
"id": "mp-1203248",
"created_at": "2022-09-04T14:47:42.924648Z",
"structure_string": "Ti2 H48 C12 I6 N24 O12\n1.0\n7.050790 -9.043627 0.000000\n7.050790 9.043627 0.000000\n-4.548930 0.000000 10.526541\nTi H C I N O\n2 48 12 6 24 12\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.134529 0.610198 0.510137 H\n0.510137 0.134529 0.610198 H\n0.610198 0.510137 0.134529 H\n0.010137 0.110198 0.634529 H\n0.634529 0.010137 0.110198 H\n0.110198 0.634529 0.010137 H\n0.865471 0.389802 0.489863 H\n0.489863 0.865471 0.389802 H\n0.389802 0.489863 0.865471 H\n0.989863 0.889802 0.365471 H\n0.365471 0.989863 0.889802 H\n0.889802 0.365471 0.989863 H\n0.133363 0.471843 0.550170 H\n0.550170 0.133363 0.471843 H\n0.471843 0.550170 0.133363 H\n0.050170 0.971843 0.633363 H\n0.633363 0.050170 0.971843 H\n0.971843 0.633363 0.050170 H\n0.866637 0.528157 0.449830 H\n0.449830 0.866637 0.528157 H\n0.528157 0.449830 0.866637 H\n0.949830 0.028157 0.366637 H\n0.366637 0.949830 0.028157 H\n0.028157 0.366637 0.949830 H\n0.211514 0.640262 0.340579 H\n0.340579 0.211514 0.640262 H\n0.640262 0.340579 0.211514 H\n0.840579 0.140262 0.711514 H\n0.711514 0.840579 0.140262 H\n0.140262 0.711514 0.840579 H\n0.788486 0.359738 0.659421 H\n0.659421 0.788486 0.359738 H\n0.359738 0.659421 0.788486 H\n0.159421 0.859738 0.288486 H\n0.288486 0.159421 0.859738 H\n0.859738 0.288486 0.159421 H\n0.272947 0.528875 0.267113 H\n0.267113 0.272947 0.528875 H\n0.528875 0.267113 0.272947 H\n0.767113 0.028875 0.772947 H\n0.772947 0.767113 0.028875 H\n0.028875 0.772947 0.767113 H\n0.727053 0.471125 0.732887 H\n0.732887 0.727053 0.471125 H\n0.471125 0.732887 0.727053 H\n0.232887 0.971125 0.227053 H\n0.227053 0.232887 0.971125 H\n0.971125 0.227053 0.232887 H\n0.202623 0.486187 0.404703 C\n0.404703 0.202623 0.486187 C\n0.486187 0.404703 0.202623 C\n0.904703 0.986187 0.702623 C\n0.702623 0.904703 0.986187 C\n0.986187 0.702623 0.904703 C\n0.797377 0.513813 0.595297 C\n0.595297 0.797377 0.513813 C\n0.513813 0.595297 0.797377 C\n0.095297 0.013813 0.297377 C\n0.297377 0.095297 0.013813 C\n0.013813 0.297377 0.095297 C\n0.880664 0.619336 0.250000 I\n0.250000 0.880664 0.619336 I\n0.619336 0.250000 0.880664 I\n0.750000 0.119336 0.380664 I\n0.380664 0.750000 0.119336 I\n0.119336 0.380664 0.750000 I\n0.145362 0.522369 0.489563 N\n0.489563 0.145362 0.522369 N\n0.522369 0.489563 0.145362 N\n0.989563 0.022369 0.645362 N\n0.645362 0.989563 0.022369 N\n0.022369 0.645362 0.989563 N\n0.854638 0.477631 0.510437 N\n0.510437 0.854638 0.477631 N\n0.477631 0.510437 0.854638 N\n0.010437 0.977631 0.354638 N\n0.354638 0.010437 0.977631 N\n0.977631 0.354638 0.010437 N\n0.234146 0.559514 0.334676 N\n0.334676 0.234146 0.559514 N\n0.559514 0.334676 0.234146 N\n0.834676 0.059514 0.734146 N\n0.734146 0.834676 0.059514 N\n0.059514 0.734146 0.834676 N\n0.765854 0.440486 0.665324 N\n0.665324 0.765854 0.440486 N\n0.440486 0.665324 0.765854 N\n0.165324 0.940486 0.265854 N\n0.265854 0.165324 0.940486 N\n0.940486 0.265854 0.165324 N\n0.225724 0.380529 0.390646 O\n0.390646 0.225724 0.380529 O\n0.380529 0.390646 0.225724 O\n0.890646 0.880529 0.725724 O\n0.725724 0.890646 0.880529 O\n0.880529 0.725724 0.890646 O\n0.774276 0.619471 0.609354 O\n0.609354 0.774276 0.619471 O\n0.619471 0.609354 0.774276 O\n0.109354 0.119471 0.274276 O\n0.274276 0.109354 0.119471 O\n0.119471 0.274276 0.109354 O\n",
"nsites": 104,
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"elements": [
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"volume": 1342.4437697137575,
"volume_molar": 7.773447445770454,
"formula_full": "Ti2 H48 C12 I6 N24 O12",
"formula_reduced": "TiH24C6I3(N2O)6",
"formula_anonymous": "AB3C6D6E12F24",
"energy": -637.99572241,
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"updated_at": "2021-11-28T01:38:17.120000Z",
"spacegroup": 167
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{
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{
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}