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{
"id": "mp-1093627",
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"structure_string": "Ta2 Nb1 Re1\n1.0\n-4.698104 5.531835 7.830727\n4.698104 -5.531835 7.830727\n4.698104 5.531835 -7.830727\nTa Nb Re\n2 1 1\ndirect\n0.000000 0.252696 0.252696 Ta\n0.000000 0.747304 0.747304 Ta\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Re\n",
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{
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{
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"spacegroup": 194
},
{
"id": "mp-1026631",
"created_at": "2022-09-04T14:44:55.287668Z",
"structure_string": "Rb1 Mg14 Cd1\n1.0\n6.588831 -0.000903 0.000000\n-3.295197 5.707449 0.000000\n0.000000 0.000000 10.669748\nRb Mg Cd\n1 14 1\ndirect\n0.166702 0.333350 0.125000 Rb\n0.167102 0.333551 0.625000 Mg\n0.165612 0.832806 0.625000 Mg\n0.662727 0.324348 0.125000 Mg\n0.666735 0.334373 0.625000 Mg\n0.662727 0.838378 0.125000 Mg\n0.666735 0.832361 0.625000 Mg\n0.339421 0.159951 0.389735 Mg\n0.339421 0.159951 0.860265 Mg\n0.339421 0.679471 0.389735 Mg\n0.339421 0.679471 0.860265 Mg\n0.820201 0.160101 0.391299 Mg\n0.820201 0.160101 0.858701 Mg\n0.833842 0.666921 0.370306 Mg\n0.833842 0.666921 0.879694 Mg\n0.175892 0.837945 0.125000 Cd\n",
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"formula_full": "Rb1 Mg14 Cd1",
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{
"id": "mp-879789",
"created_at": "2022-09-04T14:44:55.436309Z",
"structure_string": "Ba8 Fe8 O21\n1.0\n5.744178 0.000000 0.000000\n-2.838557 5.038523 0.000000\n-0.221173 -3.023175 18.797543\nBa Fe O\n8 8 21\ndirect\n0.620408 0.997204 0.126986 Ba\n0.500000 0.500000 0.000000 Ba\n0.379592 0.002796 0.873014 Ba\n0.000000 0.500000 0.500000 Ba\n0.875786 0.996471 0.371791 Ba\n0.753818 0.502032 0.246356 Ba\n0.246182 0.497968 0.753644 Ba\n0.124214 0.003529 0.628209 Ba\n0.996148 0.284497 0.930827 Fe\n0.297722 0.707355 0.304370 Fe\n0.003852 0.715503 0.069173 Fe\n0.171469 0.236123 0.186270 Fe\n0.702278 0.292645 0.695630 Fe\n0.442246 0.271208 0.443612 Fe\n0.557754 0.728792 0.556388 Fe\n0.828531 0.763877 0.813730 Fe\n0.401621 0.521118 0.873076 O\n0.000000 0.000000 0.000000 O\n0.859482 0.474910 0.882620 O\n0.000000 0.500000 0.000000 O\n0.122357 0.993121 0.123423 O\n0.877643 0.006879 0.876577 O\n0.248123 0.988481 0.258551 O\n0.140518 0.525090 0.117380 O\n0.739558 0.993474 0.250779 O\n0.598379 0.478882 0.126924 O\n0.500000 0.500000 0.500000 O\n0.235583 0.478699 0.247300 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.138963 0.520238 0.624384 O\n0.861037 0.479762 0.375616 O\n0.369804 0.495095 0.374478 O\n0.630196 0.504905 0.625522 O\n0.764417 0.521301 0.752700 O\n0.260442 0.006526 0.749221 O\n0.751877 0.011519 0.741449 O\n",
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"elements": [
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"density": 5.742348774569008,
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"volume": 544.0417408999821,
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"formula_full": "Ba8 Fe8 O21",
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"energy": -223.87158893,
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{
"id": "mp-1218930",
"created_at": "2022-09-04T14:44:55.868297Z",
"structure_string": "Sr4 Ca2 Cu4 Bi4 O16\n1.0\n2.736449 -15.879940 0.000000\n2.736449 15.879940 0.000000\n0.000000 0.000000 5.417115\nSr Ca Cu Bi O\n4 2 4 4 16\ndirect\n0.606990 0.895453 0.494332 Sr\n0.393010 0.104547 0.494332 Sr\n0.895453 0.606990 0.994332 Sr\n0.104547 0.393010 0.994332 Sr\n0.000000 0.500000 0.998745 Ca\n0.500000 0.000000 0.498745 Ca\n0.548725 0.951106 0.997552 Cu\n0.451275 0.048894 0.997552 Cu\n0.951106 0.548725 0.497552 Cu\n0.048894 0.451275 0.497552 Cu\n0.774787 0.671802 0.441091 Bi\n0.225213 0.328198 0.441091 Bi\n0.328198 0.225213 0.941091 Bi\n0.671802 0.774787 0.941091 Bi\n0.125355 0.356459 0.483947 O\n0.874645 0.643541 0.483947 O\n0.356459 0.125355 0.983947 O\n0.643541 0.874645 0.983947 O\n0.199065 0.800981 0.747363 O\n0.800935 0.199019 0.747363 O\n0.800981 0.199065 0.247363 O\n0.199019 0.800935 0.247363 O\n0.718439 0.611612 0.036702 O\n0.281561 0.388388 0.036702 O\n0.611612 0.718439 0.536702 O\n0.388388 0.281561 0.536702 O\n0.698670 0.300949 0.247641 O\n0.301330 0.699051 0.247641 O\n0.300949 0.698670 0.747641 O\n0.699051 0.301330 0.747641 O\n",
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"formula_full": "Sr4 Ca2 Cu4 Bi4 O16",
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"energy": -184.14221002,
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{
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"structure_string": "Sr2 Dy1 Cr1 O6\n1.0\n0.000000 -4.089090 -4.089090\n4.089090 0.000000 -4.089090\n4.089090 -4.089090 -0.000000\nSr Dy Cr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Dy\n-0.000000 0.000000 0.000000 Cr\n0.768781 0.231219 0.231219 O\n0.231219 0.768781 0.768781 O\n0.768781 0.231219 0.768781 O\n0.231219 0.768781 0.231219 O\n0.768781 0.768781 0.231219 O\n0.231219 0.231219 0.768781 O\n",
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{
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"structure_string": "Ti1 In1 Co2\n1.0\n0.000000 3.003876 3.003876\n3.003876 0.000000 3.003876\n3.003876 3.003876 0.000000\nTi In Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n",
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{
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"structure_string": "La6 Si4\n1.0\n7.932977 0.000000 0.000000\n0.000000 7.932977 0.000000\n0.000000 0.000000 4.439095\nLa Si\n6 4\ndirect\n0.824079 0.675921 0.500000 La\n0.324079 0.824079 0.500000 La\n0.175921 0.324079 0.500000 La\n0.675921 0.175921 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 La\n0.109351 0.609351 0.000000 Si\n0.609351 0.890649 0.000000 Si\n0.390649 0.109351 0.000000 Si\n0.890649 0.390649 0.000000 Si\n",
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{
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"structure_string": "Mn8 H48 S8 O56\n1.0\n10.210571 0.000000 0.000000\n0.000000 10.219515 0.000000\n0.000000 0.000000 12.086240\nMn H S O\n8 48 8 56\ndirect\n0.588718 0.801883 0.274266 Mn\n0.088718 0.698117 0.725734 Mn\n0.411282 0.301883 0.225734 Mn\n0.911282 0.198117 0.774266 Mn\n0.411282 0.198117 0.725734 Mn\n0.911282 0.301883 0.274266 Mn\n0.588718 0.698117 0.774266 Mn\n0.088718 0.801883 0.225734 Mn\n0.384502 0.805689 0.110465 H\n0.884502 0.694311 0.889535 H\n0.615498 0.305689 0.389535 H\n0.115498 0.194311 0.610465 H\n0.615498 0.194311 0.889535 H\n0.115498 0.305689 0.110465 H\n0.384502 0.694311 0.610465 H\n0.884502 0.805689 0.389535 H\n0.497865 0.894807 0.066002 H\n0.997865 0.605193 0.933998 H\n0.502135 0.394807 0.433998 H\n0.002135 0.105193 0.566002 H\n0.502135 0.105193 0.933998 H\n0.002135 0.394807 0.066002 H\n0.497865 0.605193 0.566002 H\n0.997865 0.894807 0.433998 H\n0.360711 0.661841 0.328063 H\n0.860711 0.838159 0.671937 H\n0.639289 0.161841 0.171937 H\n0.139289 0.338159 0.828063 H\n0.639289 0.338159 0.671937 H\n0.139289 0.161841 0.328063 H\n0.360711 0.838159 0.828063 H\n0.860711 0.661841 0.171937 H\n0.474676 0.578473 0.276739 H\n0.974676 0.921527 0.723261 H\n0.525324 0.078473 0.223261 H\n0.025324 0.421527 0.776739 H\n0.525324 0.421527 0.723261 H\n0.025324 0.078473 0.276739 H\n0.474676 0.921527 0.776739 H\n0.974676 0.578473 0.223261 H\n0.727053 0.692104 0.469360 H\n0.227053 0.807896 0.530640 H\n0.272947 0.192104 0.030640 H\n0.772947 0.307896 0.969360 H\n0.272947 0.307896 0.530640 H\n0.772947 0.192104 0.469360 H\n0.727053 0.807896 0.969360 H\n0.227053 0.692104 0.030640 H\n0.705374 0.848118 0.477771 H\n0.205374 0.651882 0.522229 H\n0.294626 0.348118 0.022229 H\n0.794626 0.151882 0.977771 H\n0.294626 0.151882 0.522229 H\n0.794626 0.348118 0.477771 H\n0.705374 0.651882 0.977771 H\n0.205374 0.848118 0.022229 H\n0.668460 0.500390 0.150021 S\n0.168460 0.999610 0.849979 S\n0.331540 0.000390 0.349979 S\n0.831540 0.499610 0.650021 S\n0.331540 0.499610 0.849979 S\n0.831540 0.000390 0.150021 S\n0.668460 0.999610 0.650021 S\n0.168460 0.500390 0.349979 S\n0.524932 0.473686 0.166422 O\n0.024932 0.026314 0.833578 O\n0.475068 0.973686 0.333578 O\n0.975068 0.526314 0.666422 O\n0.475068 0.526314 0.833578 O\n0.975068 0.973686 0.166422 O\n0.524932 0.026314 0.666422 O\n0.024932 0.473686 0.333578 O\n0.745165 0.411679 0.222249 O\n0.245165 0.088321 0.777751 O\n0.254835 0.911679 0.277751 O\n0.754835 0.588321 0.722249 O\n0.254835 0.588321 0.777751 O\n0.754835 0.911679 0.222249 O\n0.745165 0.088321 0.722249 O\n0.245165 0.411679 0.277751 O\n0.707346 0.484492 0.032621 O\n0.207346 0.015508 0.967379 O\n0.292654 0.984492 0.467379 O\n0.792654 0.515508 0.532621 O\n0.292654 0.515508 0.967379 O\n0.792654 0.984492 0.032621 O\n0.707346 0.015508 0.532621 O\n0.207346 0.484492 0.467379 O\n0.694168 0.639826 0.184216 O\n0.194168 0.860174 0.815784 O\n0.305832 0.139826 0.315784 O\n0.805832 0.360174 0.684216 O\n0.305832 0.360174 0.815784 O\n0.805832 0.139826 0.184216 O\n0.694168 0.860174 0.684216 O\n0.194168 0.639826 0.315784 O\n0.480586 0.821647 0.115154 O\n0.980586 0.678353 0.884846 O\n0.519414 0.321647 0.384846 O\n0.019414 0.178353 0.615154 O\n0.519414 0.178353 0.884846 O\n0.019414 0.321647 0.115154 O\n0.480586 0.678353 0.615154 O\n0.980586 0.821647 0.384846 O\n0.457764 0.648957 0.331542 O\n0.957764 0.851043 0.668458 O\n0.542236 0.148957 0.168458 O\n0.042236 0.351043 0.831542 O\n0.542236 0.351043 0.668458 O\n0.042236 0.148957 0.331542 O\n0.457764 0.851043 0.831542 O\n0.957764 0.648957 0.168458 O\n0.718371 0.773193 0.426034 O\n0.218371 0.726807 0.573966 O\n0.281629 0.273193 0.073966 O\n0.781629 0.226807 0.926034 O\n0.281629 0.226807 0.573966 O\n0.781629 0.273193 0.426034 O\n0.718371 0.726807 0.926034 O\n0.218371 0.773193 0.073966 O\n",
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"elements": [
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],
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"formula_full": "Mn8 H48 S8 O56",
"formula_reduced": "MnH6SO7",
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"updated_at": "2021-11-28T01:36:43.020000Z",
"spacegroup": 61
},
{
"id": "mp-753418",
"created_at": "2022-09-04T14:44:56.014528Z",
"structure_string": "Sr2 Nd4 O8\n1.0\n0.000000 5.093930 5.093930\n5.093930 0.000000 5.093930\n5.093930 5.093930 0.000000\nSr Nd O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.125000 0.125000 0.625000 Nd\n0.625000 0.125000 0.125000 Nd\n0.125000 0.625000 0.125000 Nd\n0.125000 0.125000 0.125000 Nd\n0.889634 0.889634 0.889634 O\n0.889634 0.331099 0.889634 O\n0.331099 0.889634 0.889634 O\n0.360366 0.360366 0.918901 O\n0.889634 0.889634 0.331099 O\n0.918901 0.360366 0.360366 O\n0.360366 0.918901 0.360366 O\n0.360366 0.360366 0.360366 O\n",
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"density": 5.528955912714195,
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"volume": 264.35584280664295,
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"formula_full": "Sr2 Nd4 O8",
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},
{
"id": "mp-1213635",
"created_at": "2022-09-04T14:44:55.321614Z",
"structure_string": "Cu8 Re12 Se24\n1.0\n4.985501 8.380375 0.000000\n-4.985501 8.380375 0.000000\n0.000000 1.170415 12.157984\nCu Re Se\n8 12 24\ndirect\n0.583830 0.416170 0.750000 Cu\n0.416170 0.583830 0.250000 Cu\n0.672564 0.121212 0.905638 Cu\n0.327436 0.878788 0.094362 Cu\n0.878788 0.327436 0.594362 Cu\n0.121212 0.672564 0.405638 Cu\n0.844963 0.155037 0.750000 Cu\n0.155037 0.844963 0.250000 Cu\n0.481574 0.112583 0.622479 Re\n0.518426 0.887417 0.377521 Re\n0.887417 0.518426 0.877521 Re\n0.112583 0.481574 0.122479 Re\n0.592054 0.811783 0.586172 Re\n0.407946 0.188217 0.413828 Re\n0.188217 0.407946 0.913828 Re\n0.811783 0.592054 0.086172 Re\n0.301795 0.019634 0.537476 Re\n0.698205 0.980366 0.462524 Re\n0.980366 0.698205 0.962524 Re\n0.019634 0.301795 0.037476 Re\n0.384274 0.939994 0.735553 Se\n0.615726 0.060006 0.264447 Se\n0.060006 0.615726 0.764447 Se\n0.939994 0.384274 0.235553 Se\n0.457576 0.269615 0.797952 Se\n0.542424 0.730385 0.202048 Se\n0.730385 0.542424 0.702048 Se\n0.269615 0.457576 0.297952 Se\n0.757985 0.915010 0.663750 Se\n0.242015 0.084990 0.336250 Se\n0.084990 0.242015 0.836250 Se\n0.915010 0.757985 0.163750 Se\n0.588221 0.268653 0.498623 Se\n0.411779 0.731347 0.501377 Se\n0.731347 0.411779 0.001377 Se\n0.268653 0.588221 0.998623 Se\n0.691612 0.795150 0.930022 Se\n0.308388 0.204850 0.069978 Se\n0.204850 0.308388 0.569978 Se\n0.795150 0.691612 0.430022 Se\n0.023231 0.057836 0.584064 Se\n0.976769 0.942164 0.415936 Se\n0.942164 0.976769 0.915936 Se\n0.057836 0.023231 0.084064 Se\n",
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],
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"formula_full": "Cu8 Re12 Se24",
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]
}