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{
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{
"id": "mp-505105",
"created_at": "2022-09-04T14:47:41.522554Z",
"structure_string": "Cu2 H4 O4\n1.0\n1.484793 -5.224468 0.000000\n1.484793 5.224468 0.000000\n0.000000 0.000000 5.608878\nCu H O\n2 4 4\ndirect\n0.818294 0.181706 0.751240 Cu\n0.181706 0.818294 0.251240 Cu\n0.481378 0.518622 0.578926 H\n0.518622 0.481378 0.078926 H\n0.116592 0.883408 0.780786 H\n0.883408 0.116592 0.280786 H\n0.447186 0.552814 0.742941 O\n0.552814 0.447186 0.242941 O\n0.204406 0.795594 0.842806 O\n0.795594 0.204406 0.342806 O\n",
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"formula_full": "Cu2 H4 O4",
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"spacegroup": 36
},
{
"id": "mp-1239159",
"created_at": "2022-09-04T14:47:41.739322Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n11.408049 0.000000 0.000000\n0.000000 3.424102 0.000000\n0.000000 0.000000 12.045466\nNb Cr Cu S\n2 6 4 16\ndirect\n0.146728 0.250000 0.713663 Nb\n0.646728 0.250000 0.786337 Nb\n0.112466 0.250000 0.078917 Cr\n0.883987 0.750000 0.936373 Cr\n0.383987 0.750000 0.563627 Cr\n0.612466 0.250000 0.421083 Cr\n0.853009 0.750000 0.295166 Cr\n0.353009 0.750000 0.204834 Cr\n0.117094 0.750000 0.413625 Cu\n0.874913 0.250000 0.554850 Cu\n0.374913 0.250000 0.945150 Cu\n0.617094 0.750000 0.086375 Cu\n0.032126 0.750000 0.612401 S\n0.971831 0.250000 0.382649 S\n0.471831 0.250000 0.117351 S\n0.532126 0.750000 0.887599 S\n0.025617 0.250000 0.882967 S\n0.970808 0.750000 0.119565 S\n0.470808 0.750000 0.380435 S\n0.525617 0.250000 0.617033 S\n0.215609 0.250000 0.249297 S\n0.796870 0.750000 0.747159 S\n0.296870 0.750000 0.752841 S\n0.715609 0.250000 0.250703 S\n0.249250 0.750000 0.030093 S\n0.749692 0.250000 0.979347 S\n0.249692 0.250000 0.520653 S\n0.749250 0.750000 0.469907 S\n",
"nsites": 28,
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"elements": [
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"Cr",
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"S"
],
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"volume": 470.52388835954395,
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"formula_full": "Nb2 Cr6 Cu4 S16",
"formula_reduced": "NbCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:38:12.055000Z",
"spacegroup": 26
},
{
"id": "mp-676711",
"created_at": "2022-09-04T14:47:41.957707Z",
"structure_string": "C4 I4 F20\n1.0\n8.634835 0.000000 0.000000\n-3.619892 7.908914 0.000000\n-3.904007 -2.972312 7.531917\nC I F\n4 4 20\ndirect\n0.768508 0.540215 0.633321 C\n0.743790 0.249140 0.152555 C\n0.240943 0.366290 0.745797 C\n0.313689 0.969159 0.522858 C\n0.776803 0.799493 0.613202 I\n0.283870 0.899281 0.257836 I\n0.256314 0.394340 0.000209 I\n0.762681 0.001706 0.146041 I\n0.961912 0.194848 0.852461 F\n0.919064 0.557600 0.780464 F\n0.494319 0.621955 0.422735 F\n0.581186 0.989707 0.410433 F\n0.549596 0.200239 0.056864 F\n0.542996 0.580364 0.093475 F\n0.056723 0.910278 0.815017 F\n0.460929 0.869795 0.045907 F\n0.989977 0.815010 0.147744 F\n0.844811 0.344336 0.085244 F\n0.052619 0.259318 0.606963 F\n0.330673 0.523242 0.730176 F\n0.206676 0.046638 0.516263 F\n0.246988 0.819417 0.560055 F\n0.855791 0.745959 0.449576 F\n0.673110 0.807056 0.768162 F\n0.827918 0.352877 0.320651 F\n0.508148 0.087037 0.647615 F\n0.592723 0.407794 0.595050 F\n0.055442 0.187208 0.250826 F\n",
"nsites": 28,
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"elements": [
"C",
"I",
"F"
],
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"density": 3.020481855094879,
"density_atomic": 0.05443542393129083,
"volume": 514.3709367514433,
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"formula_full": "C4 I4 F20",
"formula_reduced": "CIF5",
"formula_anonymous": "ABC5",
"energy": -123.85135584,
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"updated_at": "2021-11-28T01:38:22.805000Z",
"spacegroup": 1
},
{
"id": "mp-1222177",
"created_at": "2022-09-04T14:47:41.566688Z",
"structure_string": "Nd18 Mn49 Ni20\n1.0\n4.398581 -7.618566 0.000000\n4.398581 7.618566 0.000000\n0.000000 0.000000 21.533262\nNd Mn Ni\n18 49 20\ndirect\n0.469834 0.530166 0.234872 Nd\n0.803585 0.196415 0.901887 Nd\n0.136509 0.863491 0.568261 Nd\n0.196415 0.392829 0.098113 Nd\n0.530166 0.060332 0.765128 Nd\n0.863491 0.726982 0.431739 Nd\n0.060332 0.530166 0.234872 Nd\n0.392829 0.196415 0.901887 Nd\n0.726982 0.863491 0.568261 Nd\n0.196415 0.803585 0.098113 Nd\n0.530166 0.469834 0.765128 Nd\n0.863491 0.136509 0.431739 Nd\n0.469834 0.939668 0.234872 Nd\n0.803585 0.607171 0.901887 Nd\n0.136509 0.273018 0.568261 Nd\n0.607171 0.803585 0.098113 Nd\n0.939668 0.469834 0.765128 Nd\n0.273018 0.136509 0.431739 Nd\n0.827141 0.654282 0.293084 Mn\n0.161351 0.322703 0.959829 Mn\n0.493812 0.987625 0.626607 Mn\n0.827141 0.172859 0.293084 Mn\n0.161351 0.838649 0.959829 Mn\n0.493812 0.506188 0.626607 Mn\n0.000000 0.000000 0.120866 Mn\n0.333333 0.666667 0.787002 Mn\n0.666667 0.333333 0.453557 Mn\n0.345718 0.172859 0.293084 Mn\n0.677297 0.838649 0.959829 Mn\n0.012375 0.506188 0.626607 Mn\n0.838649 0.677297 0.040171 Mn\n0.172859 0.345718 0.706916 Mn\n0.506188 0.012375 0.373393 Mn\n0.838649 0.161351 0.040171 Mn\n0.172859 0.827141 0.706916 Mn\n0.506188 0.493812 0.373393 Mn\n0.666667 0.333333 0.212998 Mn\n0.000000 0.000000 0.879134 Mn\n0.333333 0.666667 0.546443 Mn\n0.322703 0.161351 0.040171 Mn\n0.654282 0.827141 0.706916 Mn\n0.987625 0.493812 0.373393 Mn\n0.096807 0.193614 0.225608 Mn\n0.430468 0.860936 0.892543 Mn\n0.763456 0.526913 0.559156 Mn\n0.096807 0.903193 0.225608 Mn\n0.430468 0.569532 0.892543 Mn\n0.763456 0.236544 0.559156 Mn\n0.000000 0.000000 0.322671 Mn\n0.333333 0.666667 0.989497 Mn\n0.666667 0.333333 0.655999 Mn\n0.806386 0.903193 0.225608 Mn\n0.139064 0.569532 0.892543 Mn\n0.473087 0.236544 0.559156 Mn\n0.569532 0.139064 0.107457 Mn\n0.903193 0.806386 0.774392 Mn\n0.236544 0.473087 0.440844 Mn\n0.569532 0.430468 0.107457 Mn\n0.903193 0.096807 0.774392 Mn\n0.236544 0.763456 0.440844 Mn\n0.666667 0.333333 0.010503 Mn\n0.000000 0.000000 0.677329 Mn\n0.333333 0.666667 0.344001 Mn\n0.860936 0.430468 0.107457 Mn\n0.193614 0.096807 0.774392 Mn\n0.526913 0.763456 0.440844 Mn\n0.000000 0.000000 0.000000 Mn\n0.166594 0.833406 0.333238 Ni\n0.500000 0.500000 0.000000 Ni\n0.833406 0.166594 0.666762 Ni\n0.833271 0.666541 0.166533 Ni\n0.166729 0.333459 0.833467 Ni\n0.500000 0.000000 0.500000 Ni\n0.666812 0.833406 0.333238 Ni\n0.000000 0.500000 0.000000 Ni\n0.333188 0.166594 0.666762 Ni\n0.833271 0.166729 0.166533 Ni\n0.166729 0.833271 0.833467 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.833406 0.666812 0.666762 Ni\n0.166594 0.333188 0.333238 Ni\n0.333459 0.166729 0.166533 Ni\n0.666541 0.833271 0.833467 Ni\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.666803 Ni\n0.666667 0.333333 0.333197 Ni\n",
"nsites": 87,
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"elements": [
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"Mn",
"Ni"
],
"chemical_system": "Mn-Nd-Ni",
"density": 7.435377987136111,
"density_atomic": 0.060282826111681426,
"volume": 1443.197102916537,
"volume_molar": 9.989811607112172,
"formula_full": "Nd18 Mn49 Ni20",
"formula_reduced": "Nd18Mn49Ni20",
"formula_anonymous": "A18B20C49",
"energy": -646.60267068,
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"spacegroup": 164
},
{
"id": "mp-1076688",
"created_at": "2022-09-04T14:47:41.663998Z",
"structure_string": "Sr6 Ca2 Co6 Cu2 O24\n1.0\n7.705810 0.000000 0.000000\n0.000000 7.710415 0.000000\n0.000000 0.000000 7.754982\nSr Ca Co Cu O\n6 2 6 2 24\ndirect\n0.750770 0.750389 0.250000 Sr\n0.750549 0.750587 0.750000 Sr\n0.249401 0.750798 0.750000 Sr\n0.750549 0.249413 0.250000 Sr\n0.750770 0.249611 0.750000 Sr\n0.249401 0.249202 0.250000 Sr\n0.248332 0.750949 0.250000 Ca\n0.248332 0.249051 0.750000 Ca\n0.498174 0.000000 0.000000 Co\n0.498174 0.000000 0.500000 Co\n0.001444 0.500000 0.000000 Co\n0.001444 0.500000 0.500000 Co\n0.498333 0.500000 0.000000 Co\n0.498333 0.500000 0.500000 Co\n0.999929 0.000000 0.000000 Cu\n0.999929 0.000000 0.500000 Cu\n0.003885 0.743213 0.002879 O\n0.003885 0.743213 0.497121 O\n0.496092 0.747087 0.001973 O\n0.496092 0.747087 0.498027 O\n0.003885 0.256787 0.997121 O\n0.003885 0.256787 0.502879 O\n0.496092 0.252913 0.998027 O\n0.496092 0.252913 0.501973 O\n0.742372 0.000000 0.000000 O\n0.742372 0.000000 0.500000 O\n0.256714 0.000000 0.000000 O\n0.256714 0.000000 0.500000 O\n0.748125 0.500000 0.000000 O\n0.748125 0.500000 0.500000 O\n0.252323 0.500000 0.000000 O\n0.252323 0.500000 0.500000 O\n0.006067 0.995756 0.250000 O\n0.006067 0.004244 0.750000 O\n0.496077 0.996757 0.250000 O\n0.496077 0.003243 0.750000 O\n0.004569 0.501887 0.250000 O\n0.004569 0.498113 0.750000 O\n0.496866 0.500820 0.250000 O\n0.496866 0.499180 0.750000 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 5.299719284752025,
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"volume": 460.76220133159404,
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"formula_full": "Sr6 Ca2 Co6 Cu2 O24",
"formula_reduced": "Sr3CaCo3CuO12",
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"energy": -259.82668125,
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"spacegroup": 28
},
{
"id": "mp-756078",
"created_at": "2022-09-04T14:47:41.739408Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.704296 0.000000 0.000000\n0.000000 5.661106 0.000000\n0.000000 0.000000 7.921918\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.075361 0.000000 0.467074 Li\n0.575361 0.500000 0.532926 Li\n0.016435 0.000000 0.982060 Fe\n0.516435 0.500000 0.017940 Fe\n0.585546 0.000000 0.235688 P\n0.085546 0.500000 0.764312 P\n0.587397 0.138515 0.782215 H\n0.087397 0.361485 0.217785 H\n0.087397 0.638515 0.217785 H\n0.587397 0.861485 0.782215 H\n0.257363 0.000000 0.221471 O\n0.670574 0.000000 0.423276 O\n0.713485 0.000000 0.780018 O\n0.721047 0.216891 0.139210 O\n0.221047 0.283109 0.860790 O\n0.213485 0.500000 0.219982 O\n0.757363 0.500000 0.778529 O\n0.170574 0.500000 0.576724 O\n0.221047 0.716891 0.860790 O\n0.721047 0.783109 0.139210 O\n",
"nsites": 20,
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"elements": [
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"density": 2.766967792151768,
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"formula_full": "Li2 Fe2 P2 H4 O10",
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"updated_at": "2021-11-28T01:38:18.927000Z",
"spacegroup": 31
},
{
"id": "mp-1247718",
"created_at": "2022-09-04T14:47:41.987434Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O24\n1.0\n7.699870 0.000641 -0.001368\n0.000640 7.669537 0.000640\n-0.001368 0.000641 7.699870\nSr Ca Ti Mn O\n1 7 3 5 24\ndirect\n0.251425 0.254556 0.251425 Sr\n0.251945 0.256672 0.748152 Ca\n0.252048 0.744002 0.252048 Ca\n0.252017 0.743176 0.747970 Ca\n0.748152 0.256672 0.251945 Ca\n0.747956 0.256648 0.747956 Ca\n0.747970 0.743176 0.252017 Ca\n0.747935 0.743295 0.747935 Ca\n0.999175 0.998632 0.999175 Ti\n0.998639 0.998794 0.500870 Ti\n0.500870 0.998794 0.998639 Ti\n0.999274 0.500324 0.999274 Mn\n0.999244 0.500106 0.500709 Mn\n0.500424 0.999072 0.500424 Mn\n0.500709 0.500106 0.999244 Mn\n0.500567 0.500644 0.500567 Mn\n0.998225 0.998250 0.250783 O\n0.999217 0.999263 0.749236 O\n0.996696 0.503965 0.250251 O\n0.999453 0.499961 0.749780 O\n0.502200 0.997861 0.252924 O\n0.500718 0.999253 0.747108 O\n0.503348 0.503577 0.250197 O\n0.500573 0.500349 0.749865 O\n0.250783 0.998250 0.998225 O\n0.252924 0.997861 0.502200 O\n0.250251 0.503965 0.996696 O\n0.250197 0.503577 0.503348 O\n0.749236 0.999263 0.999217 O\n0.747108 0.999253 0.500718 O\n0.749780 0.499961 0.999453 O\n0.749865 0.500349 0.500573 O\n0.997917 0.253591 0.997917 O\n0.997857 0.253149 0.502205 O\n0.999300 0.746413 0.999300 O\n0.999313 0.746988 0.500654 O\n0.502205 0.253149 0.997857 O\n0.503381 0.250296 0.503381 O\n0.500654 0.746988 0.999313 O\n0.500447 0.749801 0.500447 O\n",
"nsites": 40,
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"volume": 454.7114737748738,
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"formula_full": "Sr1 Ca7 Ti3 Mn5 O24",
"formula_reduced": "SrCa7Ti3Mn5O24",
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},
{
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{
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{
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"structure_string": "Sr6 La2 Ti4 Mn4 O24\n1.0\n3.987196 -0.004920 3.912172\n-3.986481 7.775931 3.902122\n-3.972207 -7.771651 3.907052\nSr La Ti Mn O\n6 2 4 4 24\ndirect\n0.000889 0.374801 0.125273 Sr\n0.500495 0.874501 0.125197 Sr\n0.000983 0.623481 0.869891 Sr\n0.500872 0.123448 0.869851 Sr\n0.500636 0.624706 0.377371 Sr\n0.000682 0.124709 0.377374 Sr\n0.499086 0.373609 0.620602 La\n0.999811 0.873338 0.620571 La\n0.499231 0.499270 0.996351 Ti\n0.999157 0.999180 0.996302 Ti\n0.500968 0.248085 0.247297 Ti\n0.000968 0.748055 0.247353 Ti\n0.502810 0.998009 0.500292 Mn\n0.000693 0.250326 0.749281 Mn\n0.002831 0.498111 0.500229 Mn\n0.500357 0.750201 0.749333 Mn\n0.252410 0.621223 0.623409 O\n0.752594 0.121149 0.623368 O\n0.005650 0.372535 0.623209 O\n0.504673 0.872512 0.623268 O\n0.763172 0.618939 0.621969 O\n0.263353 0.119041 0.621951 O\n0.246650 0.127556 0.127815 O\n0.746531 0.627564 0.127875 O\n0.496824 0.377991 0.128020 O\n0.996753 0.877894 0.127876 O\n0.744028 0.128045 0.126269 O\n0.243872 0.627975 0.126347 O\n0.745375 0.878616 0.872821 O\n0.245399 0.378641 0.872892 O\n0.753064 0.374006 0.381590 O\n0.253033 0.874027 0.381573 O\n0.004768 0.624158 0.380507 O\n0.504795 0.124144 0.380489 O\n0.493377 0.629573 0.873956 O\n0.993664 0.129419 0.873754 O\n0.262069 0.373048 0.383486 O\n0.761872 0.872900 0.383581 O\n0.227737 0.882547 0.870748 O\n0.727869 0.382666 0.870661 O\n",
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}