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{
"id": "mp-13187",
"created_at": "2022-09-04T14:43:22.359819Z",
"structure_string": "Mg8 Tl8 Mo12 O48\n1.0\n10.999522 0.000000 0.000000\n0.000000 10.999522 0.000000\n0.000000 0.000000 10.999522\nMg Tl Mo O\n8 8 12 48\ndirect\n0.114329 0.614329 0.885671 Mg\n0.385671 0.385671 0.385671 Mg\n0.885671 0.114329 0.614329 Mg\n0.614329 0.885671 0.114329 Mg\n0.661095 0.661095 0.661095 Mg\n0.838905 0.338905 0.161095 Mg\n0.338905 0.161095 0.838905 Mg\n0.161095 0.838905 0.338905 Mg\n0.165947 0.165947 0.165947 Tl\n0.334053 0.834053 0.665947 Tl\n0.665947 0.334053 0.834053 Tl\n0.834053 0.665947 0.334053 Tl\n0.940197 0.940197 0.940197 Tl\n0.559803 0.059803 0.440197 Tl\n0.440197 0.559803 0.059803 Tl\n0.059803 0.440197 0.559803 Tl\n0.622160 0.972466 0.797067 Mo\n0.122160 0.527534 0.202933 Mo\n0.297067 0.877840 0.027534 Mo\n0.877840 0.027534 0.297067 Mo\n0.797067 0.622160 0.972466 Mo\n0.702933 0.377840 0.472466 Mo\n0.202933 0.122160 0.527534 Mo\n0.377840 0.472466 0.702933 Mo\n0.027534 0.297067 0.877840 Mo\n0.527534 0.202933 0.122160 Mo\n0.972466 0.797067 0.622160 Mo\n0.472466 0.702933 0.377840 Mo\n0.954544 0.280499 0.022356 O\n0.454544 0.219501 0.977644 O\n0.045456 0.780499 0.477644 O\n0.219501 0.977644 0.454544 O\n0.477644 0.045456 0.780499 O\n0.977644 0.454544 0.219501 O\n0.280499 0.022356 0.954544 O\n0.022356 0.954544 0.280499 O\n0.780499 0.477644 0.045456 O\n0.719501 0.522356 0.545456 O\n0.522356 0.545456 0.719501 O\n0.545456 0.719501 0.522356 O\n0.180267 0.245120 0.897379 O\n0.680267 0.254880 0.102621 O\n0.819733 0.745120 0.602621 O\n0.254880 0.102621 0.680267 O\n0.602621 0.819733 0.745120 O\n0.102621 0.680267 0.254880 O\n0.729263 0.054357 0.705315 O\n0.245120 0.897379 0.180267 O\n0.745120 0.602621 0.819733 O\n0.754880 0.397379 0.319733 O\n0.397379 0.319733 0.754880 O\n0.319733 0.754880 0.397379 O\n0.945643 0.205315 0.770737 O\n0.445643 0.294685 0.229263 O\n0.054357 0.705315 0.729263 O\n0.294685 0.229263 0.445643 O\n0.472840 0.547555 0.323887 O\n0.323887 0.472840 0.547555 O\n0.547555 0.323887 0.472840 O\n0.952445 0.676113 0.972840 O\n0.823887 0.027160 0.452445 O\n0.452445 0.823887 0.027160 O\n0.176113 0.527160 0.047555 O\n0.676113 0.972840 0.952445 O\n0.047555 0.176113 0.527160 O\n0.972840 0.952445 0.676113 O\n0.527160 0.047555 0.176113 O\n0.027160 0.452445 0.823887 O\n0.554357 0.794685 0.270737 O\n0.270737 0.554357 0.794685 O\n0.794685 0.270737 0.554357 O\n0.705315 0.729263 0.054357 O\n0.770737 0.945643 0.205315 O\n0.205315 0.770737 0.945643 O\n0.229263 0.445643 0.294685 O\n0.897379 0.180267 0.245120 O\n",
"nsites": 76,
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"elements": [
"Mg",
"Tl",
"Mo",
"O"
],
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"density": 4.677513166615656,
"density_atomic": 0.057107369269338584,
"volume": 1330.8264935398631,
"volume_molar": 10.54529535688722,
"formula_full": "Mg8 Tl8 Mo12 O48",
"formula_reduced": "Mg2Tl2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -561.65386058,
"energy_per_atom": -7.390182376052632,
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"energy_uncorrected": -490.25386058,
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"updated_at": "2021-11-28T01:36:15.035000Z",
"spacegroup": 198
},
{
"id": "mp-726071",
"created_at": "2022-09-04T14:44:11.291310Z",
"structure_string": "Mg1 Zr3 Tl10 Mo12 O48\n1.0\n13.343897 -5.433213 0.000000\n13.343897 5.433213 0.000000\n11.131665 0.000000 9.146881\nMg Zr Tl Mo O\n1 3 10 12 48\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n0.247587 0.247587 0.247587 Zr\n0.752413 0.752413 0.752413 Zr\n0.105435 0.105435 0.105435 Tl\n0.396898 0.396898 0.396898 Tl\n0.500000 0.118386 0.881614 Tl\n0.881614 0.500000 0.118386 Tl\n0.118386 0.881614 0.500000 Tl\n0.603102 0.603102 0.603102 Tl\n0.000000 0.388391 0.611609 Tl\n0.388391 0.611609 0.000000 Tl\n0.611609 0.000000 0.388391 Tl\n0.894565 0.894565 0.894565 Tl\n0.367791 0.011176 0.769981 Mo\n0.769981 0.367791 0.011176 Mo\n0.722273 0.136816 0.489041 Mo\n0.011176 0.769981 0.367791 Mo\n0.136816 0.489041 0.722273 Mo\n0.489041 0.722273 0.136816 Mo\n0.863184 0.277727 0.510959 Mo\n0.277727 0.510959 0.863184 Mo\n0.632209 0.230019 0.988824 Mo\n0.510959 0.863184 0.277727 Mo\n0.988824 0.632209 0.230019 Mo\n0.230019 0.988824 0.632209 Mo\n0.355013 0.046296 0.250132 O\n0.046296 0.250132 0.355013 O\n0.250132 0.355013 0.046296 O\n0.250945 0.145151 0.451076 O\n0.070461 0.051103 0.784134 O\n0.784134 0.070461 0.051103 O\n0.451076 0.250945 0.145151 O\n0.145151 0.451076 0.250945 O\n0.345137 0.132873 0.605745 O\n0.051103 0.784134 0.070461 O\n0.605745 0.345137 0.132873 O\n0.677062 0.137646 0.402388 O\n0.362350 0.101657 0.813433 O\n0.132873 0.605745 0.345137 O\n0.137646 0.402388 0.677062 O\n0.813433 0.362350 0.101657 O\n0.887789 0.159637 0.363709 O\n0.402388 0.677062 0.137646 O\n0.572508 0.282494 0.548843 O\n0.159637 0.363709 0.887789 O\n0.101657 0.813433 0.362350 O\n0.282494 0.548843 0.572508 O\n0.840363 0.112211 0.636291 O\n0.548843 0.572508 0.282494 O\n0.717506 0.427492 0.451157 O\n0.363709 0.887789 0.159637 O\n0.427492 0.451157 0.717506 O\n0.637650 0.186567 0.898343 O\n0.112211 0.636291 0.840363 O\n0.451157 0.717506 0.427492 O\n0.862354 0.322938 0.597612 O\n0.636291 0.840363 0.112211 O\n0.898343 0.637650 0.186567 O\n0.322938 0.597612 0.862354 O\n0.654863 0.394255 0.867127 O\n0.186567 0.898343 0.637650 O\n0.597612 0.862354 0.322938 O\n0.867127 0.654863 0.394255 O\n0.929539 0.215866 0.948897 O\n0.394255 0.867127 0.654863 O\n0.749055 0.548924 0.854849 O\n0.854849 0.749055 0.548924 O\n0.948897 0.929539 0.215866 O\n0.215866 0.948897 0.929539 O\n0.548924 0.854849 0.749055 O\n0.953704 0.644987 0.749868 O\n0.644987 0.749868 0.953704 O\n0.749868 0.953704 0.644987 O\n",
"nsites": 74,
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"elements": [
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],
"chemical_system": "Mg-Mo-O-Tl-Zr",
"density": 5.334877265443171,
"density_atomic": 0.05579422929265753,
"volume": 1326.3020376506631,
"volume_molar": 10.793483190550154,
"formula_full": "Mg1 Zr3 Tl10 Mo12 O48",
"formula_reduced": "MgZr3Tl10(MoO4)12",
"formula_anonymous": "AB3C10D12E48",
"energy": -572.98422348,
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"updated_at": "2021-11-28T01:36:28.830000Z",
"spacegroup": 155
},
{
"id": "mp-1210945",
"created_at": "2022-09-04T14:41:52.538677Z",
"structure_string": "Mg2 U2 Mo8 O32\n1.0\n6.627419 0.000000 0.000000\n0.000000 7.980773 0.000000\n0.000000 7.911092 11.607090\nMg U Mo O\n2 2 8 32\ndirect\n0.702304 0.500000 0.250000 Mg\n0.297696 0.500000 0.750000 Mg\n0.295287 0.000000 0.750000 U\n0.704713 0.000000 0.250000 U\n0.828643 0.803047 0.910887 Mo\n0.171357 0.196953 0.089113 Mo\n0.828643 0.196953 0.589113 Mo\n0.171357 0.803047 0.410887 Mo\n0.821974 0.312537 0.901450 Mo\n0.178026 0.687463 0.098550 Mo\n0.821974 0.687463 0.598550 Mo\n0.178026 0.312537 0.401450 Mo\n0.846727 0.813212 0.434066 O\n0.153273 0.186788 0.565934 O\n0.847979 0.913037 0.595894 O\n0.152021 0.086963 0.404106 O\n0.843248 0.589543 0.903616 O\n0.156752 0.410457 0.096384 O\n0.942682 0.500000 0.750000 O\n0.057318 0.500000 0.250000 O\n0.297681 0.769125 0.748382 O\n0.702319 0.230875 0.251618 O\n0.433306 0.369190 0.367946 O\n0.566694 0.630810 0.632054 O\n0.153273 0.813212 0.934066 O\n0.846727 0.186788 0.065934 O\n0.297681 0.230875 0.751618 O\n0.702319 0.769125 0.248382 O\n0.842394 0.682899 0.067600 O\n0.157606 0.317101 0.932400 O\n0.569982 0.875438 0.872328 O\n0.430018 0.124562 0.127672 O\n0.566694 0.369190 0.867946 O\n0.433306 0.630810 0.132054 O\n0.156752 0.589543 0.403616 O\n0.843248 0.410457 0.596384 O\n0.941516 0.000000 0.750000 O\n0.058484 0.000000 0.250000 O\n0.569982 0.124562 0.627672 O\n0.430018 0.875438 0.372328 O\n0.847979 0.086963 0.904106 O\n0.152021 0.913037 0.095894 O\n0.842394 0.317101 0.432400 O\n0.157606 0.682899 0.567600 O\n",
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],
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"density": 4.87992877928277,
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"formula_full": "Mg2 U2 Mo8 O32",
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"energy": -374.8083534800001,
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},
{
"id": "mp-1233343",
"created_at": "2022-09-04T14:41:48.306931Z",
"structure_string": "Mg1 V5 Mo5 O25\n1.0\n17.441368 -0.150174 -7.777316\n3.523819 3.921098 -1.567675\n0.527465 -0.055234 6.612362\nMg V Mo O\n1 5 5 25\ndirect\n0.640726 0.571352 0.248778 Mg\n0.031487 0.142374 0.613077 V\n0.222285 0.167593 0.614631 V\n0.404698 0.998780 0.996342 V\n0.594619 0.004090 0.979594 V\n0.797906 0.983282 0.983011 V\n0.994384 0.023890 0.016851 Mo\n0.202192 0.006793 0.010855 Mo\n0.414102 0.174059 0.588132 Mo\n0.629159 0.119676 0.590992 Mo\n0.834160 0.099889 0.583087 Mo\n0.019467 0.059039 0.299193 O\n0.074681 0.087619 0.933030 O\n0.147303 0.086304 0.680988 O\n0.085637 0.580202 0.990797 O\n0.209684 0.096937 0.293070 O\n0.137570 0.591419 0.608032 O\n0.282714 0.055233 0.939852 O\n0.353987 0.048294 0.671748 O\n0.285181 0.565506 0.008206 O\n0.404014 0.095031 0.305213 O\n0.320982 0.614077 0.585316 O\n0.465269 0.129491 0.919893 O\n0.531410 0.122734 0.660837 O\n0.517827 0.595621 0.061490 O\n0.595991 0.040895 0.276952 O\n0.547520 0.562849 0.579706 O\n0.680663 0.042156 0.915881 O\n0.759813 0.017727 0.660454 O\n0.675573 0.570443 0.981061 O\n0.787335 0.106067 0.280297 O\n0.716758 0.577987 0.562959 O\n0.878562 0.083450 0.942747 O\n0.938423 0.097040 0.653673 O\n0.893077 0.560186 0.008729 O\n0.941423 0.571442 0.586197 O\n",
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"updated_at": "2021-11-28T01:35:26.326000Z",
"spacegroup": 1
},
{
"id": "mp-1234912",
"created_at": "2022-09-04T14:47:21.335104Z",
"structure_string": "Mg1 V5 Mo5 O25\n1.0\n17.557439 -0.357162 -7.073499\n3.515778 4.076500 -1.399196\n0.686424 -0.018128 6.354954\nMg V Mo O\n1 5 5 25\ndirect\n0.443049 0.504832 0.252331 Mg\n0.025538 0.202048 0.621836 V\n0.204079 0.286261 0.615810 V\n0.394971 0.960210 0.966598 V\n0.609140 0.897926 0.993440 V\n0.793833 0.993351 0.987319 V\n0.985279 0.059002 0.020888 Mo\n0.191293 0.066484 0.020963 Mo\n0.438221 0.083236 0.576460 Mo\n0.633613 0.099268 0.603475 Mo\n0.832694 0.141910 0.585816 Mo\n0.999826 0.144203 0.304112 O\n0.074415 0.105503 0.947076 O\n0.143531 0.142076 0.683717 O\n0.070311 0.637214 0.020701 O\n0.197249 0.152241 0.309226 O\n0.127826 0.685062 0.597379 O\n0.254859 0.190075 0.941575 O\n0.336832 0.112522 0.657539 O\n0.290391 0.652267 0.037114 O\n0.409942 0.940841 0.284104 O\n0.391988 0.448821 0.476700 O\n0.477487 0.025965 0.917137 O\n0.572680 0.945124 0.666233 O\n0.453134 0.564875 0.948549 O\n0.584064 0.092830 0.281197 O\n0.540424 0.525363 0.603241 O\n0.683130 0.009298 0.929725 O\n0.750892 0.082930 0.663320 O\n0.690107 0.497923 0.029025 O\n0.822869 0.037645 0.307773 O\n0.748407 0.567676 0.566954 O\n0.871040 0.110889 0.942614 O\n0.946458 0.100457 0.670677 O\n0.882953 0.587895 0.988461 O\n0.942669 0.607207 0.623006 O\n",
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"elements": [
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],
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"density": 3.983862672774455,
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"formula_full": "Mg1 V5 Mo5 O25",
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"spacegroup": 1
},
{
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"structure_string": "Mg1 V5 Mo5 O25\n1.0\n17.511320 -0.206642 -7.838938\n3.528874 3.888901 -1.571193\n0.506691 -0.042693 6.604412\nMg V Mo O\n1 5 5 25\ndirect\n0.837278 0.589118 0.253009 Mg\n0.032630 0.123915 0.602282 V\n0.221614 0.171595 0.611477 V\n0.406476 0.972439 0.992844 V\n0.602686 0.986439 0.992729 V\n0.783972 0.045143 0.983922 V\n0.997191 0.018182 0.993346 Mo\n0.204275 0.003177 0.009678 Mo\n0.423328 0.140389 0.593609 Mo\n0.622058 0.135538 0.584332 Mo\n0.831489 0.109508 0.589140 Mo\n0.989927 0.130427 0.274617 O\n0.075281 0.099497 0.945052 O\n0.144058 0.101962 0.675690 O\n0.093323 0.578302 0.016508 O\n0.215771 0.071864 0.295352 O\n0.138021 0.597545 0.593610 O\n0.276179 0.083279 0.938071 O\n0.348006 0.081191 0.670715 O\n0.290999 0.560207 0.000530 O\n0.412272 0.074892 0.308122 O\n0.340762 0.583754 0.606503 O\n0.488905 0.026537 0.926683 O\n0.555657 0.019668 0.664685 O\n0.486231 0.549847 0.000639 O\n0.607953 0.070704 0.299061 O\n0.522009 0.576585 0.581934 O\n0.665642 0.113751 0.917952 O\n0.727839 0.135673 0.660820 O\n0.720159 0.572422 0.052766 O\n0.785169 0.068225 0.276465 O\n0.745401 0.569158 0.587815 O\n0.884101 0.049625 0.922921 O\n0.953664 0.044155 0.660206 O\n0.871743 0.601772 0.984279 O\n0.912427 0.604945 0.564310 O\n",
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"elements": [
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],
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"formula_full": "Mg1 V5 Mo5 O25",
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