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{
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{
"id": "mp-1209392",
"created_at": "2022-09-04T14:42:55.002405Z",
"structure_string": "Rb4 Pr4 W8 O32\n1.0\n5.321676 0.000000 0.000000\n0.000000 8.404524 0.000000\n0.000000 0.000000 19.160044\nRb Pr W O\n4 4 8 32\ndirect\n0.000000 0.750000 0.769385 Rb\n0.000000 0.250000 0.230615 Rb\n0.500000 0.250000 0.730615 Rb\n0.500000 0.750000 0.269385 Rb\n0.000000 0.750000 0.007310 Pr\n0.000000 0.250000 0.992690 Pr\n0.500000 0.250000 0.492690 Pr\n0.500000 0.750000 0.507310 Pr\n0.021376 0.517760 0.399434 W\n0.978624 0.482240 0.600566 W\n0.478624 0.017760 0.100566 W\n0.978624 0.982240 0.399434 W\n0.521376 0.982240 0.899434 W\n0.021376 0.017760 0.600566 W\n0.521376 0.482240 0.100566 W\n0.478624 0.517760 0.899434 W\n0.101276 0.975396 0.313146 O\n0.898724 0.024604 0.686854 O\n0.398724 0.475396 0.186854 O\n0.898724 0.524604 0.313146 O\n0.601276 0.524604 0.813146 O\n0.101276 0.475396 0.686854 O\n0.601276 0.024604 0.186854 O\n0.398724 0.975396 0.813146 O\n0.277011 0.843030 0.099128 O\n0.722989 0.156970 0.900872 O\n0.222989 0.343030 0.400872 O\n0.722989 0.656970 0.099128 O\n0.777011 0.656970 0.599128 O\n0.277011 0.343030 0.900872 O\n0.777011 0.156970 0.400872 O\n0.222989 0.843030 0.599128 O\n0.257396 0.502352 0.035875 O\n0.742604 0.497648 0.964125 O\n0.242604 0.002352 0.464125 O\n0.742604 0.997648 0.035875 O\n0.757396 0.997648 0.535875 O\n0.257396 0.002352 0.964125 O\n0.757396 0.497648 0.464125 O\n0.242604 0.502352 0.535875 O\n0.235910 0.688228 0.408656 O\n0.764090 0.311772 0.591344 O\n0.264090 0.188228 0.091344 O\n0.764090 0.811772 0.408656 O\n0.735910 0.811772 0.908656 O\n0.235910 0.188228 0.591344 O\n0.735910 0.311772 0.091344 O\n0.264090 0.688228 0.908656 O\n",
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"volume": 856.9550721189729,
"volume_molar": 10.751466811034181,
"formula_full": "Rb4 Pr4 W8 O32",
"formula_reduced": "RbPr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -410.0824847,
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"band_gap": 4.518,
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"updated_at": "2021-11-28T01:35:55.352000Z",
"spacegroup": 60
},
{
"id": "mp-1209276",
"created_at": "2022-09-04T14:42:52.836487Z",
"structure_string": "Rb2 Pr2 W4 O16\n1.0\n5.474377 5.513856 0.000000\n-5.474377 5.513856 0.000000\n0.000000 4.880955 5.843911\nRb Pr W O\n2 2 4 16\ndirect\n0.199670 0.800330 0.750000 Rb\n0.800330 0.199670 0.250000 Rb\n0.775793 0.224207 0.750000 Pr\n0.224207 0.775793 0.250000 Pr\n0.695727 0.686643 0.777801 W\n0.304273 0.313357 0.222199 W\n0.313357 0.304273 0.722199 W\n0.686643 0.695727 0.277801 W\n0.620861 0.749967 0.560116 O\n0.379139 0.250033 0.439884 O\n0.250033 0.379139 0.939884 O\n0.749967 0.620861 0.060116 O\n0.383003 0.071847 0.865524 O\n0.616997 0.928153 0.134476 O\n0.928153 0.616997 0.634476 O\n0.071847 0.383003 0.365524 O\n0.584226 0.371554 0.972774 O\n0.415774 0.628446 0.027226 O\n0.628446 0.415774 0.527226 O\n0.371554 0.584226 0.472774 O\n0.786005 0.944593 0.691778 O\n0.213995 0.055407 0.308222 O\n0.055407 0.213995 0.808222 O\n0.944593 0.786005 0.191778 O\n",
"nsites": 24,
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"elements": [
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"Pr",
"W",
"O"
],
"chemical_system": "O-Pr-Rb-W",
"density": 6.797090389290266,
"density_atomic": 0.06802797299091652,
"volume": 352.7960476377066,
"volume_molar": 8.852447743524728,
"formula_full": "Rb2 Pr2 W4 O16",
"formula_reduced": "RbPr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -205.96493734,
"energy_per_atom": -8.581872389166668,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -177.22093734,
"band_gap": 3.4632,
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"updated_at": "2021-11-28T01:36:03.067000Z",
"spacegroup": 15
},
{
"id": "mp-1209259",
"created_at": "2022-09-04T14:41:15.072505Z",
"structure_string": "Rb1 Pr1 W2 O8\n1.0\n-3.116405 -5.397771 0.000000\n-3.116405 5.397771 0.000000\n0.000000 0.000000 -8.659470\nRb Pr W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Pr\n0.666667 0.333333 0.737550 W\n0.333333 0.666667 0.262450 W\n0.827531 0.655062 0.670898 O\n0.172469 0.344938 0.329102 O\n0.827531 0.172469 0.670898 O\n0.172469 0.827531 0.329102 O\n0.344938 0.172469 0.670898 O\n0.655062 0.827531 0.329102 O\n0.666667 0.333333 0.942126 O\n0.333333 0.666667 0.057874 O\n",
"nsites": 12,
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"elements": [
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"Pr",
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"O"
],
"chemical_system": "O-Pr-Rb-W",
"density": 4.115542633185713,
"density_atomic": 0.04118998086805744,
"volume": 291.3329830970114,
"volume_molar": 14.620401935340862,
"formula_full": "Rb1 Pr1 W2 O8",
"formula_reduced": "RbPr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -102.18001197,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.222000Z",
"spacegroup": 164
},
{
"id": "mp-1202208",
"created_at": "2022-09-04T14:43:00.803955Z",
"structure_string": "Rb8 Pt4 Br16 O4\n1.0\n7.160175 0.000000 0.000000\n0.000000 10.833286 0.000000\n0.000000 0.000000 14.309648\nRb Pt Br O\n8 4 16 4\ndirect\n0.279610 0.028406 0.371733 Rb\n0.220390 0.471594 0.871733 Rb\n0.720390 0.528406 0.628267 Rb\n0.779610 0.971594 0.128267 Rb\n0.720390 0.971594 0.628267 Rb\n0.779610 0.528406 0.128267 Rb\n0.279610 0.471594 0.371733 Rb\n0.220390 0.028406 0.871733 Rb\n0.281815 0.250000 0.122937 Pt\n0.218185 0.250000 0.622937 Pt\n0.718185 0.750000 0.877063 Pt\n0.781815 0.750000 0.377063 Pt\n0.281445 0.477029 0.123136 Br\n0.218555 0.022971 0.623136 Br\n0.718555 0.977029 0.876864 Br\n0.781445 0.522971 0.376864 Br\n0.718555 0.522971 0.876864 Br\n0.781445 0.977029 0.376864 Br\n0.281445 0.022971 0.123136 Br\n0.218555 0.477029 0.623136 Br\n0.054812 0.750000 0.274443 Br\n0.445188 0.750000 0.774443 Br\n0.945188 0.250000 0.725557 Br\n0.554812 0.250000 0.225557 Br\n0.499062 0.250000 0.524638 Br\n0.000938 0.250000 0.024638 Br\n0.500938 0.750000 0.475362 Br\n0.999062 0.750000 0.975362 Br\n0.541995 0.750000 0.139705 O\n0.958005 0.750000 0.639705 O\n0.458005 0.250000 0.860295 O\n0.041995 0.250000 0.360295 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Pt",
"Br",
"O"
],
"chemical_system": "Br-O-Pt-Rb",
"density": 4.198629350683024,
"density_atomic": 0.028829504751180818,
"volume": 1109.9739754873633,
"volume_molar": 20.888811001005287,
"formula_full": "Rb8 Pt4 Br16 O4",
"formula_reduced": "Rb2PtBr4O",
"formula_anonymous": "ABC2D4",
"energy": -109.80183328,
"energy_per_atom": -3.43130729,
"energy_above_hull": null,
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"energy_uncorrected": -98.50983328,
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"updated_at": "2021-11-28T01:36:02.387000Z",
"spacegroup": 62
},
{
"id": "mp-1192027",
"created_at": "2022-09-04T14:45:31.316243Z",
"structure_string": "Rb4 Pt2 C8 N8\n1.0\n-7.981427 0.000000 0.000000\n-3.990714 -5.678496 -5.701015\n-3.990714 -5.678496 5.701015\nRb Pt C N\n4 2 8 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.471182 0.028818 Rb\n0.750000 0.528818 0.971182 Rb\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.484424 0.826034 0.673966 C\n0.515576 0.173966 0.326034 C\n0.984424 0.173966 0.326034 C\n0.015576 0.826034 0.673966 C\n0.324846 0.175154 0.675154 C\n0.824846 0.175154 0.675154 C\n0.675154 0.824846 0.324846 C\n0.175154 0.824846 0.324846 C\n0.472418 0.723244 0.776756 N\n0.527582 0.276756 0.223244 N\n0.972418 0.276756 0.223244 N\n0.027582 0.723244 0.776756 N\n0.221322 0.278678 0.778678 N\n0.721322 0.278678 0.778678 N\n0.778678 0.721322 0.221322 N\n0.278678 0.721322 0.221322 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"C",
"N"
],
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"density": 3.021087593541886,
"density_atomic": 0.04257225270687941,
"volume": 516.7685194268552,
"volume_molar": 14.145694383296892,
"formula_full": "Rb4 Pt2 C8 N8",
"formula_reduced": "Rb2Pt(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -163.674427,
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"updated_at": "2021-11-28T01:36:57.623000Z",
"spacegroup": 74
},
{
"id": "mp-1200276",
"created_at": "2022-09-04T14:41:45.652417Z",
"structure_string": "Rb10 Pt6 C24 O54\n1.0\n0.025058 -0.082361 11.523798\n0.527284 11.793327 1.772281\n-11.482396 -0.031037 5.451378\nRb Pt C O\n10 6 24 54\ndirect\n0.459378 0.062515 0.207306 Rb\n0.540622 0.937485 0.792694 Rb\n0.125781 0.604017 0.862976 Rb\n0.874219 0.395983 0.137024 Rb\n0.568531 0.660667 0.052786 Rb\n0.431469 0.339333 0.947214 Rb\n0.498489 0.318434 0.543495 Rb\n0.501511 0.681566 0.456505 Rb\n0.915155 0.115508 0.400309 Rb\n0.084845 0.884492 0.599691 Rb\n-0.000000 0.000000 -0.000000 Pt\n-0.000000 0.500000 0.500000 Pt\n0.997866 0.838520 0.162803 Pt\n0.002134 0.161480 0.837197 Pt\n0.988557 0.678846 0.336903 Pt\n0.011443 0.321154 0.663097 Pt\n0.209702 0.086578 0.016067 C\n0.790298 0.913422 0.983933 C\n0.085108 0.152394 0.110994 C\n0.914892 0.847606 0.889006 C\n0.846800 0.846652 0.517899 C\n0.153200 0.153348 0.482101 C\n0.743989 0.786412 0.504266 C\n0.256011 0.213588 0.495734 C\n0.230228 0.570988 0.170053 C\n0.769772 0.429012 0.829947 C\n0.125841 0.525126 0.144150 C\n0.874159 0.474874 0.855850 C\n0.724759 0.890089 0.278522 C\n0.275241 0.109911 0.721478 C\n0.755586 0.778856 0.204790 C\n0.244414 0.221144 0.795210 C\n0.246954 0.870243 0.137029 C\n0.753046 0.129757 0.862971 C\n0.270000 0.787966 0.034653 C\n0.730000 0.212034 0.965347 C\n0.265210 0.497430 0.448722 C\n0.734790 0.502570 0.551278 C\n0.185956 0.581773 0.554861 C\n0.814044 0.418227 0.445139 C\n0.190335 0.008798 0.955649 O\n0.809665 0.991202 0.044351 O\n0.975411 0.126166 0.116226 O\n0.024589 0.873834 0.883774 O\n0.318588 0.105604 0.998516 O\n0.681412 0.894396 0.001484 O\n0.087050 0.224552 0.177966 O\n0.912950 0.775448 0.822034 O\n0.967929 0.806212 0.449672 O\n0.032071 0.193788 0.550328 O\n0.790747 0.709688 0.417604 O\n0.209253 0.290312 0.582396 O\n0.817179 0.928992 0.586337 O\n0.182821 0.071008 0.413663 O\n0.627479 0.811275 0.567466 O\n0.372521 0.188725 0.432534 O\n0.184418 0.647892 0.256315 O\n0.815582 0.352108 0.743685 O\n0.005791 0.557462 0.220139 O\n0.994209 0.442538 0.779861 O\n0.346450 0.540547 0.110372 O\n0.653550 0.459453 0.889628 O\n0.153412 0.465430 0.056099 O\n0.846588 0.534570 0.943901 O\n0.827166 0.928375 0.278262 O\n0.172834 0.071625 0.721738 O\n0.877090 0.752204 0.129086 O\n0.122910 0.247796 0.870914 O\n0.612615 0.936779 0.332470 O\n0.387385 0.063221 0.667530 O\n0.670136 0.721838 0.215857 O\n0.329864 0.278162 0.784143 O\n0.124746 0.913560 0.200227 O\n0.875254 0.086440 0.799773 O\n0.164994 0.754496 0.037497 O\n0.835006 0.245504 0.962503 O\n0.338815 0.893782 0.152454 O\n0.661185 0.106218 0.847546 O\n0.379977 0.756626 0.958100 O\n0.620023 0.243374 0.041900 O\n0.194995 0.453500 0.407033 O\n0.805005 0.546500 0.592967 O\n0.061594 0.602205 0.584557 O\n0.938406 0.397795 0.415443 O\n0.384531 0.477372 0.410579 O\n0.615469 0.522628 0.589421 O\n0.239597 0.627305 0.605365 O\n0.760403 0.372695 0.394635 O\n0.288926 0.287327 0.208651 O\n0.711074 0.712673 0.791349 O\n0.590981 0.434653 0.188614 O\n0.409019 0.565347 0.811386 O\n0.300708 0.771149 0.379505 O\n0.699292 0.228851 0.620495 O\n",
"nsites": 94,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Pt-Rb",
"density": 3.3738811490766487,
"density_atomic": 0.060108483329722295,
"volume": 1563.8391586819346,
"volume_molar": 10.018786744236793,
"formula_full": "Rb10 Pt6 C24 O54",
"formula_reduced": "Rb5Pt3(C4O9)3",
"formula_anonymous": "A3B5C12D27",
"energy": -663.00216889,
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"updated_at": "2021-11-28T01:35:26.428000Z",
"spacegroup": 2
},
{
"id": "mp-1219952",
"created_at": "2022-09-04T14:46:02.255771Z",
"structure_string": "Rb4 Pt2 I10 O4\n1.0\n4.363438 -6.707374 0.000000\n4.363438 6.707374 0.000000\n0.000000 0.000000 12.145906\nRb Pt I O\n4 2 10 4\ndirect\n0.466645 0.911547 0.260141 Rb\n0.088453 0.533355 0.760141 Rb\n0.533355 0.088453 0.760141 Rb\n0.911547 0.466645 0.260141 Rb\n0.970745 0.970745 0.531331 Pt\n0.029255 0.029255 0.031331 Pt\n0.275408 0.275408 0.482966 I\n0.673218 0.673218 0.591919 I\n0.326782 0.326782 0.091919 I\n0.724592 0.724592 0.982966 I\n0.155607 0.760374 0.507242 I\n0.239626 0.844393 0.007242 I\n0.760374 0.155607 0.507242 I\n0.844393 0.239626 0.007242 I\n0.944762 0.944762 0.265879 I\n0.055238 0.055238 0.765879 I\n0.465760 0.251241 0.183319 O\n0.748759 0.534240 0.683319 O\n0.534240 0.748759 0.683319 O\n0.251241 0.465760 0.183319 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "I-O-Pt-Rb",
"density": 4.8233086029480665,
"density_atomic": 0.028131231959523252,
"volume": 710.9535774607059,
"volume_molar": 21.407312586469672,
"formula_full": "Rb4 Pt2 I10 O4",
"formula_reduced": "Rb2PtI5O2",
"formula_anonymous": "AB2C2D5",
"energy": -66.85621783,
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"updated_at": "2021-11-28T01:37:17.013000Z",
"spacegroup": 36
},
{
"id": "mp-1095062",
"created_at": "2022-09-04T14:46:54.485182Z",
"structure_string": "Rb2 Pu1 Cl4 O2\n1.0\n0.185780 0.000000 5.786931\n-6.128186 3.793515 0.323574\n-6.128186 -3.793515 0.323574\nRb Pu Cl O\n2 1 4 2\ndirect\n0.780452 0.843113 0.843113 Rb\n0.219548 0.156887 0.156887 Rb\n0.500000 0.500000 0.500000 Pu\n0.717626 0.861783 0.356459 Cl\n0.717626 0.356459 0.861783 Cl\n0.282374 0.138217 0.643541 Cl\n0.282374 0.643541 0.138217 Cl\n0.712516 0.393390 0.393390 O\n0.287484 0.606610 0.606610 O\n",
"nsites": 9,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Pu-Rb",
"density": 3.6273526030974175,
"density_atomic": 0.033392960318056504,
"volume": 269.51788383773356,
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{
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"spacegroup": 14
},
{
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"structure_string": "Rb4 Pu4 P8 S28\n1.0\n12.542235 0.000000 0.000000\n0.000000 9.094079 0.000000\n0.000000 0.103917 9.950489\nRb Pu P S\n4 4 8 28\ndirect\n0.195182 0.632902 0.893957 Rb\n0.804818 0.367098 0.106043 Rb\n0.304818 0.132902 0.893957 Rb\n0.695182 0.867098 0.106043 Rb\n0.640752 0.107150 0.639852 Pu\n0.140752 0.392850 0.360148 Pu\n0.359248 0.892850 0.360148 Pu\n0.859248 0.607150 0.639852 Pu\n0.464871 0.802917 0.681879 P\n0.964871 0.697083 0.318121 P\n0.103934 0.024256 0.230308 P\n0.535129 0.197083 0.318121 P\n0.396066 0.524256 0.230308 P\n0.896066 0.975744 0.769692 P\n0.603934 0.475744 0.769692 P\n0.035129 0.302917 0.681879 P\n0.943057 0.326324 0.514154 S\n0.190252 0.354224 0.642275 S\n0.309748 0.854224 0.642275 S\n0.328163 0.576320 0.410386 S\n0.171837 0.076320 0.410386 S\n0.050420 0.076673 0.744921 S\n0.559459 0.286496 0.862419 S\n0.290246 0.388692 0.140148 S\n0.527379 0.930572 0.828050 S\n0.056943 0.673676 0.485846 S\n0.940541 0.786496 0.862419 S\n0.440541 0.713504 0.137581 S\n0.556943 0.826324 0.514154 S\n0.790246 0.111308 0.859852 S\n0.550420 0.423327 0.255079 S\n0.059459 0.213504 0.137581 S\n0.809748 0.645776 0.357725 S\n0.209754 0.888692 0.140148 S\n0.671837 0.423680 0.589614 S\n0.709754 0.611308 0.859852 S\n0.828163 0.923680 0.589614 S\n0.690252 0.145776 0.357725 S\n0.027379 0.569428 0.171950 S\n0.449580 0.576673 0.744921 S\n0.472621 0.069428 0.171950 S\n0.443057 0.173676 0.485846 S\n0.949580 0.923327 0.255079 S\n0.972621 0.430572 0.828050 S\n",
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{
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{
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]
}