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{
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{
"id": "mp-1225126",
"created_at": "2022-09-04T14:43:47.817328Z",
"structure_string": "Gd2 Mn3 Sb3 O14\n1.0\n3.703278 6.172469 0.000000\n-3.703278 6.172469 0.000000\n0.000000 4.019604 5.927548\nGd Mn Sb O\n2 3 3 14\ndirect\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.112343 0.112343 0.635795 O\n0.887657 0.887657 0.364205 O\n0.829168 0.829168 0.922846 O\n0.415963 0.415963 0.335104 O\n0.427124 0.825850 0.915202 O\n0.826886 0.422541 0.330352 O\n0.825850 0.427124 0.915202 O\n0.422541 0.826886 0.330352 O\n0.170832 0.170832 0.077154 O\n0.584037 0.584037 0.664896 O\n0.572876 0.174150 0.084798 O\n0.173114 0.577459 0.669648 O\n0.174150 0.572876 0.084798 O\n0.577459 0.173114 0.669648 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.547992329624396,
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"volume": 270.98815478923433,
"volume_molar": 7.417858238333805,
"formula_full": "Gd2 Mn3 Sb3 O14",
"formula_reduced": "Gd2Mn3Sb3O14",
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"updated_at": "2021-11-28T01:36:10.330000Z",
"spacegroup": 12
},
{
"id": "mp-1216129",
"created_at": "2022-09-04T14:46:21.460744Z",
"structure_string": "Y4 Mn6 Sb6 O28\n1.0\n-0.091944 -5.106001 -5.049697\n10.403612 -5.200500 5.328099\n-5.108831 -0.092162 5.049967\nY Mn Sb O\n4 6 6 28\ndirect\n0.499891 0.000028 0.500172 Y\n0.000006 0.499995 0.499916 Y\n0.999942 0.000002 0.000070 Y\n0.500046 0.499961 0.999907 Y\n0.500173 0.000217 0.000737 Mn\n0.000144 0.499747 0.999514 Mn\n0.749939 0.250034 0.999905 Mn\n0.750010 0.750057 0.499938 Mn\n0.250040 0.250032 0.499940 Mn\n0.250243 0.750044 0.000353 Mn\n0.000012 0.999956 0.500033 Sb\n0.499972 0.500053 0.499970 Sb\n0.249999 0.249981 0.999963 Sb\n0.749980 0.749982 0.999937 Sb\n0.750010 0.249993 0.499971 Sb\n0.249964 0.749999 0.499995 Sb\n0.317866 0.935661 0.117170 O\n0.817821 0.435639 0.117145 O\n0.682181 0.064358 0.882853 O\n0.182147 0.564339 0.882852 O\n0.165047 0.073709 0.407840 O\n0.665111 0.573682 0.407762 O\n0.834894 0.926355 0.592267 O\n0.334956 0.426303 0.592164 O\n0.454896 0.783328 0.828265 O\n0.954811 0.283684 0.828696 O\n0.545165 0.216259 0.171238 O\n0.045085 0.716668 0.171712 O\n0.365050 0.293879 0.826791 O\n0.865145 0.793891 0.826801 O\n0.968063 0.294140 0.429658 O\n0.467557 0.794012 0.429204 O\n0.634846 0.706126 0.173114 O\n0.134953 0.206119 0.173180 O\n0.032381 0.705982 0.570748 O\n0.531945 0.205864 0.570323 O\n0.756878 0.087118 0.418891 O\n0.256800 0.587101 0.418770 O\n0.168841 0.087073 0.829990 O\n0.668895 0.587047 0.829979 O\n0.243077 0.912873 0.581218 O\n0.743055 0.412853 0.581075 O\n0.831031 0.912936 0.169986 O\n0.331135 0.412917 0.169990 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Y",
"density": 5.641255673856039,
"density_atomic": 0.08020127089873329,
"volume": 548.6197351605178,
"volume_molar": 7.508784701933091,
"formula_full": "Y4 Mn6 Sb6 O28",
"formula_reduced": "Y2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -352.92945459,
"energy_per_atom": -8.021123967954544,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -323.68545459,
"band_gap": 1.1622000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0373794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.213000Z",
"spacegroup": 12
},
{
"id": "mp-556577",
"created_at": "2022-09-04T14:46:21.351667Z",
"structure_string": "Na6 Sb6 As4 O28\n1.0\n7.382251 0.000000 0.000000\n0.000000 6.566925 0.000000\n0.000000 3.752404 12.159403\nNa Sb As O\n6 6 4 28\ndirect\n0.000000 0.000000 0.000000 Na\n0.713219 0.535628 0.567253 Na\n0.286781 0.464372 0.432747 Na\n0.786781 0.535628 0.067253 Na\n0.500000 0.000000 0.500000 Na\n0.213219 0.464372 0.932747 Na\n0.240729 0.023104 0.746716 Sb\n0.259271 0.023104 0.246716 Sb\n0.759271 0.976896 0.253284 Sb\n0.740729 0.976896 0.753284 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.765131 0.415682 0.339547 As\n0.734869 0.415682 0.839547 As\n0.265131 0.584318 0.160453 As\n0.234869 0.584318 0.660453 As\n0.994174 0.933214 0.803408 O\n0.531335 0.317114 0.907947 O\n0.273708 0.705117 0.762794 O\n0.095121 0.610040 0.070656 O\n0.812136 0.670071 0.255692 O\n0.795533 0.033091 0.594652 O\n0.968665 0.317114 0.407947 O\n0.031335 0.682886 0.592053 O\n0.595121 0.389960 0.429344 O\n0.810238 0.899150 0.415759 O\n0.312136 0.329929 0.244308 O\n0.687864 0.670071 0.755692 O\n0.773708 0.294883 0.737206 O\n0.904879 0.389960 0.929344 O\n0.005826 0.066786 0.196592 O\n0.468665 0.682886 0.092053 O\n0.204467 0.966909 0.405348 O\n0.494174 0.066786 0.696592 O\n0.689762 0.899150 0.915759 O\n0.404879 0.610040 0.570656 O\n0.226292 0.705117 0.262794 O\n0.310238 0.100850 0.084241 O\n0.726292 0.294883 0.237206 O\n0.295533 0.966909 0.905348 O\n0.505826 0.933214 0.303408 O\n0.704467 0.033091 0.094652 O\n0.189762 0.100850 0.584241 O\n0.187864 0.329929 0.744308 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Sb",
"As",
"O"
],
"chemical_system": "As-Na-O-Sb",
"density": 4.552736788403639,
"density_atomic": 0.07464308152856407,
"volume": 589.471912184685,
"volume_molar": 8.067915521005757,
"formula_full": "Na6 Sb6 As4 O28",
"formula_reduced": "Na3Sb3(AsO7)2",
"formula_anonymous": "A2B3C3D14",
"energy": -274.73700643,
"energy_per_atom": -6.244022873409091,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -255.50100643,
"band_gap": 1.4022,
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"total_magnetization": 0.0040808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.327000Z",
"spacegroup": 14
},
{
"id": "mp-1225740",
"created_at": "2022-09-04T14:39:09.049037Z",
"structure_string": "Er2 Mn3 Sb3 O14\n1.0\n3.660599 6.152876 0.000000\n-3.660599 6.152876 0.000000\n0.000000 4.053024 6.014920\nEr Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.879410 0.879410 0.373915 O\n0.120590 0.120590 0.626085 O\n0.170405 0.170405 0.073505 O\n0.592066 0.592066 0.648064 O\n0.172282 0.572398 0.088991 O\n0.579209 0.169419 0.673201 O\n0.572398 0.172282 0.088991 O\n0.169419 0.579209 0.673201 O\n0.829595 0.829595 0.926495 O\n0.407934 0.407934 0.351936 O\n0.827718 0.427602 0.911009 O\n0.420791 0.830581 0.326799 O\n0.427602 0.827718 0.911009 O\n0.830581 0.420791 0.326799 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Sb",
"O"
],
"chemical_system": "Er-Mn-O-Sb",
"density": 6.671580749324572,
"density_atomic": 0.08119560276141354,
"volume": 270.9506334307925,
"volume_molar": 7.416831152415427,
"formula_full": "Er2 Mn3 Sb3 O14",
"formula_reduced": "Er2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -172.84008290999998,
"energy_per_atom": -7.856367404999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -158.21808291,
"band_gap": 1.1665,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.325000Z",
"spacegroup": 12
},
{
"id": "mp-1214026",
"created_at": "2022-09-04T14:39:42.689971Z",
"structure_string": "Ca3 La2 Sb3 O14\n1.0\n3.818852 6.548795 0.000000\n-3.818852 6.548795 0.000000\n0.000000 4.316284 6.192423\nCa La Sb O\n3 2 3 14\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.686859 0.686859 0.086370 O\n0.313141 0.313141 0.913630 O\n0.630940 0.092620 0.093970 O\n0.369060 0.907380 0.906030 O\n0.907380 0.369060 0.906030 O\n0.092620 0.630940 0.093970 O\n0.376115 0.376115 0.379252 O\n0.623885 0.623885 0.620748 O\n0.906043 0.906043 0.368440 O\n0.093957 0.093957 0.631560 O\n0.316138 0.911299 0.317443 O\n0.683862 0.088701 0.682557 O\n0.088701 0.683862 0.682557 O\n0.911299 0.316138 0.317443 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ca-La-O-Sb",
"density": 5.293228912974875,
"density_atomic": 0.07102935105257648,
"volume": 309.7311136028179,
"volume_molar": 8.478383472126001,
"formula_full": "Ca3 La2 Sb3 O14",
"formula_reduced": "Ca3La2Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -160.01427992,
"energy_per_atom": -7.27337636,
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"updated_at": "2021-11-28T01:34:30.546000Z",
"spacegroup": 12
},
{
"id": "mp-1221942",
"created_at": "2022-09-04T14:39:37.340248Z",
"structure_string": "Mn2 Bi3 Sb3 O14\n1.0\n5.241956 -5.241947 0.101204\n-0.101259 -5.242004 -5.242003\n5.241965 0.101212 -5.241955\nMn Bi Sb O\n2 3 3 14\ndirect\n0.000008 0.500018 0.999959 Mn\n0.500009 0.999966 0.500070 Mn\n0.999998 0.999995 0.500002 Bi\n0.500001 0.000001 0.999995 Bi\n0.499995 0.500000 0.500002 Bi\n0.500000 0.500003 0.999996 Sb\n0.000000 0.500004 0.500004 Sb\n0.000000 0.000000 0.999997 Sb\n0.614152 0.114158 0.614151 O\n0.385844 0.885847 0.385840 O\n0.082261 0.181099 0.681093 O\n0.681095 0.181099 0.082261 O\n0.681096 0.582261 0.681095 O\n0.917737 0.818903 0.318902 O\n0.318904 0.818901 0.917737 O\n0.318902 0.417740 0.318901 O\n0.647286 0.590193 0.090194 O\n0.090196 0.590195 0.647281 O\n0.090192 0.147283 0.090195 O\n0.352711 0.409810 0.909805 O\n0.909807 0.409806 0.352715 O\n0.909806 0.852716 0.909805 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 296.4240191410443,
"volume_molar": 8.11412349051047,
"formula_full": "Mn2 Bi3 Sb3 O14",
"formula_reduced": "Mn2Bi3Sb3O14",
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"energy": -153.68945966,
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"updated_at": "2021-11-28T01:34:34.380000Z",
"spacegroup": 166
},
{
"id": "mp-1214281",
"created_at": "2022-09-04T14:48:09.578886Z",
"structure_string": "Ca4 Mn6 Si6 O28\n1.0\n6.049049 0.000000 0.000000\n0.000000 8.670157 0.000000\n0.000000 3.053877 9.978024\nCa Mn Si O\n4 6 6 28\ndirect\n0.250000 0.331697 0.811624 Ca\n0.750000 0.668303 0.188376 Ca\n0.250000 0.238904 0.178721 Ca\n0.750000 0.761096 0.821279 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.665603 0.997019 Si\n0.750000 0.334397 0.002981 Si\n0.250000 0.805885 0.307250 Si\n0.750000 0.194115 0.692750 Si\n0.250000 0.715882 0.689518 Si\n0.750000 0.284118 0.310482 Si\n0.250000 0.616086 0.850755 O\n0.750000 0.383914 0.149245 O\n0.250000 0.407348 0.440685 O\n0.750000 0.592652 0.559315 O\n0.250000 0.098965 0.557982 O\n0.750000 0.901035 0.442018 O\n0.250000 0.915651 0.417749 O\n0.750000 0.084349 0.582251 O\n0.481307 0.770378 0.996784 O\n0.518693 0.229622 0.003216 O\n0.981307 0.229622 0.003216 O\n0.018693 0.770378 0.996784 O\n0.250000 0.055995 0.888939 O\n0.750000 0.944005 0.111061 O\n0.250000 0.944938 0.156925 O\n0.750000 0.055062 0.843075 O\n0.474937 0.823361 0.659420 O\n0.525063 0.176639 0.340580 O\n0.974937 0.176639 0.340580 O\n0.025063 0.823361 0.659420 O\n0.470725 0.694492 0.336680 O\n0.529275 0.305508 0.663320 O\n0.970725 0.305508 0.663320 O\n0.029275 0.694492 0.336680 O\n0.250000 0.574989 0.611704 O\n0.750000 0.425011 0.388296 O\n0.250000 0.502240 0.116701 O\n0.750000 0.497760 0.883299 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.5108879677807305,
"density_atomic": 0.08408026425976267,
"volume": 523.3094875161635,
"volume_molar": 7.162371351967725,
"formula_full": "Ca4 Mn6 Si6 O28",
"formula_reduced": "Ca2Mn3Si3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -350.87924358,
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"updated_at": "2021-11-28T01:38:32.362000Z",
"spacegroup": 11
},
{
"id": "mp-1191110",
"created_at": "2022-09-04T14:42:58.079178Z",
"structure_string": "La6 Mn4 Sb6 O28\n1.0\n-3.817508 -6.611974 0.000091\n-3.817589 -2.204110 11.975216\n-7.634954 -0.000037 0.000065\nLa Mn Sb O\n6 4 6 28\ndirect\n0.999992 0.000005 0.500005 La\n0.500002 0.500007 0.999994 La\n0.500001 0.999995 0.000003 La\n0.000006 0.500003 0.499991 La\n0.499990 0.999990 0.500003 La\n0.000007 0.500002 0.999993 La\n0.499999 0.500000 0.500002 Mn\n0.000000 0.999999 0.000000 Mn\n0.250000 0.250007 0.250001 Mn\n0.750002 0.749994 0.750001 Mn\n0.749998 0.750007 0.249995 Sb\n0.250004 0.249991 0.750003 Sb\n0.249994 0.750008 0.749999 Sb\n0.750004 0.249992 0.250000 Sb\n0.249998 0.750009 0.249998 Sb\n0.750002 0.249992 0.750006 Sb\n0.192612 0.422178 0.192607 O\n0.692604 0.922181 0.692607 O\n0.307396 0.077816 0.307395 O\n0.807388 0.577825 0.807390 O\n0.039993 0.278198 0.039988 O\n0.539968 0.778209 0.539977 O\n0.641805 0.278197 0.039993 O\n0.141834 0.778209 0.539972 O\n0.039997 0.278195 0.641806 O\n0.539969 0.778208 0.141839 O\n0.460028 0.221790 0.460030 O\n0.960009 0.721803 0.960009 O\n0.858167 0.221791 0.460027 O\n0.358192 0.721803 0.960010 O\n0.460027 0.221790 0.858168 O\n0.960006 0.721806 0.358192 O\n0.323315 0.586629 0.323317 O\n0.823309 0.086631 0.823310 O\n0.766734 0.586631 0.323321 O\n0.266742 0.086635 0.823316 O\n0.323326 0.586631 0.766726 O\n0.823320 0.086632 0.266744 O\n0.176694 0.913368 0.176691 O\n0.676685 0.413372 0.676684 O\n0.733260 0.913364 0.176683 O\n0.233268 0.413370 0.676677 O\n0.176679 0.913365 0.733259 O\n0.676676 0.413373 0.233269 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"O"
],
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"density": 6.130170899234271,
"density_atomic": 0.07278382243121258,
"volume": 604.5299426474071,
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{
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}